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   Atoms and molecules.
      Geometry, rotation and vibration of molecules.
Photophysical properties and excited state dynamics of 4,7-dithien-2-yl-2,1,3-benzothiadiazole
Alessandro Iagatti, Barbara Patrizi, Andrea Basagni, Agnese Marcelli, Andrea Alessi, Stefano Zanardi, Roberto Fusco, Mario Salvalaggio, Laura Bussotti and Paolo Foggi
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 13 June 2018
Formic acid catalyzed isomerization of protonated cytosine: a lower barrier reaction for tautomer production of potential biological importance
Lingxia Jin, Mengdan Lv, Mengting Zhao, Rui Wang, Caibin Zhao, Jiufu Lu, Ling Wang, Wenliang Wang and Yawen Wei
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 13 June 2018
Radicals derived from acetaldehyde and vinyl alcohol
Marissa L. Estep, W. James Morgan, Alexander T. Winkles, Adam S. Abbott, Nery Villegas-Escobar, J. Wayne Mullinax, Walter E. Turner, Xiao Wang, Justin M. Turney and Henry F. Schaefer
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3+
LeeAnn M. Sager and Srinivasan S. Iyengar
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects
Sebastian Mai, Hugo Gattuso, Maria Fumanal, Aurora Muñoz-Losa, Antonio Monari, Chantal Daniel and Leticia González
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes
Isabelle M. Dixon, Jean-Louis Heully, Fabienne Alary and Paul I. P. Elliott
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Noble gas bond and the behaviour of XeO3 under pressure
Chunju Hou, Xianlong Wang, Jorge Botana and Maosheng Miao
Phys. Chem. Chem. Phys., Vol: 19, No: 40 , published: 28 October 2017
Symmetry and dynamics of FHF anion in vacuum, in CD2Cl2 and in CCl4Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds
S. A. Pylaeva, H. Elgabarty, D. Sebastiani and P. M. Tolstoy
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
Optical and magnetic properties of antiaromatic porphyrinoids
Rashid R. Valiev, Heike Fliegl and Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation–π interactions
He Su, Qiyang Wu, Hongyan Wang and Hui Wang
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
Bonding and spectroscopic analyses of N2O–CS2and N2O–OCS heterodimer complexes and their atmospheric consequences
Samiyara Begum and Ranga Subramanian
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 October 2017
Augmented pH-sensitivity absorbance of a ruthenium(II) bis(bipyridine) complex with elongation of the conjugated ligands: an experimental and theoretical investigation
Siew San Tan, Susumu Yanagisawa, Kouji Inagaki, Yoshitada Morikawa and Mohammad B. Kassim
Phys. Chem. Chem. Phys., Vol: 19, No: 37 , published: 07 October 2017
Infrared spectroscopy of O˙ and OH in water clusters: evidence for fast interconversion between O˙ and OH˙OH
Jozef Lengyel, Milan Ončák, Andreas Herburger, Christian van der Linde and Martin K. Beyer
Phys. Chem. Chem. Phys., Vol: 19, No: 37 , published: 07 October 2017
Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform
Sohag Biswas and Bhabani S. Mallik
Phys. Chem. Chem. Phys., Vol: 19, No: 15 , published: 26 September 2017
Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M–(C2NH5)n
Bo Li, Chao Xu, Xuan Xu, Chaoyuan Zhu and Feng Long Gu
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 September 2017
Wheel-like, elongated, circular, and linear geometries in boron-based CnB7−n (n = 0–7) clusters: structural transitions and aromaticity
Lin-Yan Feng and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 September 2017
Ergothioneine and related histidine derivatives in the gas phase: tautomer structures determined by IRMPD spectroscopy and theory
Katrin Peckelsen, Jonathan Martens, Lisa Czympiel, Jos Oomens, Giel Berden, Dirk Gründemann, Anthony J. H. M. Meijer and Mathias Schäfer
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
How do ligands influence the quantum yields of cyclometalated platinum(II) complexes, a theoretical research study
Baozhu Yang, Shuang Huang and Jianhao Wang
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes
Wei Shen, Wenting Zhang and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
Origin of attraction in p-benzoquinone complexes with benzene and p-hydroquinone
Seiji Tsuzuki, Tadafumi Uchimaru and Taizo Ono
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
A structural study on the excimer state of an isolated benzene dimer using infrared spectroscopy in the skeletal vibration region
Mitsuhiko Miyazaki and Masaaki Fujii
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
Spin–orbit interaction and Renner–Teller effect in HCCCCH+ studied by high-resolution photoelectron spectroscopy
U. Jacovella and F. Merkt
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 September 2017
A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds
Suvonil Sinha Ray, Anirban Ghosh, Anindita Shit, Rajat K. Chaudhuri and Sudip Chattopadhyay
Phys. Chem. Chem. Phys., Vol: 19, No: 33 , published: 07 September 2017
A ground state potential energy surface for HONO based on a neural network with exponential fitting functions
Ekadashi Pradhan and Alex Brown
Phys. Chem. Chem. Phys., Vol: 19, No: 33 , published: 07 September 2017
Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea
John C. Mullaney, Chris Medcraft, David P. Tew, Luke Lewis-Borrell, Bernard T. Golding, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 07 September 2017
Less stable tautomers form stronger hydrogen bonds: the case of water complexes
Shmuel Zilberg and Bernhard Dick
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 07 September 2017
Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0and S1 PES along the Ce[double bond, length as m-dash]Ce and Ce–Cph torsions
Giorgio Orlandi, Marco Garavelli and Francesco Zerbetto
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 07 September 2017
Analysis of Molecular Configuration and Conformation by (Electronic and) Vibrational Circular Dichroism: Theoretical Calculation and Exciton Chirality Method
Tohru Taniguchi
Bull. Chem. Soc. Jpn., Vol: 90, No: 9 , published: 05 September 2017
Anharmonic vibrational effects in linear and two-dimensional electronic spectra
Arpa Galestian Pour, Craig Norman Lincoln, Václav Perlík, František Šanda and Jürgen Hauer
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 25 August 2017
Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studies
Saptarsi Mondal, Biswajit Biswas, Tonima Nandy and Prashant Chandra Singh
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 21 August 2017
Nucleophilicity and electrophilicity of the C(sp3)–H bond: methane and ethane binary complexes with iodine
Alberto Baggioli, Stefano V. Meille and Antonino Famulari
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 17 August 2017
Gas-phase vibrational spectroscopy of triphenylamine: the effect of charge on structure and spectra
Musleh Uddin Munshi, Giel Berden, Jonathan Martens and Jos Oomens
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
Vinícius Vaz da Cruz, Emelie Ertan, Rafael C. Couto, Sebastian Eckert, Mattis Fondell, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette Pietzsch, Freddy F. Guimarães, Hans Ågren, Faris Gel'mukhanov, Michael Odelius, Alexander Föhlisch and Victor Kimberg
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Ultrafast structural dynamics of photoexcited adenine
Sayan Mondal and Mrinalini Puranik
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
A perspective for investigating photo-induced molecular dynamics from within with femtosecond free electron lasers
Nora Berrah
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Accelerating direct quantum dynamics using graphical processing units
T. J. Penfold
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers
Christopher Copeland, Omkaran Menon, D. Majumdar, Szczepan Roszak and Jerzy Leszczynski
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 13 August 2017
The role of amino acid side chains in stabilizing dipeptides: the laser ablation Fourier transform microwave spectrum of Ac-Val-NH2
I. León, E. R. Alonso, S. Mata, C. Cabezas, M. A. Rodríguez, J.-U. Grabow and J. L. Alonso
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 13 August 2017
The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study
S. Carlotto, L. Floreano, A. Cossaro, M. Dominguez, M. Rancan, M. Sambi and M. Casarin
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 13 August 2017
Monocyclic aromatic compounds BnRgn(n−2)+ of boron and rare gases
Zhuo Zhe Li and An Yong Li
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
Solvation of a chiral carboxylic acid: effects of hydrogen bonding on the IR and VCD spectra of α-methoxyphenylacetic acid
Karoline Bünnemann and Christian Merten
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bond
Kanupriya Verma and K. S. Viswanathan
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculations
Johan van der Tol, Dewei Jia, Yejun Li, Valeriy Chernyy, Joost M. Bakker, Minh Tho Nguyen, Peter Lievens and Ewald Janssens
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
The covalently bound diazo group as an infrared probe for hydrogen bonding environments
Min You, Liyuan Liu and Wenkai Zhang
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
Fingerprints of inter- and intramolecular hydrogen bonding in saligenin–water clusters revealed by mid- and far-infrared spectroscopy
Daniël J. Bakker, Arghya Dey, Daniel P. Tabor, Qin Ong, Jérôme Mahé, Marie-Pierre Gaigeot, Edwin L. Sibert and Anouk M. Rijs
Phys. Chem. Chem. Phys., Vol: 19, No: 31 , published: 07 August 2017
Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N2–H+–N2, N2–D+–N2, and 15N2–H+15N2 in solid para-hydrogen
Hsin-Yi Liao, Masashi Tsuge, Jake A. Tan, Jer-Lai Kuo and Yuan-Pern Lee
Phys. Chem. Chem. Phys., Vol: 19, No: 31 , published: 07 August 2017
Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods
Deping Hu, Yan Fang Liu, Andrzej L. Sobolewski and Zhenggang Lan
Phys. Chem. Chem. Phys., Vol: 19, No: 29 , published: 07 August 2017
Effect of the cation on the stability of cation–glyme complexes and their interactions with the [TFSA] anion
Seiji Tsuzuki, Toshihiko Mandai, Soma Suzuki, Wataru Shinoda, Takenobu Nakamura, Tetsuya Morishita, Kazuhide Ueno, Shiro Seki, Yasuhiro Umebayashi, Kaoru Dokko and Masayoshi Watanabe
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 July 2017
Chiroptical properties of cryptophane-111
Thierry Buffeteau, Delphine Pitrat, Nicolas Daugey, Nathalie Calin, Marion Jean, Nicolas Vanthuyne, Laurent Ducasse, Frank Wien and Thierry Brotin
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 July 2017
Unusual cis-diprotonated forms and fluorescent aggregates of non-peripherally alkoxy-substituted metallophthalocyanines
P. Kasprzycki, L. Sobotta, S. Lijewski, M. Wierzchowski, T. Goslinski, J. Mielcarek, C. Radzewicz and P. Fita
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 24 July 2017
The gas-phase structure of dimethyl peroxide
Olfa Ferchichi, Najoua Derbel, Nejm-Eddine Jaidane, Thibaud Cours and Alexander Alijah
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 24 July 2017
Understanding water structure from Raman spectra of isotopic substitution H2O/D2O up to 573 K
Qingcheng Hu, Haiwen Zhao and Shunli Ouyang
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 24 July 2017
Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene
Michael Schneider, Martin Wilke, Marie-Luise Hebestreit, José Arturo Ruiz-Santoyo, Leonardo Álvarez-Valtierra, John T. Yi, W. Leo Meerts, David W. Pratt and Michael Schmitt
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 13 July 2017
Correction: Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy
Rebecca A. Coates, Christopher P. McNary, Georgia C. Boles, Giel Berden, Jos Oomens and P. B. Armentrout
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 13 July 2017
КВАНТОВО-ХИМИЧЕСКОЕ ИССЛЕДОВАНИЕ СТРУКТУРЫ И ДИНАМИЧЕСКОГО ПОВЕДЕНИЯ ТРИКАРБОНИЛЬНЫХ КОМПЛЕКСОВ МЕТАЛЛОВ 6-Й ГРУППЫ (CR, MO, W) C ПОЛИАРОМАТИЧЕСКИМИ УГЛЕВОДОРОДАМИ МЕТОДОМ ФУНКЦИОНАЛА ПЛОТНОСТИ
Жуляев Н.С., Глориозов И.П., Опруненко Ю.Ф., Сайллард Ж.И.
Изв. РАН. Сер. хим., Vol: 2017, No: 7 , published: 10 July 2017
ШЕСТИКООРДИНИРОВАННЫЙ НИТРОЗИЛЬНЫЙ КОМПЛЕКС СО-МЕЗО-ТЕТРА-П-ТОЛИЛПОРФИРИНА С ТРАНС-1-МЕТИЛИМИДАЗОЛЬНЫМ ЛИГАНДОМ
Оганесян А.А., Куртикян Т.С.
Изв. РАН. Сер. хим., Vol: 2017, No: 7 , published: 07 July 2017
ПРИСОЕДИНЕНИЕ ФЕНИЛАЦЕТИЛЕНА И КАМФОРЫ К КОМПЛЕКСУ [(DPP-BIAN)EU(DME)2] (DPP-BIAN - ДИАНИОН 1,2-БИС[(2,6-ДИИЗОПРОПИЛФЕНИЛ)ИМИНО]АЦЕНАФТЕНА)
Ямбулатов Д.С., Скатова А.А., Черкасов А.В., Федюшкин И.Л.
Изв. РАН. Сер. хим., Vol: 2017, No: 7 , published: 06 July 2017
The shortest Th–Th distance from a new type of quadruple bond
Han-Shi Hu and Nikolas Kaltsoyannis
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN+
Carlie M. Novak and Ryan C. Fortenberry
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3
Mingxiu Liu, Qingzhong Li and Steve Scheiner
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
Spectroscopic and microscopic investigations of tautomerization in porphycenes: condensed phases, supersonic jets, and single molecule studies
P. Fita, L. Grill, A. Listkowski, H. Piwoński, S. Gawinkowski, M. Pszona, J. Sepioł, E. Mengesha, T. Kumagai and J. Waluk
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
Probing the origins of vibrational mode specificity in intramolecular dynamics through picosecond time-resolved photoelectron imaging studies
Julia A. Davies, Laura E. Whalley and Katharine L. Reid
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory
Andrew M. Launder, Justin M. Turney, Jay Agarwal and Henry F. Schaefer
Phys. Chem. Chem. Phys., Vol: 19, No: 24 , published: 28 June 2017
Azaporphyrin phosphorus(V) complexes: synthesis, structure, and modification of optical properties
Taniyuki Furuyama and Nagao Kobayashi
Phys. Chem. Chem. Phys., Vol: 19, No: 24 , published: 28 June 2017
On the structures, spin states, and optical properties of titanium, platinum, and iron azacalixphyrins: a DFT study
Gabriel Marchand, Olivier Siri and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 19, No: 24 , published: 28 June 2017
Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes
Jeffrey M. Rodgers, Rachel M. Abaskharon, Bei Ding, Jianxin Chen, Wenkai Zhang and Feng Gai
Phys. Chem. Chem. Phys., Vol: 19, No: 24 , published: 28 June 2017
Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initioperspective
Venkatesan S. Thimmakondu and Amir Karton
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 23 June 2017
Exploring the structure and photodissociation mechanism of the electronic states of iodocarbene, CHI: a theoretical contribution
Shimin Shan, Peiyuan Yan, Xiaomei Zhang, Shuang Yin, Xiang Yuan, Haifeng Xu and Bing Yan
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 23 June 2017
Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state
Dominic Bernhard, Fabian Dietrich, Mariyam Fatima, Cristobal Perez, Anja Poblotzki, Georg Jansen, Martin A. Suhm, Melanie Schnell and Markus Gerhards
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 23 June 2017
СИНТЕЗ И СТРОЕНИЕ КОМПЛЕКСОВ РУТЕНИЯ [PH3PCH2С6H4F-4]2[RUCL6] И [PH3PCH2С6H4F-4][TRANS-RUCL4(DMSO-S)2]
Шарутин В.В., Шарутина О.К., Сенчурин В.С., Кодесс М.И.
Изв. РАН. Сер. хим., Vol: 2017, No: 6 , published: 20 June 2017
СИНТЕЗ ЗАМЕЩЕННЫХ ДИСУЛЬФОНИЛСОДЕРЖАЩИХ ПОЛИЦИКЛИЧЕСКИХ АЗИНОВ С УЗЛОВЫМ АТОМОМ АЗОТА. ВЛИЯНИЕ СТРОЕНИЯ 3-ЗАМЕЩЕННЫХ ИЛИДОВ ПИРИДИНИЯ НА РЕГИОСЕЛЕКТИВНОСТЬ ИХ РЕАКЦИИ С Е-1,2-ДИ(АЛКИЛСУЛЬФОНИЛ)-1,2-ДИХЛОРЭТЕНАМИ
Донцова Н.Е., Шестопалов А.М.
Изв. РАН. Сер. хим., Vol: 2017, No: 6 , published: 20 June 2017
СИНТЕЗ И СВОЙСТВА 1,2-ДИГИДРО-4(3H)-ХИНАЗОЛИНОНОВ
Хачатрян Д.С., Белусь С.К., Мисюрин В.А., Барышникова М.А., Колотаев А.В., Матевосян К.Р.
Изв. РАН. Сер. хим., Vol: 2017, No: 6 , published: 20 June 2017
Conformational landscape of the SF6 dimer as revealed by high resolution infrared spectroscopy and complexation with rare gas atoms
Pierre Asselin, Alexey Potapov, Andrew C. Turner, Vincent Boudon, Laurent Bruel, Marc-André Gaveau and Michel Mons
Phys. Chem. Chem. Phys., Vol: 19, No: 26 , published: 14 June 2017
СИНТЕЗ 3-(2-ГИДРОКСИФЕНИЛ)-1,5-ДИАЛКИЛ-1Н-1,2,4-ТРИАЗОЛОВ И ИХ ZN(II) КОМПЛЕКСОВ
Михайлов И.Е., Викрищук Н.И., Попов Л.Д., Белдовская А.Д., Душенко Г.А., Ревинский Ю.В., Минкин В.И.
Докл. РАН, Vol: 472, No: 6 , published: 10 June 2017
Unifying the microscopic picture of His-containing turns: from gas phase model peptides to crystallized proteins
Woon Yong Sohn, Sana Habka, Eric Gloaguen and Michel Mons
Phys. Chem. Chem. Phys., Vol: 19, No: 26 , published: 06 June 2017
Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions
Riccardo Spezia, Stefan Knecht and Benedetta Mennucci
Phys. Chem. Chem. Phys., Vol: 19, No: 26 , published: 06 June 2017
Does H4SO5 exist?
Fernando Murillo, Alba Vargas-Caamal, Sudip Pan, José Luis Cabellos, Miguel J. Mora-Fonz, Alvaro Muñoz-Castro, Albeiro Restrepo and Gabriel Merino
Phys. Chem. Chem. Phys., Vol: 19, No: 26 , published: 30 May 2017
Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigation
Lucas J. Karas, Patrick R. Batista, Renan V. Viesser, Cláudio F. Tormena, Roberto Rittner and Paulo R. de Oliveira
Phys. Chem. Chem. Phys., Vol: 19, No: 25 , published: 30 May 2017
Isomerization versus dissociation of phenylalanylglycyltryptophan radical cations
Xiaoyan Mu, Justin Kai-Chi Lau, Cheuk-Kuen Lai, K. W. Michael Siu, Alan C. Hopkinson and Ivan K. Chu
Phys. Chem. Chem. Phys., Vol: 19, No: 25 , published: 30 May 2017
Competing pathways in the near-UV photochemistry of acetaldehyde
Benjamin W. Toulson, Kara M. Kapnas, Dmitry A. Fishman and Craig Murray
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 24 May 2017
Tunnelling and barrier-less motions in the 2-fluoroethanol–water complex: a rotational spectroscopic and ab initio study
Wenyuan Huang, Javix Thomas, Wolfgang Jäger and Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 19, No: 19 , published: 21 May 2017
The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14
Miroslav Medved', Taye B. Demissie, Michael L. McKee and Drahomír Hnyk
Phys. Chem. Chem. Phys., Vol: 19, No: 19 , published: 21 May 2017
Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+
Georgia C. Boles, Cameron J. Owen, Giel Berden, Jos Oomens and P. B. Armentrout
Phys. Chem. Chem. Phys., Vol: 19, No: 19 , published: 21 May 2017
High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral molecules
S. Albert, I. Bolotova, Z. Chen, C. Fábri, M. Quack, G. Seyfang and D. Zindel
Phys. Chem. Chem. Phys., Vol: 19, No: 19 , published: 21 May 2017
Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs
Manuel J. Schuler, Thomas S. Hofer and Christian W. Huck
Phys. Chem. Chem. Phys., Vol: 19, No: 19 , published: 21 May 2017
Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum
Hongbao Li, Jun Jiang and Yi Luo
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide–water complex, and the sulfanilamide dimer
Thomas Uhlemann, Sebastian Seidel and Christian W. Müller
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 18 May 2017
Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrrole
Sergy Yu. Grebenshchikov and David Picconi
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Collision-induced dissociation of sodiated glucose and identification of anomeric configuration
Jien-Lian Chen, Hock Seng Nguan, Po-Jen Hsu, Shang-Ting Tsai, Chia Yen Liew, Jer-Lai Kuo, Wei-Ping Hu and Chi-Kung Ni
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Electronic structure and time-dependent description of rotational predissociation of LiH
P. Jasik, J. E. Sienkiewicz, J. Domsta and N. E. Henriksen
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 17 May 2017
Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions
Arseniy A. Otlyotov, Jan-Hendrik Lamm, Sebastian Blomeyer, Norbert W. Mitzel, Vladimir V. Rybkin, Yuriy A. Zhabanov, Natalya V. Tverdova, Nina I. Giricheva and Georgiy V. Girichev
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Electronic structure and conformational conversion of calix[4]arene complexes with alkali metal ions
Yoshiya Inokuchi, Kenta Hirai and Takayuki Ebata
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes
Pragya Verma, Zoltan Varga, Johannes E. M. N. Klein, Christopher J. Cramer, Lawrence Que and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
The rotational dynamics of H2 adsorbed in covalent organic frameworks
Tony Pham, Katherine A. Forrest, Matthew Mostrom, Joseph R. Hunt, Hiroyasu Furukawa, Juergen Eckert and Brian Space
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family
Xiao-Yun Zhao, Qiang Chen, Hai-Ru Li, Yue-Wen Mu, Hai-Gang Lu and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 19, No: 18 , published: 14 May 2017
An FTIR emission study of the products of NO A2Σ+ (v = 0, 1) + O2 collisions
Julian Few, James D. Fletcher, Gus Hancock, Jennifer L. Redmond and Grant A. D. Ritchie
Phys. Chem. Chem. Phys., Vol: 19, No: 18 , published: 14 May 2017
Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics
Vivek K. Yadav and Michael L. Klein
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Isomerisation of an intramolecular hydrogen-bonded photoswitch: protonated azobis(2-imidazole)
James N. Bull, Michael S. Scholz, Neville J. A. Coughlan and Evan J. Bieske
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Structural analyses of isolated cyclic tetrapeptides with varying amino acid residues
A. Stamm, D. Maué, A. Schaly, S. Schlicher, J. Bartl, S. Kubik and M. Gerhards
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
Conformation of protonated glutamic acid at room and cryogenic temperatures
Aude Bouchet, Johanna Klyne, Shun-ichi Ishiuchi, Masaaki Fujii and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
A conformational study of protonated noradrenaline by UV–UV and IR dip double resonance laser spectroscopy combined with an electrospray and a cold ion trap method
Hiromichi Wako, Shun-ichi Ishiuchi, Daichi Kato, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet and Masaaki Fujii
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design
Alan R. Baggio, Daniel F. S. Machado, Valter H. Carvalho-Silva, Leonardo G. Paterno and Heibbe Cristhian B. de Oliveira
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
Correcting the record: the dimers and trimers oftrans-N-methylacetamide
Thomas Forsting, Hannes C. Gottschalk, Beppo Hartwig, Michel Mons and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
Rotational spectra of tetracyclic quinolizidine alkaloids: does a water molecule flip sparteine?
Alberto Lesarri, Ruth Pinacho, Lourdes Enríquez, José E. Rubio, Martín Jaraíz, José L. Abad and Marco A. Gigosos
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 05 May 2017
Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission
S. Chandra Shekar, Sanjay Kumar Meena and R. S. Swathi
Phys. Chem. Chem. Phys., Vol: 19, No: 16 , published: 28 April 2017
The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinone
E. M. Neeman, J.-R. Avilés-Moreno and T. R. Huet
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 27 April 2017
A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation
Mihajlo Etinski and Christel M. Marian
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 27 April 2017
Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach
Ana P. de Lima Batista, Antonio G. S. de Oliveira-Filho and Sérgio E. Galembeck
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 27 April 2017
Mapping gas phase dipeptide motions in the far-infrared and terahertz domain
Jérôme Mahé, Daniël J. Bakker, Sander Jaeqx, Anouk M. Rijs and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 27 April 2017
Corannulene and its complex with water: a tiny cup of water
Cristóbal Pérez, Amanda L. Steber, Anouk M. Rijs, Berhane Temelso, George C. Shields, Juan Carlos Lopez, Zbigniew Kisiel and Melanie Schnell
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 25 April 2017
Гермилены и станнлены на основе аминобисфенолятных лигандов:внедрение по связи C-BR
Зайцев К.В., Кучук Е.А., Чураков А.В., Зайцева Г.С., Егоров М.П., Карлов С.С.
Изв. РАН. Сер. хим., Vol: 2017, No: 4 , published: 15 April 2017
Состояние в растворе и комплексообразующие свойства 1,4-бис(амидометилсульфинил)бутана в отношении железа(III),меди(II),кобальта(II),никеля(II)и марганца(II)
Неклюдов В.В., Боос Г.А., Шулаева М.М., Чмутова Г.А., Багина Ю.И., Сальников Ю.И., Амиров Р.Р.
Изв. РАН. Сер. хим., Vol: 2017, No: 4 , published: 15 April 2017
Can there be a multi-bond between noble gas and metal? A theoretical study of F2XeMoF2
Kunqi Gao and Li Sheng
Phys. Chem. Chem. Phys., Vol: 19, No: 14 , published: 14 April 2017
in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[34,10][7]metacyclophane and [34,10][7]metacyclophane as well as their halogen substituted analogues
Milena Vujović, Matija Zlatar, Miloš Milčić and Maja Gruden
Phys. Chem. Chem. Phys., Vol: 19, No: 14 , published: 14 April 2017
СИНТЕЗ И ИССЛЕДОВАНИЕ СТРУКТУРЫ 5,7(4,6)-ДИ(ТРЕТ-БУТИЛ)-2-(6,8-ДИМЕТИЛ-4-ХЛОРХИНОЛИН-2-ИЛ)-1,3-ТРОПОЛОНОВ МЕТОДАМИ КВАНТОВОЙ ХИМИИ И ДВУМЕРНОЙ КОРРЕЛЯЦИОННОЙ СПЕКТРОСКОПИИ ЯМР
Бородкин Г.С., Колодина А.А., Дороган И.В., Гусаков Е.А., Бородкина И.Г., Чепурной П.Б., Саяпин Ю.А.
Докл. РАН, Vol: 472, No: 3 , published: 10 April 2017
Competition between stacked and hydrogen bonded structures of cytosine aggregates
Jorge González, Imanol Usabiaga, Pedro F. Arnaiz, Iker León, Rodrigo Martínez, Judith Millán and José A. Fernández
Phys. Chem. Chem. Phys., Vol: 19, No: 13 , published: 07 April 2017
The radio spectra of planar aromatic heterocycles: how to quantify and predict the negative inertial defects
Michaela K. Jahn, Jens-Uwe Grabow, Michael J. Travers, Dennis Wachsmuth, Peter D. Godfrey and Don McNaughton
Phys. Chem. Chem. Phys., Vol: 19, No: 13 , published: 07 April 2017
Infrared-pump–x-ray-probe spectroscopy of vibrationally excited molecules
Nina Ignatova, Vinícius V. da Cruz, Rafael C. Couto, Emilie Ertan, Michael Odelius, Hans Ågren, Freddy F. Guimarães, Andrei Zimin, Sergey P. Polyutov, Faris Gel'mukhanov, and Victor Kimberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 4 , published: 07 April 2017
On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes
Marco Fusè, Isabella Rimoldi, Edoardo Cesarotti, Sergio Rampino and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 19, No: 13 , published: 07 April 2017
Insights into the enhanced CeN triple bond in the HCeN molecule
Zhen Pu, Wenjie Yu, Soumendra K. Roy, Chaoyang Li, Bingyun Ao, Tianwei Liu, Maobing Shuai and Xuefeng Wang
Phys. Chem. Chem. Phys., Vol: 19, No: 12 , published: 28 March 2017
Negative Hyperconjugation in Acidity of Polyfluorinated Alkanes. A Natural Bond Orbital Analysis
Masahiko Suenaga,Kazuhide Nakata,José-Luis M. Abboud,Masaaki Mishima
Bull. Chem. Soc. Jpn., Vol: 90, No: 3 , published: 17 March 2017
Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations
Tatsuhiko Ohto, Johannes Hunger, Ellen H. G. Backus, Wataru Mizukami, Mischa Bonn and Yuki Nagata
Phys. Chem. Chem. Phys., Vol: 19, No: 10 , published: 14 March 2017
Electronic spectroscopy of ethyl bromide probed by VUV photoabsorption and quantum chemical calculations
Aparna Shastri, Param Jeet Singh, Sunanda Krishnakumar, Asim Kumar Das and B. N. Raja Sekhar
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?
Aurelie Perveaux, Maxime Lorphelin, Benjamin Lasorne and David Lauvergnat
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Vibrational intensities in the mobile block Hessian approximation
Richard Terrett, Rob Stranger, Terry Frankcombe and Ronald J. Pace
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Палладиевые комплексы 1-метил-3-фенилиндазола
Булыгина Л.А., Хрущева Н.С., Иконников Н.С., Соколов В.И.
Изв. РАН. Сер. хим., Vol: 2017, No: 3 , published: 01 March 2017
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory
Junwei Lucas Bao, Xin Zhang, Xuefei Xu and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 19, No: 8 , published: 28 February 2017
Massive dihydrogen uptake by anionic carbon chains
Therese Davis Della and Cherumuttathu H. Suresh
Phys. Chem. Chem. Phys., Vol: 19, No: 8 , published: 28 February 2017
Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–[H with combining right harpoon above (vector)]stretching band in the gaseous (CH3)2O⋯HCl complex
Najeh Rekik, Jamal Suleiman, Paul Blaise, Marek J. Wojcik, Henryk T. Flakus and Takahito Nakajima
Phys. Chem. Chem. Phys., Vol: 19, No: 8 , published: 28 February 2017
Molecular structure of clonidine: gas-phase electron diffraction, single-crystal X-ray diffraction and quantum chemical studies
Inna N. Kolesnikova, Anatolii N. Rykov, Igor F. Shishkov, Victor A. Tafeenko and Leonid A. Aslanov
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
Successive lithiation of acetylene, ethylene and benzene: a comprehensive computational study of large static second hyperpolarizability
Avijit Mondal, Kaushik Hatua, Ria Sinha Roy and Prasanta K. Nandi
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex
Elijah G. Schnitzler, Nathan A. Seifert, Supriya Ghosh, Javix Thomas, Yunjie Xu and Wolfgang Jäger
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
Characterising molecules for fundamental physics: an accurate spectroscopic model of methyltrioxorhenium derived from new infrared and millimetre-wave measurements
Pierre Asselin, Yann Berger, Thérèse R. Huet, Laurent Margulès, Roman Motiyenko, Richard J. Hendricks, Michael R. Tarbutt, Sean K. Tokunaga and Benoît Darquié
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
ИЗУЧЕНИЕ РАСПАДА НИТРОЗИЛЬНОГО КОМПЛЕКСА ЖЕЛЕЗА ТИПА µ-N–C–S И ЕГО ВЗАИМОДЕЙСТВИЕ С GSH В ВОДНОМ РАСТВОРЕ
Покидова О.В., Шкондина Н.И., Руднева Т.Н., Котельников А.И., Сырцова Л.А., Санина Н.А., Алдошин С.М.
Докл. РАН, Vol: 473, No: 2 , published: 09 February 2017
Molecular electronic structure in one-dimensional Coulomb systems
Caleb J. Ball, Pierre-François Loos and Peter M. W. Gill
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
Microsolvation of the pyrrole cation (Py+) with nonpolar and polar ligands: infrared spectra of Py+–Ln with L = Ar, N2, and H2O (n ≤ 3)
Markus Schütz, Yoshiteru Matsumoto, Aude Bouchet, Murat Öztürk and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene
Igor Lyskov, Horst Köppel and Christel M. Marian
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
(Инденил)иридакарборан (η5-indenyl)Ir(η-7,8-C2B9H11): синтез, структура и природа связи
Д. А. Логинов, В. О. Идрисов, Ю. В. Нелюбина, Ю. Н. Ласькова, А. Р. Кудинов
Изв. РАН. Сер. хим., Vol: 2017, No: 2 , published: 01 February 2017
Квантово-химическое моделирование валентно-таутомерных аддуктов бис-хелатов CoII с пирен-4,5-дииминами
В. И. Минкин, А. А. Старикова, А. Г. Стариков
Изв. РАН. Сер. хим., Vol: 2017, No: 2 , published: 01 February 2017
The driving force for Π-bond localization and bond alternation in trisannelated benzenes
Xuhui Lin, Zhenhua Chen and Wei Wu
Phys. Chem. Chem. Phys., Vol: 19, No: 4 , published: 28 January 2017
Pentagonal five-center four-electron π bond in ternary B3N2H5 cluster: an extension of the concept of three-center four-electron ω bond
Da-Zhi Li, Lin-Yan Feng, Ling Pei, Li-Juan Zhang, Shu-Guo Wu and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
Chirped-pulse Fourier transform millimeter-wave spectroscopy of ten vibrationally excited states of i-propyl cyanide: exploring the far-infrared region
Benjamin E. Arenas, Sébastien Gruet, Amanda L. Steber, Barbara M. Giuliano and Melanie Schnell
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
Raman optical activity of tetra-alanine in the poly(L-proline) II type peptide conformation
Masakazu Furuta, Tomotsumi Fujisawa, Hiroyasu Urago, Takahiro Eguchi, Takahito Shingae, Satoshi Takahashi, Ewan W. Blanch and Masashi Unno
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
Structures of protonated hydrogen sulfide clusters, H+(H2S)n, highlighting the nature of sulfur-centered intermolecular interactions
Dandan Wang and Asuka Fujii
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
The strongest CO binding and the highest C–O stretching frequency
Ranajit Saha, Sudip Pan, Gernot Frenking, Pratim K. Chattaraj and Gabriel Merino
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
Theoretical investigation of gas-phase molecular complex formation between 2-hydroxy thiophenol and a water molecule
Debojit Kumar Deb and Biplab Sarkar
Phys. Chem. Chem. Phys., Vol: 19, No: 3 , published: 21 January 2017
A full dimensional potential for H2O2 (X1A) covering all dissociation channels
Daniela V. Coelho and João Brandão
Phys. Chem. Chem. Phys., Vol: 19, No: 2 , published: 14 January 2017
The role of arsenic in the hydrolysis and DNA metalation processes in an arsenous acid–platinum(II) anticancer complex
T. Marino, A. Parise and N. Russo
Phys. Chem. Chem. Phys., Vol: 19, No: 2 , published: 14 January 2017
The conformational landscape of 2-(4-fluoro-phenyl)-ethylamine: consequences of fluorine substitution at the para position
Afik Shachar, Nitzan Mayorkas, Hanan Sachs and Ilana Bar
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Dehydro-oxazole, thiazole and imidazole radicals: insights into the electronic structure, stability and reactivity aspects
Anamika Mukhopadhyay, Lilit Jacob and Sugumar Venkataramani
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Conformational equilibrium and internal dynamics in the iso-propanol–water dimer
Luca Evangelisti, Qian Gou, Gang Feng, Walther Caminati, Griffin J. Mead, Ian A. Finneran, P. Brandon Carroll and Geoffrey A. Blake
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Comparative experimental and theoretical study of the rotational excitation of CO by collision with ortho- and para-D2 molecules
T. Stoecklin, A. Faure, P. Jankowski, S. Chefdeville, A. Bergeat, C. Naulin, S. B. Morales and M. Costes
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Regarding the torsional flexibility of the dihydrolipoic acid's pharmacophore: 1,3-propanedithiol
Annalisa Vigorito, Camilla Calabrese, Ettore Paltanin, Sonia Melandri and Assimo Maris
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Строение и конформационный анализ 2-окси-5-изобутил-1,3,2-диоксаборинана
Валиахметова О.Ю., Тюмкина Т.В., Мещерякова Е.С., Халилов Л.М., Кузнецов В.В.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Комплексообразование палладия(II) и платины(II) с 6-трет-бутил-2-тиоурацилом
Голубятникова Л.Г., Хисамутдинов Р.А., Грабовский С.А., Кабальнова Н.Н., Муринов Ю.И.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Синтез и строение комплексов палладия [PH3P(CH2)3PPH3][PDBR4], [PH3P(CH2)3PPH3][PD2BR6]·DMF и [PH3P(CH2)3PPH3][PDBR3(DMSO-S)]2
Шарутин В.В., Шарутина О.К., Сенчурин В.С., Ильченко И.А., Андреев П.В.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Квантово-химическое исследование строения и спектральных свойств комплексов железа(II) и рутения(II) на основе производных полипиридина — сенсибилизаторов для DSSC
А. А. Цатурян, И. Н. Щербаков, Т. В. Швыдко, В. А. Коган
Изв. РАН. Сер. хим., Vol: 2017, No: 1 , published: 01 January 2017
Синтез, строение и фотолюминесцентные свойства N-{2-[5-(2-гидроксифенилметиленамино)-1-алкилбензимидазол-2-ил]фенил}-4-метилбензолсульфамидов и их комплексов с цинком
Кощиенко Ю.В., Бурлов А.С., Макарова Н.И., Власенко В.Г., Николаевский С.А., Кискин М.А., Александров Г.Г., Гарновский Д.А., Метелица А.В., Минкин В.И.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Синтез, спектральные, магнитные и термические свойства комплексов тетрахлорокобальтатов Се(IV) с пиридиноил(аминобензоил)гидразонами 2-гидроксиарилальдегидов
Шматкова Н.В., Сейфуллина И.И., Власенко В.Г., Тригуб А.Л., Левченков С.И., Хитрич Н.В.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Спектрально-люминесцентные свойства 5-(2-гидроксифенил)-3-этил-1-(пиридин-2-ил)-1h-1,2,4-триазола и его ве(ii)-комплекса
Михайлов И.Е., Попов Л.Д., Викрищук Н.И., Белдовская А.Д., Душенко Г.А., Ревинский Ю.В., Минкин В.И.
Ж. общ. химии, Vol: 87, No: 1 , published: 01 January 2017
Теоретическое и экспериментальное изучение имин-енаминной таутомерии продуктов конденсации пропаналя с 4-аминобензойной кислотой в этаноле
П. А. Калмыков, И. А. Ходов, В. В. Клочков, М. В. Клюев
Изв. РАН. Сер. хим., Vol: 2017, No: 1 , published: 01 January 2017
An ab initio study of the ground and excited electronic states of the methyl radical
A. Zanchet, L. Bañares, M. L. Senent and A. García-Vela
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Synthesis and reductive elimination of arylPd(II) trifluoromethyl complexes: a remarkable concentration effect on chemoselectivity
Song-Lin Zhang and Zhu-Qin Deng
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
Vytor Oliveira, Elfi Kraka and Dieter Cremer
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Insights into bonding interactions and excitation energies of 3d–4f mixed lanthanide transition metal macrocyclic complexes
Walter A. Rabanal-León, Juliana A. Murillo-López and Ramiro Arratia-Pérez
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Dipolar molecules inside C70: an electric field-driven room-temperature single-molecule switch
Cina Foroutan-Nejad, Valery Andrushchenko and Michal Straka
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Identification of photofragmentation patterns in trihalide anions by global analysis of vibrational wavepacket dynamics in broadband transient absorption data
Sebastian Schott, Lea Ress, Jan Hrušák, Patrick Nuernberger and Tobias Brixner
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Unusual acid–base properties of the P4 molecule in hydrogen-, halogen-, and pnicogen-bonded complexes
Ibon Alkorta, José Elguero and Janet E. Del Bene
Phys. Chem. Chem. Phys., Vol: 18, No: 47 , published: 21 December 2016
Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical study
Demeter Tzeli, Ioannis D. Petsalakis and Giannoula Theodorakopoulos
Phys. Chem. Chem. Phys., Vol: 18, No: 47 , published: 21 December 2016
Choosing the right precursor for thermal decomposition solution-phase synthesis of iron nanoparticles: tunable dissociation energies of ferrocene derivatives
Cameron H. W. Kelly and Matthias Lein
Phys. Chem. Chem. Phys., Vol: 18, No: 47 , published: 21 December 2016
Far-infrared spectra of the tryptamine A conformer by IR-UV ion gain spectroscopy
Michael Schmitt, Frans Spiering, Vitali Zhaunerchyk, Rienk T. Jongma, Sander Jaeqx, Anouk M. Rijs and Wim J. van der Zande
Phys. Chem. Chem. Phys., Vol: 18, No: 47 , published: 21 December 2016
Supramolecular influence on cistrans isomerization probed by ion mobility spectrometry
Izabella Czerwinska, Alexander Kulesza, Changmin Choi, Fabien Chirot, Anne-Laure Simon, Johann Far, Chistopher Kune, Edwin de Pauw and Philippe Dugourd
Phys. Chem. Chem. Phys., Vol: 18, No: 47 , published: 21 December 2016
Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity
David Mendive-Tapia, Luuk Kortekaas, Jorn D. Steen, Aurélie Perrier, Benjamin Lasorne, Wesley R. Browne and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 18, No: 45 , published: 07 December 2016
Vibrational spectroscopy as a direct stereochemical probe for polyhydroxylated molecules
F. Passareli, A. N. L. Batista, A. J. Cavalheiro, W. A. Herrebout and J. M. Batista Junior
Phys. Chem. Chem. Phys., Vol: 18, No: 45 , published: 07 December 2016
Experimental and theoretical identification of the Fe(VII) oxidation state in FeO4
Jun-Bo Lu, Jiwen Jian, Wei Huang, Hailu Lin, Jun Li and Mingfei Zhou
Phys. Chem. Chem. Phys., Vol: 18, No: 45 , published: 07 December 2016
Molecular and Crystal Structures of Dicationic Tetrakis(1,3-benzodithiol-2-ylidene)cyclopentanone
Masafumi Ueda, Akimi Tahara, Takashi Shirahata, and Yohji Misaki
Bull. Chem. Soc. Jpn., Vol: 89, No: 12 , published: 01 December 2016
Дихлоридные и бис(алкильные) комплексы редкоземельных металлов, содержащие амидинат-амидопиридинатные лиганды: синтез, строение и реакционная способность
В. Ю. Радьков, А. В. Черкасов, Т. А. Ковылина, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2016, No: 12 , published: 01 December 2016
Синтез, строение и магнитные свойства биядерных комплексов NiII с анионами 3,5-ди(трет-бутил)бензойной, 4-гидрокси-3,5-ди(трет-бутил)бензойной кислот и 2,3-лутидином
С. А. Николаевский, М. А. Кискин, А. А. Старикова, Н. Н. Ефимов, А. А. Сидоров, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2016, No: 12 , published: 01 December 2016
Амидинатбис(боргидридные) комплексы редкоземельных металлов [6-Me-C5H3N-2-CH2C(NPri)2]Ln(BH4)2THF2 (Ln = Y, Nd): синтез, строение и каталитическая активность в полимеризации изопрена
Г. Г. Скворцов, А. О. Толпыгин, Д. М. Любов, Н. М. Хамалетдинова, А. В. Черкасов, К. А. Лысенко, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2016, No: 12 , published: 01 December 2016
An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters
Kun-Lin Ho, Lo-Yun Lee, Marusu Katada, Asuka Fujii and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 18, No: 44 , published: 28 November 2016
Tuning the vibrational coupling of H3O+ by changing its solvation environment
Jake A. Tan, Jheng-Wei Li, Cheng-chau Chiu, Hsin-Yi Liao, Hai Thi Huynh and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 18, No: 44 , published: 28 November 2016
Local NH–π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ* excitation on the π H-bond strength, as revealed from studies of isolated model peptides
Woon Yong Sohn, Valérie Brenner, Eric Gloaguen and Michel Mons
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
Characterization of N⋯O non-covalent interactions involving σ-holes: “electrostatics” or “dispersion”
Rahul Shukla and Deepak Chopra
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2
Jun Li, Richard Dawes and Hua Guo
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi, Klaus Hermann and Michel A. Van Hove
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
A theoretical study of weak interactions in phenylenediamine homodimer clusters
Chengqian Yuan, Haiming Wu, Meiye Jia, Peifeng Su, Zhixun Luo and Jiannian Yao
Phys. Chem. Chem. Phys., Vol: 18, No: 42 , published: 14 November 2016
A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues
Junjie Li, Alexander B. Pacheco, Krishnan Raghavachari and Srinivasan S. Iyengar
Phys. Chem. Chem. Phys., Vol: 18, No: 42 , published: 14 November 2016
Metallic cyanoacetylides of copper, silver and gold: generation and structural characterization
Carlos Cabezas, Carmen Barrientos, Antonio Largo, Jean-Claude Guillemin and J. L. Alonso
Phys. Chem. Chem. Phys., Vol: 18, No: 41 , published: 07 November 2016
Infrared spectra of ovalene (C32H14) and hydrogenated ovalene (C32H15˙) in solid para-hydrogen
Masashi Tsuge, Mohammed Bahou, Yu-Jong Wu, Louis Allamandola and Yuan-Pern Lee
Phys. Chem. Chem. Phys., Vol: 18, No: 41 , published: 07 November 2016
Direct photoisomerization of CH2I2vs. CHBr3 in the gas phase: a joint 50 fs experimental and multireference resonance-theoretical study
Veniamin A. Borin, Sergey M. Matveev, Darya S. Budkina, Patrick Z. El-Khoury and Alexander N. Tarnovsky
Phys. Chem. Chem. Phys., Vol: 18, No: 41 , published: 07 November 2016
Квантово-химические исследования азолов. Сообщение 9. Галогенирование тетразола по схеме отщепления—присоединения без предварительного образования N-протонированных азолиевых солей
Л. И. Беленький, А. Н. Субботин, Н. Д. Чувылкин
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Донорно-стабилизированные гермилиевые катионы. К схеме образования бисхелатных гермилиевых ионов на примере комплексов с лактамометильным (С,О)-хелатным лигандом — производных энантолактама
А. А. Корлюков, Е. А. Комиссаров, Е. П. Крамарова, А. Г. Шипов, Вад. В. Негребецкий, С. Ю. Быликин, Ю. И. Бауков
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Химические свойства 3a,6a-диаза-1,4-дифосфапенталена. Присоединение полигалогенуглеводородов
А. Н. Корнев, В. Е. Гальперин, В. В. Сущев, Ю. С. Панова, Г. К. Фукин, А. В. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Бисалкильные комплексы скандия, иттрия и иттербия, стабилизированные моноанионными амидопиридиновыми лигандами
Д. М. Любов, В. Ю. Радьков, А. В. Черкасов, Г. К. Фукин, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Синтез, структура и свойства гетерометаллического молекулярного комплекса [Co2Gd(NO3)(piv)6(py)2] и координационного полимера [{CoGd(dma)2}2(bdc)5]•4DMA
А. А. Сапьяник, И. А. Луценко, М. А. Кискин, А. А. Сидоров, И. Л. Еременко, Д. Г. Самсоненко, Д. Н. Дыбцев, В. П. Федин
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Синтез, структура и комплексообразование бискраунсодержащих 1,4-дистирилбензолов
А. И. Ведерников, В. Н. Нуриев, О. В. Федоров, А. А. Моисеева, Н. А. Курчавов, Л. Г. Кузьмина, А. Я. Фрейдзон, Е. С. Подъячева, А. В. Медведько, С. З. Вацадзе, С. П. Громов
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters
G. L. Gutsev, K. G. Belay, K. V. Bozhenko, L. G. Gutsev and B. R. Ramachandran
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
The first example of ab initio calculations of ff transitions for the case of [Eu(DOTP)]5− complex—experiment versus theory
Rafał Janicki, Andrzej Kędziorski and Anna Mondry
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
Resonant multiphoton ionisation probe of the photodissociation dynamics of ammonia
Adam D. Smith, Hannah M. Watts, Edward Jager, Daniel A. Horke, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman and Russell S. Minns
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
Controlling the rotational and hyperfine state of ultracold Rb87Cs133 molecules
Philip D. Gregory, Jesus Aldegunde, Jeremy M. Hutson, and Simon L. Cornish
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 4 , published: 28 October 2016
Application of classical simulations for the computation of vibrational properties of free molecules
Denis S. Tikhonov, Dmitry I. Sharapa, Jan Schwabedissen and Vladimir V. Rybkin
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
Charge-transfer and isomerization reactions of trans-4-(N-arylamino)stilbenes
Hsuan-Hsiao Yao, Hsu-Hsiang Cheng, Chao-Han Cheng, Cheng-Kai Lin, Jye-Shane Yang and I-Chia Chen
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
The computational prediction of Raman and ROA spectra of charged histidine tautomers in aqueous solution
Salvatore Cardamone, Beth A. Caine, Ewan Blanch, Maria G. Lizio and Paul L. A. Popelier
Phys. Chem. Chem. Phys., Vol: 18, No: 39 , published: 21 October 2016
A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics
C. D. Rankine, J. P. F. Nunes, M. S. Robinson, P. D. Lane and D. A. Wann
Phys. Chem. Chem. Phys., Vol: 18, No: 39 , published: 21 October 2016
Ab initio molecular dynamics study of Se(IV) species in aqueous environment
Sangkha Borah and P. Padma Kumar
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Variational first hyperpolarizabilities of 2,3-naphtho-15-crown-5 ether derivatives with cation-complexing: a potential and selective cation detector
Hai-Ling Yu, Wen-Yong Wang, Bo Hong, Ying Zong, Yan-Ling Si and Zhong-Qiang Hu
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Infrared spectrum of the cold ortho-fluorinated protonated neurotransmitter 2-phenylethylamine: competition between NH+⋯π and NH+⋯F interactions
Markus Schütz, Aude Bouchet and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicity
Masayuki Nakagaki and Shigeyoshi Sakaki
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Complexes of Ni(II) and Cu(II) with small peptides: deciding whether to deprotonate
Robert C. Dunbar, Jonathan Martens, Giel Berden and Jos Oomens
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects
Matias R. Fagiani, Harald Knorke, Tim K. Esser, Nadja Heine, Conrad T. Wolke, Sandy Gewinner, Wieland Schöllkopf, Marie-Pierre Gaigeot, Riccardo Spezia, Mark A. Johnson and Knut R. Asmis
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Structures and spectroscopy of protonated ammonia clusters at different temperatures
Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo and Nejm-Eddine Jaidane
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Theoretical calculation of the vibrational state dependent photodetachment spectra of XH2O, X = F, Cl, Br
Wikorn Punyain and Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 October 2016
Dichlorophosphanyl isocyanate – spectroscopy, conformation and molecular structure in the gas phase and the solid state
Dingqing Li, Jan Schwabedissen, Hans-Georg Stammler, Norbert W. Mitzel, Helge Willner and Xiaoqing Zeng
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 2016
Aromatic embedding wins over classical hydrogen bonding – a multi-spectroscopic approach for the diphenyl ether–methanol complex
Chris Medcraft, Sabrina Zinn, Melanie Schnell, Anja Poblotzki, Jonas Altnöder, Matthias Heger, Martin A. Suhm, Dominic Bernhard, Anke Stamm, Fabian Dietrich and Markus Gerhards
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 2016
Triplet state formation and quenching dynamics of 2-mercaptobenzothiazole in solution
Daisuke Koyama and Andrew J. Orr-Ewing
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 2016
Radiative cooling of H3O+ and its deuterated isotopologues
Vladlen V. Melnikov, Sergei N. Yurchenko, Jonathan Tennyson and Per Jensen
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 2016
EPR characterization of Mn(II) complexes for distance determination with pulsed dipolar spectroscopy
Katharina Keller, Michal Zalibera, Mian Qi, Vanessa Koch, Julia Wegner, Henrik Hintz, Adelheid Godt, Gunnar Jeschke, Anton Savitsky and Maxim Yulikov
Phys. Chem. Chem. Phys., Vol: 18, No: 36 , published: 28 September 2016
An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces
Chen Qu and Joel M. Bowman
Phys. Chem. Chem. Phys., Vol: 18, No: 36 , published: 28 September 2016
Infrared spectra and band strengths of CH3SH, an interstellar molecule
R. L. Hudson
Phys. Chem. Chem. Phys., Vol: 18, No: 36 , published: 28 September 2016
Organic heterocyclic molecules become superalkalis
G. Naaresh Reddy and Santanab Giri
Phys. Chem. Chem. Phys., Vol: 18, No: 35 , published: 21 September 2016
Effect of aromatic ring fluorination on CH⋯π interactions: microwave spectrum and structure of the 1,2-difluorobenzene⋯acetylene dimer
Anuradha G. Akmeemana, Justin M. Kang, Rachel E. Dorris, Rebecca D. Nelson, Ashley M. Anderton, Rebecca A. Peebles, Sean A. Peebles, Nathan A. Seifert and Brooks H. Pate
Phys. Chem. Chem. Phys., Vol: 18, No: 35 , published: 21 September 2016
Insight into the pseudo π-hole interactions in the M3H6⋯(NCF)n (M = C, Si, Ge, Sn, Pb; n = 1, 2, 3) complexes
Wei Li, Yanli Zeng, Xiaoyan Li, Zheng Sun and Lingpeng Meng
Phys. Chem. Chem. Phys., Vol: 18, No: 35 , published: 21 September 2016
Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene
Xiao Wang, Jay Agarwal and Henry F. Schaefer III
Phys. Chem. Chem. Phys., Vol: 18, No: 35 , published: 21 September 2016
Spectroscopy and dynamics of double proton transfer in formic acid dimer
Kasper Mackeprang, Zhen-Hao Xu, Zeina Maroun, Markus Meuwly and Henrik G. Kjaergaard
Phys. Chem. Chem. Phys., Vol: 18, No: 35 , published: 21 September 2016
Chiral rotational spectroscopy
Robert P. Cameron, Jörg B. Götte, and Stephen M. Barnett
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 3 , published: 08 September 2016
Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopy
Li-Ping Ding, Peng Shao, Cheng Lu, Fang-Hui Zhang, Lei Ding and Tao Li Yuan
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Изучение структур и относительной устойчивости 1,2,7-тиадиазепан-1,1-диоксида и 1,2,7-тиадиазепан-1-оксида методом функционала плотности
Хагдади М., Амири Р., Прайс Л.С.
Изв. РАН. Сер. хим., Vol: 2016, No: 9 , published: 01 September 2016
Molecular polymorphism: microwave spectra, equilibrium structures, and an astronomical investigation of the HNCS isomeric family
Brett A. McGuire, Marie-Aline Martin-Drumel, Sven Thorwirth, Sandra Brünken, Valerio Lattanzi, Justin L. Neill, Silvia Spezzano, Zhenhong Yu, Daniel P. Zaleski, Anthony J. Remijan, Brooks H. Pate and Michael C. McCarthy
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Planar B3S2H3 and B3S2H3 clusters with a five-membered B3S2 ring: boron–sulfur hydride analogues of cyclopentadiene
Da-Zhi Li, Rui Li, Li-Juan Zhang, Ting Ou and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , published: 28 August 2016
A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations
Marko Kojić, Milena Petković and Mihajlo Etinski
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
The methylsulfinyl radical CH3SO examined
Marissa L. Estep and Henry F. Schaefer III
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations
Rebecca A. Coates, Georgia C. Boles, Christopher P. McNary, Giel Berden, Jos Oomens and P. B. Armentrout
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
A 1 + 1′ resonance-enhanced multiphoton ionization scheme for rotationally state-selective detection of formaldehyde via the à 1A2[X with combining tilde] 1A1 transition
G. Barratt Park, Bastian C. Krüger, Sven Meyer, Alec M. Wodtke and Tim Schäfer
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Complete analytic anharmonic hyper-Raman scattering spectra
Yann Cornaton, Magnus Ringholm and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medved' and Josep M. Luis
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Double deuterated acetylacetone in neon matrices: infrared spectroscopy, photoreactivity and the tunneling process
Alejandro Gutiérrez-Quintanilla, Michèle Chevalier and Claudine Crépin
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
The unique Raman fingerprint of boron nitride substitution patterns in graphene
Lorenzo Maschio, Marco Lorenz, Daniele Pullini, Mauro Sgroi and Bartolomeo Civalleri
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs
Barbara Marchetti, Tolga N. V. Karsili, Michael N. R. Ashfold and Wolfgang Domcke
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Ultrafast excited-state dynamics of isocytosine
Rafał Szabla, Robert W. Góra and Jiří Šponer
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Ab initio studies on the spin-forbidden cooling transitions of the LiRb molecule
Yang You, Chuan-Lu Yang, Qing-Qing Zhang, Mei-Shan Wang, Xiao-Guang Ma and Wen-Wang Liu
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 2016
Изучение строения спиропиранов на основе 1,3-оксазолидина
Лукьянов Б.С., Ткачев В.В., Лукьянова М.Б., Утенышев А.Н., Тюрин Р.В., Коробов М.С., Алдошин С.М.
Изв. РАН. Сер. хим., Vol: 2016, No: 8 , published: 01 August 2016
2,3-Diphenylphenanthro[9,10-b]furan Derivatives as New Blue Fluorophores
Taketo Kojima, Ikumi Kawajiri, Jun-ichi Nishida, Chitoshi Kitamura, Hiroyuki Kurata, Mirai Tanaka, Hiroshi Ikeda, Takeshi Kawase
Bull. Chem. Soc. Jpn., Vol: 89, No: 8 , published: 01 August 2016
Pleospdione, A Tricyclic Natural Product with Dense Oxygenation at the A-Ring: Total Synthesis and Incongruity of the Originally Assigned Structure and its C3-Epimer
Hiroshi Takikawa, Yui Ishikawa, Yuki Yoshinaga, Yoshimitsu Hashimoto, Takenori Kusumi, Keisuke Suzuki
Bull. Chem. Soc. Jpn., Vol: 89, No: 8 , published: 01 August 2016
Квантово-химические подходы к изучению связи Fe-S в эфирах Руссена: реакция замещения функциональных лигандов на глутатион
Емельянова Н.С., Санина Н.А., Алдошин С.М.
Изв. РАН. Сер. хим., Vol: 2016, No: 8 , published: 01 August 2016
Theoretical Study of the Mechanism for Direct Addition of Hydride to CO2 on Ruthenium Complexes: Nature of Ru–H Bond and Effect of Hydrogen Bonding
Jun Li, Sha Liu, Xiaohua Lu
Bull. Chem. Soc. Jpn., Vol: 89, No: 8 , published: 01 August 2016
Activation of C–S Bond by Group 10 Metal Complexes: Reaction of Phosphine Ligand Tethered with Three tert-Butylthiophenyl Groups with Group 10 Metal Compounds
Nobuhiro Takeda, Yusuke Tanaka, Rin Oma, Fumiaki Sakakibara, and Masafumi Unno
Bull. Chem. Soc. Jpn., Vol: 89, No: 8 , published: 01 August 2016
H3P⋯AgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations
Susanna L. Stephens, David P. Tew, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 18, No: 28 , published: 28 July 2016
Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations
Mingjun Yang, Thibault Angles d’Ortoli, Elin Säwén, Madhurima Jana, Göran Widmalm and Alexander D. MacKerell
Phys. Chem. Chem. Phys., Vol: 18, No: 28 , published: 28 July 2016
PCl3–C6H6 heterodimers: evidence for P⋯π phosphorus bonding at low temperatures
N. Ramanathan, K. Sankaran and K. Sundararajan
Phys. Chem. Chem. Phys., Vol: 18, No: 28 , published: 28 July 2016
New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches
Florian Massuyeau, Eric Faulques, Camille Latouche and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 18, No: 28 , published: 28 July 2016
Stretching and bending dynamics in triatomic ultralong-range Rydberg molecules
Christian Fey, Markus Kurz, and Peter Schmelcher
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 1 , published: 28 July 2016
BNg3F3: the first three noble gas atoms inserted into mono-centric neutral compounds – a theoretical study
Wei Chen, Guang-Hui Chen, Di Wu and Qiang Wang
Phys. Chem. Chem. Phys., Vol: 18, No: 26 , published: 14 July 2016
Examining the structural evolution of bicarbonate–water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies
Hui Wen, Gao-Lei Hou, Yi-Rong Liu, Xue-Bin Wang and Wei Huang
Phys. Chem. Chem. Phys., Vol: 18, No: 26 , published: 14 July 2016
Characteristic infrared intensities of carbonyl stretching vibrations
Wagner E. Richter, Arnaldo F. Silva, Luciano N. Vidal and Roy E. Bruns
Phys. Chem. Chem. Phys., Vol: 18, No: 26 , published: 14 July 2016
Rovibrational energy levels of the F(H2O) and F(D2O) complexes
János Sarka, David Lauvergnat, Vincent Brites, Attila G. Császár and Celine Léonard
Phys. Chem. Chem. Phys., Vol: 18, No: 26 , published: 14 July 2016
Photoisomerization of azobenzenes isolated in cryogenic matrices
Luís Duarte, Leonid Khriachtchev, Rui Fausto and Igor Reva
Phys. Chem. Chem. Phys., Vol: 18, No: 25 , published: 07 July 2016
Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling
Aurélien de la Lande, Minh-Huong Ha-Thi, Shufeng Chen, Benoît Soep and Niloufar Shafizadeh
Phys. Chem. Chem. Phys., Vol: 18, No: 25 , published: 07 July 2016
Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy
Sérgio R. Domingos, Cristóbal Pérez, Chris Medcraft, Pablo Pinacho and Melanie Schnell
Phys. Chem. Chem. Phys., Vol: 18, No: 25 , published: 07 July 2016
Molecular structure and vibration spectra of pivalic acid
Pimenov O.A. Pogonin A.E. Zhabanov Yu.A.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 7 , published: 01 July 2016
Квантово-химические исследования азолов. Сообщение 7. Влияние N-алкильного заместителя на расчетные термодинамические параметры механизма электрофильного замещения в 1H-тетразоле по схеме отщепления-присоединения без предварительного образования n-протонированных азолиевых солей
Чувылкин Н.Д., Субботин А.Н., Беленький Л.И.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Квантово-химические исследования азолов. Сообщение 8. Влияние N(2)-метильного заместителя на расчетные термодинамические параметры механизма электрофильного замещения в тетразоле по схеме отщепления-присоединения без предварительного образования N-протонированных азолиевых солей
Беленький Л.И., Субботин А.Н., Чувылкин Н.Д.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Синтез, строение, электрохимия и фотофизика 2,5-дибензилиденциклопентанонов, содержащих различные по полярности заместители в бензольных кольцах
Вацадзе С.З., Гаврилова Г.В., Зюзькевич Ф.С., Нуриев В.Н., Крутько Д.П., Моисеева А.А., Шумянцев А.В., Ведерников А.И., Чураков А.В., Кузьмина Л.Г., Ховард Д.А.К., Громов С.П.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Синтез, строение и свойства новых пространственно-экранированных катехолальдиминов на основе гидразинов
Арсеньев М.В., Хамалетдинова Н.М., Баранов Е.В., Чесноков С.А., Черкасов В.К.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Сольватное окружение иона лития в системе LiBF4-пропиленкарбонат в присутствии ионной жидкости тетрафторборат 3-метил-1-этилимидазолия по данным ЯМР и квантово-химического моделирования
Тулибаева Г.З., Черняк А.В., Шестаков А.Ф., Волков В.И., Ярмоленко О.В.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Синтез, структура и каталитическая активность новых комплексов алюминия и титана на основе аминобисфенолятных лигандов, содержащих объемные заместители
Кучук Е.А., Зайцев К.В., Мамедова Ф.А., Чураков А.В., Зайцева Г.С., Леменовский Д.А., Карлов С.С.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Синтез, строение и люминесцентные свойства комплексов Pr(III) c 1,3-дикетоном пиразольного ряда и 1,10-фенантролином
Метлин М.Т., Амброзевич С.А., Красносельский С.С., Витухновский А.Г., Нефедов С.Е., Тайдаков И.В.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Синтез новых (η5-циклопентадиенил)марганецтрикарбонильных комплексов изоксазолидинов реакцией 1,3-диполярного циклоприсоединения
Заровкина Н.Ю., Сазонова Е.В., Артемов А.Н., Фукин Г.К.
Изв. РАН. Сер. хим., Vol: 2016, No: 7 , published: 01 July 2016
Search for aromatic anions in the P2E3 (E = N, P, As, Sb, Bi) series
Anton S. Nizovtsev
Phys. Chem. Chem. Phys., Vol: 18, No: 24 , published: 28 June 2016
An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(−)(H2O)n clusters using a conjunction of stochastic and quantum chemical methods
Pulak Naskar and Pinaki Chaudhury
Phys. Chem. Chem. Phys., Vol: 18, No: 24 , published: 28 June 2016
Probing and extracting the structure of vibrating SF6 molecules with inner-shell photoelectrons
Ngoc-Ty Nguyen, R. R. Lucchese, C. D. Lin, and Anh-Thu Le
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 6 , published: 21 June 2016
Chemical bonding and dynamic fluxionality of a B15+ cluster: a nanoscale double-axle tank tread
Ying-Jin Wang, Xue-Rui You, Qiang Chen, Lin-Yan Feng, Kang Wang, Ting Ou, Xiao-Yun Zhao, Hua-Jin Zhai and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 18, No: 23 , published: 21 June 2016
The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations
Natalja Vogt, Jean Demaison, Emilio J. Cocinero, Patricia Écija, Alberto Lesarri, Heinz Dieter Rudolph and Jürgen Vogt
Phys. Chem. Chem. Phys., Vol: 18, No: 23 , published: 21 June 2016
Quantum and classical dynamics of H + CaCl(X 2Σ+) → HCl + Ca(1S) reaction and vibrational energy levels of the HCaCl complex
Rui Shan Tan, Huan Chen Zhai, Feng Gao, Dianmin Tong and Shi Ying Lin
Phys. Chem. Chem. Phys., Vol: 18, No: 23 , published: 21 June 2016
Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating
Tim Stauch and Andreas Dreuw
Phys. Chem. Chem. Phys., Vol: 18, No: 23 , published: 21 June 2016
Structural investigations on a linear isolated depsipeptide: the importance of dispersion interactions
A. Stamm, D. Bernhard and M. Gerhards
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
The S1 ← S0 fluorescence excitation spectrum and structure of propanal in the S1 excited electronic state
I. A. Godunov, N. N. Yakovlev, R. V. Terentiev, D. V. Maslov and A. V. Abramenkov
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Vacuum ultraviolet photodissociation of hydrogen bromide
Shu Su, Yvonne Dorenkamp, Shengrui Yu, Alec M. Wodtke, Dongxu Dai, Kaijun Yuan and Xueming Yang
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Protonation induces base rotation of purine nucleotides pdGuo and pGuo
R. R. Wu, C. C. He, L. A. Hamlow, Y.-w. Nei, G. Berden, J. Oomens and M. T. Rodgers
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Nuclear size effects in vibrational spectra
Adel Almoukhalalati, Avijit Shee and Trond Saue
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Connectivity matters – ultrafast isomerization dynamics of bisazobenzene photoswitches
Chavdar Slavov, Chong Yang, Luca Schweighauser, Chokri Boumrifak, Andreas Dreuw, Hermann A. Wegner and Josef Wachtveitl
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Low-energy excited states of divanadium: a matrix isolation and MRCI study
Olaf Hübner and Hans-Jörg Himmel
Phys. Chem. Chem. Phys., Vol: 18, No: 21 , published: 07 June 2016
Theoretical investigations of absorption and fluorescence spectra of protonated pyrene
Chih-Hao Chin and Sheng Hsien Lin
Phys. Chem. Chem. Phys., Vol: 18, No: 21 , published: 07 June 2016
A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure
Darren A. Smith, Leo F. Holroyd, Tanja van Mourik and Anita C. Jones
Phys. Chem. Chem. Phys., Vol: 18, No: 21 , published: 07 June 2016
A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH3OH)2H+: the strong isotope effects
Jake A. Tan and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 18, No: 21 , published: 07 June 2016
Компьютерное моделирование эффекта спин-кроссовера в аддуктах бис-хелатов железа с O-дииминобензохинонами
Старикова А.А., Стариков А.Г., Минкин В.И.
Изв. РАН. Сер. хим., Vol: 2016, No: 6 , published: 01 June 2016
1,3,2-диазагаллольные производные переходных металлов
Федюшкин И.Л., Соколов В.Г., Макаров В.М., Черкасов А.В., Абакумов Г.А.
Изв. РАН. Сер. хим., Vol: 2016, No: 6 , published: 01 June 2016
Синтез диенов с тетрафторфениленовым мостиком на основе реакции каталитического олефинирования. Новые перспективные мономеры для конструирования молекулярных архитектур с взаимодействиями галоген-галоген
Музалевский В.М., Магеррамов А.М., Шихалиев Н.Г., Баленкова Е.С., Шастин А.В., Дороватовский П.В., Зубавичус Я.В., Хрусталев В.Н., Ненайденко В.Г.
Изв. РАН. Сер. хим., Vol: 2016, No: 6 , published: 01 June 2016
Синтез и строение 5,7-ди(трет-бутил)-2-(8-метилсульфонилоксихинолин-2-ил)-1,3-трополона
Михайлов И.Е., Колодина А.А., Душенко Г.А., Ткачев В.В., Алдошин С.М., Минкин В.И.
Докл. РАН, Vol: 468, No: 6 , published: 01 June 2016
Биметаллические 3D-4F-молекулы [MEu(Piv)5(1,10-phen)] (M = Zn2+, Co2+): синтез, строение, люминесцентные и магнитные свойства
Кискин М.А., Доброхотова Ж.В., Богомяков А.С., Козюхин С.А., Тимошенко В.Ю., Еременко И.Л.
Изв. РАН. Сер. хим., Vol: 2016, No: 6 , published: 01 June 2016
Синтез металлакарборановых комплексов рутения(II) и рутения(III) с хелатным 1,3-бис-(дифенилфоcфино)пропановым лигандом и их взаимные превращения в условиях одноэлектронных окислительно-восcтановительных реакций
Гришин И.Д., Агафонова К.С., Костюкович А.Ю., Дьячихин Д.И., Годовиков И.А., Долгушин Ф.М., Гришин Д.Ф., Чижевский И.Т.
Изв. РАН. Сер. хим., Vol: 2016, No: 6 , published: 01 June 2016
2D-IR spectroscopy of hydrogen-bond-mediated vibrational excitation transfer
Lev Chuntonov
Phys. Chem. Chem. Phys., Vol: 18, No: 20 , published: 28 May 2016
On the nature of chemical bonding in the all-metal aromatic [Sb3Au3Sb3]3− sandwich complex
Xue-Rui You, Wen-Juan Tian, Da-Zhi Li, Ying-Jin Wang, Rui Li, Lin-Yan Feng and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Conformational distortion of α-phenylethyl amine in cryogenic matrices – a matrix isolation VCD study
Corina H. Pollok and Christian Merten
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
The conformational space of the neurotransmitter serotonin: how the rotation of a hydroxyl group changes all
Martin Wilke, Christian Brand, Josefin Wilke and Michael Schmitt
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Enhancement of two photon absorption properties and intersystem crossing by charge transfer in pentaaryl boron-dipyrromethene (BODIPY) derivatives
B. Küçüköz, G. Sevinç, E. Yildiz, A. Karatay, F. Zhong, H. Yılmaz, Y. Tutel, M. Hayvalı, J. Zhao and H. G. Yaglioglu
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Gas phase complexes of H3N⋯CuF and H3N⋯CuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OC⋯CuX and H3N⋯CuX
Dror M. Bittner, Susanna L. Stephens, Daniel P. Zaleski, David P. Tew, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Stacking of purines in water: the role of dipolar interactions in caffeine
L. Tavagnacco, S. Di Fonzo, F. D’Amico, C. Masciovecchio, J. W. Brady and A. Cesàro
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
Krzysztof B. Beć, Yoshisuke Futami, Marek J. Wójcik and Yukihiro Ozaki
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 May 2016
Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)
Paramita Banerjee and Prasanta K. Nandi
Phys. Chem. Chem. Phys., Vol: 18, No: 18 , published: 14 May 2016
New insight into the structure of the C60Sc20 cluster: bonding, vibrational and optical properties
A. Tlahuice-Flores
Phys. Chem. Chem. Phys., Vol: 18, No: 18 , published: 14 May 2016
Determination of accurate electron chiral asymmetries in fenchone and camphor in the VUV range: sensitivity to isomerism and enantiomeric purity
Laurent Nahon, Lipsa Nag, Gustavo A. Garcia, Iuliia Myrgorodska, Uwe Meierhenrich, Samuel Beaulieu, Vincent Wanie, Valérie Blanchet, Romain Géneaux and Ivan Powis
Phys. Chem. Chem. Phys., Vol: 18, No: 18 , published: 14 May 2016
Electron conjugation versus π–π repulsion in substituted benzenes: why the carbon–nitrogen bond in nitrobenzene is longer than in aniline
Huaiyu Zhang, Xiaoyu Jiang, Wei Wu and Yirong Mo
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy
Ali Maghsoumi, Akimitsu Narita, Renhao Dong, Xinliang Feng, Chiara Castiglioni, Klaus Müllen and Matteo Tommasini
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Viability of aromatic all-pnictogen anions
Subhajit Mandal, Surajit Nandi, Anakuthil Anoop and Pratim Kumar Chattaraj
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Understanding the molecular switching properties of octaphyrins
T. Woller, J. Contreras-García, P. Geerlings, Frank De Proft and M. Alonso
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Heteroleptic Ru(II)-bipyridine complexes based on hexylthioether-, hexyloxy- and hexyl-substituted thienylenevinylenes and their application in dye-sensitized solar cells
Maxence Urbani, María Sánchez Carballo, Sangeeta Amit Kumar, Purificación Vázquez, Michael Grätzel, Mohammad Khaja Nazeeruddin, Fernando Langa and Tomás Torres
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
ФОТОДИНАМИЧЕСКАЯ ХРОМОГЕННАЯ СИСТЕМА НА ОСНОВЕ ФОТО-, ИОНОХРОМНОГО 8-(1,3-БЕНЗОКСАЗОЛ-2-ИЛ)-ЗАМЕЩЕННОГО СПИРОБЕНЗОПИРАНА
Чернышев А.В., Ткачев В.В., Ростовцева И.А., Волошин Н.А., Соловьева Е.В., Метелица А.В., Алдошин С.М., Минкин В.И.
Докл. РАН, Vol: 471, No: 5 , published: 06 May 2016
Спектральные характеристики конформационных изомеров мезо-октаметилкаликс(4)пиррола по данным квантово-химических расчетов
Суров О.В., Крестьянинов М.А., Мамардашвили Н.Ж.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 5 , published: 01 May 2016
Взаимодействие арилендиокситригалогенфосфоранов с ацетиленами. Сообщение 14. Метоксифенилацетилены в реакции с 2,2,2-трихлорбензо-1,3,2-диоксафосфолом
Немтарев А.В., Миронов В.Ф., Анискин А.С., Баранов Д.С., Криволапов Д.Б., Мусин Р.З., Василевский С.Ф.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Procedures for Converting Electronic Absorption Spectra into Higher-Order Derivatives to Examine Photoinduced Spectral Changes
Kunihiro Ichimura
Bull. Chem. Soc. Jpn., Vol: 89, No: 5 , published: 01 May 2016
Trimerization of Acetylene Catalyzed by Ir(PH2CH2CH2PH2)Cl(cod): A Computational Study
AbdelRahman A. Dahy , Nobuaki Koga
Bull. Chem. Soc. Jpn., Vol: 89, No: 5 , published: 01 May 2016
Гетероспиновый комплекс MNIII - продукт индуцированного в ходе окислительно-восстановительной реакции изменения способа координации лиганда
Кузнецова О.В., Фурсова Е.Ю., Романенко Г.В., Богомяков А.С., Сагдеев Р.З., Овчаренко В.И.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Синтез и строение бисхелатных комплексов галлия (dpp-bian)Ga(acac) и (dpp-bian)Ga(2,2´-bipy)(dpp-bian - 1,2-бис[(2,6-диизопропилфенил)имино]аценафтен)
Додонов В.А., Скатова А.А., Черкасов А.В., Федюшкин И.Л.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Особенности связывания металл-лиганд в тринитратных комплексах европия с точки зрения сравнительного анализа распределения электронной плотности в кристаллах
Ананьев И.В., Нелюбина Ю.В., Пунтус Л.Н., Лысенко К.А., Еременко И.Л.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Комплексы иттрия, содержащие гетероскорпионатные лиганды [(3,5-But2C3HN2)2CHC(Ph)2O]- и [o-Me2NC6H4CH2C(NCy)2]-
Скворцов Г.Г., Черкасов А.В., Фукин Г.К., Трифонов А.А.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Влияние геометрических и электронных особенностей производных пиридина и триэтиламина на формирование металлокарбоксилатного каркаса при образовании пивалатных комплексов кадмия(II)
Гоголева Н.В., Шмелев М.А., Кискин М.А., Александров Г.Г., Сидоров А.А., Еременко И.Л.
Изв. РАН. Сер. хим., Vol: 2016, No: 5 , published: 01 May 2016
Dynamics and spectroscopy of CH2OO excited electronic states
Jaroslaw Kalinowski, Elizabeth S. Foreman, Kara M. Kapnas, Craig Murray, Markku Räsänen and R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 18, No: 16 , published: 28 April 2016
Cβ–H stretching vibration as a new probe for conformation of n-propanol in gaseous and liquid states
Yuanqin Yu, Yuxi Wang, Naiyin Hu, Ke Lin, Xiaoguo Zhou and Shilin Liu
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cation
T. Mondal
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron π and σ bonds
Kang Wang, Ying-Jin Wang, Da-Zhi Li, Ting Ou, Xiao-Yun Zhao and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
Gianluca Del Frate, Fabio Bellina, Giordano Mancini, Giulia Marianetti, Pierpaolo Minei, Andrea Pucci and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis
Sk. M. Ali, S. Pahan, A. Bhattacharyya and P. K. Mohapatra
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
The effects of symmetry and rigidity on non-adiabatic dynamics in tertiary amines: a time-resolved photoelectron velocity-map imaging study of the cage-amine ABCO
Liv B. Klein, Thorbjørn J. Morsing, Ruth A. Livingstone, Dave Townsend and Theis I. Sølling
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools
Arnaud Fihey, Anthony Favennec, Boris Le Guennic and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Understanding the tautomerism in azacalixphyrins
Gabriel Marchand, Patrick Giraudeau, Zhongrui Chen, Mourad Elhabiri, Olivier Siri and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations
Xiaolei Zheng, Gaohong Zhai, Wanqing Gao, Yibo Lei, Le Yu and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 18, No: 13 , published: 07 April 2016
Aromaticity of the doubly charged [8]circulenes
Gleb V. Baryshnikov, Rashid R. Valiev, Nataliya N. Karaush, Dage Sundholm and Boris F. Minaev
Phys. Chem. Chem. Phys., Vol: 18, No: 13 , published: 07 April 2016
Modulating intramolecular P⋯N pnictogen interactions
Goar Sánchez-Sanz, Cristina Trujillo, Ibon Alkorta and José Elguero
Phys. Chem. Chem. Phys., Vol: 18, No: 13 , published: 07 April 2016
Структурные характеристики молекулы 18-краун-6 в метаноле и ацетонитриле
Кузьмина И.А., Усачева Т.Р., Волкова М.А., Белова Н.В., Шарнин В.А.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 4 , published: 01 April 2016
Колебательные спектры 3-аминофталонитрила
Савельев Д.С., Исляйкин М.К., Гиричев Г.В.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 4 , published: 01 April 2016
Квантово-химические исследования азолов. Сообщение 6. Влияние специфической сольватации на расчетные термодинамические параметры механизма электрофильного замещения в тетразоле по схеме отщепления-присоединения без предварительного образования N-протонированных азолиевых солей
Чувылкин Н.Д., Субботин А.Н., Беленький Л.И.
Изв. РАН. Сер. хим., Vol: 2016, No: 4 , published: 01 April 2016
Синтез и исследование новых фотохромных спиропиранов, содержащих формилкумариновый фрагмент
Николаева О.Г., Метелица А.В., Чепрасов А.С., Карлутова О.Ю., Стариков А.Г., Дубоносов А.Д., Брень В.А., Минкин В.И.
Изв. РАН. Сер. хим., Vol: 2016, No: 4 , published: 01 April 2016
Координационные соединения СuСl2 с 1-(N-гетерилметил)силатранами
Болгова Ю.И., Белоголова Е.Ф., Беляева В.В., Тимофеева Е.Н., Трофимова О.М.
Изв. РАН. Сер. хим., Vol: 2016, No: 4 , published: 01 April 2016
Synthesis and Characterization of a Di-µ-oxalato Tetracopper(II) Complex with Tetranucleating Macrocyclic Ligand
Yuji Miyazato, Eiji Asato, Masaaki Ohba, Tohru Wada
Bull. Chem. Soc. Jpn., Vol: 89, No: 4 , published: 01 April 2016
The Origin of Relative Stability of Di-µ-oxo M–M Chiral Salen Complexes [M–M = Ti(IV)–Ti(IV), V(IV)–V(IV), Cr(IV)–Cr(IV), and Mn(IV)–Mn(IV)]: A Quantum-Chemical Analysis
Radhika Narayanan, Archana Velloth, Takuya Kurahashi, Hiroshi Fujii, Masahiko Hada
Bull. Chem. Soc. Jpn., Vol: 89, No: 4 , published: 01 April 2016
Modeling the photosensitizing properties of thiolate-protected gold nanoclusters
Cloé Azarias, Carlo Adamo and Aurélie Perrier
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
3c/4e δ-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective
Guiqiu Zhang, Hong Li, Frank Weinhold and Dezhan Chen
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
Cage effects on conformational preference and photophysics in the host–guest complex of benzenediols with 18-Crown-6
Fumiya Morishima, Ryoji Kusaka, Yoshiya Inokuchi, Takeharu Haino and Takayuki Ebata
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
Photodissociation dynamics of propyne at 193 nm: a trajectory surface hopping study
Subhendu Ghosh, Akshaya Kumar Rauta and Biswajit Maiti
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
Terahertz-visible two-photon rotational spectroscopy of cold OD
Seunghyun Lee, Daniel Hauser, Olga Lakhmanskaya, Steffen Spieler, Eric S. Endres, Katharina Geistlinger, Sunil S. Kumar, and Roland Wester
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 3 , published: 21 March 2016
Solvent sensitive intramolecular charge transfer dynamics in the excited states of 4-N,N-dimethylamino-4′-nitrobiphenyl
Rajib Ghosh, Amitabha Nandi and Dipak K. Palit
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
Coupled electron-nuclear dynamics in resonant 1σ2π x-ray Raman scattering of CO molecules
Rafael C. Couto, Marco Guarise, Alessandro Nicolaou, Nicolas Jaouen, Gheorghe S. Chiuzbăian, Jan Lüning, Victor Ekholm, Jan-Erik Rubensson, Conny Såthe, Franz Hennies, Freddy F. Guimarães, Hans Ågren, Faris Gel'mukhanov, Loïc Journel, Marc Simon, and Victor Kimberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 3 , published: 17 March 2016
Analysis of the 1A′ S11A′ S0 and 2A′ D01A′ S1 band systems in 1,2-dichloro-4-fluorobenzene by means of resonance-enhanced-multi-photon-ionization (REMPI) and mass-analyzed-threshold-ionization (MATI) spectroscopy
Sascha Krüger and Jürgen Grotemeyer
Phys. Chem. Chem. Phys., Vol: 18, No: 10 , published: 14 March 2016
Rapid intersystem crossings in anti bimanes
T. S. Chwee, G. S. Lim, Z. C. Wong, M. B. Sullivan and W. Y. Fan
Phys. Chem. Chem. Phys., Vol: 18, No: 10 , published: 14 March 2016
Regulation of nonadiabatic processes in the photolysis of some carbonyl compounds
King-Chuen Lin
Phys. Chem. Chem. Phys., Vol: 18, No: 10 , published: 14 March 2016
C[triple bond, length as m-dash]N stretching vibration of 5-cyanotryptophan as an infrared probe of protein local environment: what determines its frequency?
Wenkai Zhang, Beatrice N. Markiewicz, Rosalie S. Doerksen, Amos B. Smith, III and Feng Gai
Phys. Chem. Chem. Phys., Vol: 18, No: 10 , published: 14 March 2016
Intramolecular charge transfer in aminobenzonitriles and tetrafluoro counterparts: fluorescence explained by competition between low-lying excited states and radiationless deactivation. Part I: A mechanistic overview of the parent system ABN
Mireia Segado, Isabel Gómez and Mar Reguero
Phys. Chem. Chem. Phys., Vol: 18, No: 9 , published: 07 March 2016
A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement
Cristina García-Iriepa, Moussa Gueye, Jérémie Léonard, David Martínez-López, Pedro J. Campos, Luis Manuel Frutos, Diego Sampedro and Marco Marazzi
Phys. Chem. Chem. Phys., Vol: 18, No: 9 , published: 07 March 2016
Колебательные спектры и структура молекулы 3-аминофталимида по данным ИК-спектроскопии и квантово-химических расчетов
Савельев Д.С., Исляйкин М.К., Гиричев Г.В.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 3 , published: 01 March 2016
Квантовохимическое изучение региоселективности реакции пиридо[1,2-a]бензимидазолов с электрофилами
Р. С. Бегунов, А. А. Соколов, В. О. Белова, М. Е. Соловьев
Изв. РАН. Сер. хим., Vol: 2016, No: 3 , published: 01 March 2016
Синтез и строение бис(4-иодфенокси)трифенилсурьмы и 4-иодфенокситетрафенилсурьмы
Шарутин В.В., Шарутина О.К., Сенчурин В.С.
Изв. РАН. Сер. хим., Vol: 2016, No: 3 , published: 01 March 2016
Квантово-химическое изучение спин-кроссовера в комплексах кобальта с o-бензохиноновым лигандом
Стариков А.Г., Старикова А.А., Минкин В.И.
Докл. РАН, Vol: 467, No: 3 , published: 01 March 2016
Комплексы Cu(II), CO(II), Ni(II) с (2-гидроксибензалиден)-N,N-дициклогексилглицилгидразоном
Гусейнова М.Т., Алиева М.Н., Фатуллаева П.А., Исмаилова С.З.
Изв. вузов. Химия и хим. технол., Vol: 59, No: 3 , published: 01 March 2016
Стереочувствительность обменных взаимодействий в гетероспиновых комплексах NiII и CuII с 5-формилпирролилзамещенными нитроксилами
Е. М. Зуева, Е. В. Третьяков, С. В. Фокин, Г. В. Романенко, А. О. Ткачева, А. С. Богомяков, О. В. Петрова, Б. А. Трофимов, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2016, No: 3 , published: 01 March 2016
Первый пример металлакарборанового комплекса с циклобутенилиденовым лигандом
Дьячихин Д.И., Долгушин Ф.М., Годовиков И.А., Сатравала Н.К., Джоши Р.К., Чижевский И.Т.
Изв. РАН. Сер. хим., Vol: 2016, No: 3 , published: 01 March 2016
Определение параметров основного колебательного состояния молекулы С2D4
Фомченко А.Л., Чжан Ф., Громова О.В., Буттерсак Т.
Изв. вузов. Физ., Vol: 59, No: 3 , published: 01 March 2016
Superhalogen properties of BS2 and BSO: photoelectron spectroscopy and theoretical calculations
Li-Juan Zhao, Hong-Guang Xu, Gang Feng, Peng Wang, Xi-Ling Xu and Wei-Jun Zheng
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules
Johann V. Pototschnig, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Electrochemical fabrication and interfacial charge-transfer process of Ni/GaN(0001) electrodes
Shuang-Jiao Qin, Fei Peng, Xue-Qing Chen and Ge-Bo Pan
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Aminophenol isomers unraveled by conformer-specific far-IR action spectroscopy
Vasyl Yatsyna, Daniël J. Bakker, Raimund Feifel, Anouk M. Rijs and Vitali Zhaunerchyk
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticles
Maurizio Muniz-Miranda, Francesco Muniz-Miranda and Alfonso Pedone
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory
Xiaojun Li, Pieterjan Claes, Marko Haertelt, Peter Lievens, Ewald Janssens and André Fielicke
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
A density functional theory protocol for the calculation of redox potentials of copper complexes
Liuming Yan, Yi Lu and Xuejiao Li
Phys. Chem. Chem. Phys., Vol: 18, No: 7 , published: 21 February 2016
Coherent vibration and ultrafast dynamics upon bond formation in excited dimers of an Au(I) complex
Munetaka Iwamura, Ryo Wakabayashi, Junichi Maeba, Koichi Nozaki, Satoshi Takeuchi and Tahei Tahara
Phys. Chem. Chem. Phys., Vol: 18, No: 7 , published: 21 February 2016
Coherent vibration and ultrafast dynamics upon bond formation in excited dimers of an Au(I) complex
Martin D. Peeks, Patrik Neuhaus and Harry L. Anderson
Phys. Chem. Chem. Phys., Vol: 18, No: 7 , published: 21 February 2016
The mechanism of excited state proton dissociation in microhydrated hydroxylamine clusters
Jittima Thisuwan, Parichart Suwannakham, Charoensak Lao-ngam and Kritsana Sagarik
Phys. Chem. Chem. Phys., Vol: 18, No: 7 , published: 21 February 2016
Planar tetracoordinate carbon species CLi3E with 12-valence-electrons
Jiayi Guo, Haoyu Chai, Qian Duan, Jieming Qin, Xiande Shen, Dayong Jiang, Jianhua Hou, Bing Yan, Zhiru Li, Fenglong Gu and Qianshu Li
Phys. Chem. Chem. Phys., Vol: 18, No: 6 , published: 14 February 2016
Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features
Gregorio García, Mert Atilhan and Santiago Aparicio
Phys. Chem. Chem. Phys., Vol: 18, No: 6 , published: 14 February 2016
Infrared photodissociation spectroscopy of M(N2)n+ (M = Y, La, Ce; n = 7–8) in the gas phase
Hua Xie, Lei Shi, Xiaopeng Xing and Zichao Tang
Phys. Chem. Chem. Phys., Vol: 18, No: 6 , published: 14 February 2016
Mid-infrared optical parametric oscillators and frequency combs for molecular spectroscopy
M. Vainio and L. Halonen
Phys. Chem. Chem. Phys., Vol: 18, No: 6 , published: 14 February 2016
The structures and properties of proton- and alkali-bound cysteine dimers
Christian Ieritano, Patrick J. J. Carr, Moaraj Hasan, Michael Burt, Rick A. Marta, Vincent Steinmetz, Eric Fillion, Terrance B. McMahon and W. Scott Hopkins
Phys. Chem. Chem. Phys., Vol: 18, No: 6 , published: 14 February 2016
Potential energy surface of fluoroxene: experiment and theory
Iciar Uriarte, Patricia Écija, Lorenzo Spada, Eneko Zabalza, Alberto Lesarri, Francisco J. Basterretxea, José A. Fernández, Walther Caminati and Emilio J. Cocinero
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
Analytic calculations of anharmonic infrared and Raman vibrational spectra
Yann Cornaton, Magnus Ringholm, Orian Louant and Kenneth Ruud
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
Deconstructing field-induced ketene isomerization through Lagrangian descriptors
Galen T. Craven and Rigoberto Hernandez
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
Механизм образования и конформационное строение 2,3,4-триметил-1,5(тиофен-2-ил)пентан-1,5-диона: квантово-химическое исследование
Н. М. Витковская, Е. Ю. Ларионова, В. Б. Кобычев, Е. Ю. Шмидт, Б. А. Трофимов
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Реакции окислительного нуклеофильного замещения алкилиодидов под действием перхлорат- и динитрамид-анионов. Синтез алкилзамещенных перхлоратов
Н. В. Яшин, Е. Б. Аверина, Ю. К. Гришин, В. Б. Рыбаков, Т. С. Кузнецова, Н. С. Зефиров
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Механизм образования и конформационное строение 2,3,4-триметил-1,5(тиофен-2-ил)пентан-1,5-диона: квантово-химическое исследование
Н. М. Витковская, Е. Ю. Ларионова, В. Б. Кобычев, Е. Ю. Шмидт, Б. А. Трофимов
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Новый маршрут реакции трифторметилсодержащих N-метил(4-этоксифенил)имидазолидин-2-онов с мочевиной
Л. В. Салоутина, А. Я. Запевалов, П. А. Слепухин, М. И. Кодесс, В. И. Салоутин, О. Н. Чупахин
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Реакции окислительного нуклеофильного замещения алкилиодидов под действием перхлорат- и динитрамид-анионов. Синтез алкилзамещенных перхлоратов
Н. В. Яшин, Е. Б. Аверина, Ю. К. Гришин, В. Б. Рыбаков, Т. С. Кузнецова, Н. С. Зефиров
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Функционализированные изоксазольные и изотиазольные лиганды: дизайн, синтез, комплексы с палладием, гомогенный и гетерогенный катализ в водных средах
Н. А. Бумагин, В. И. Поткин
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Комплексы CuCl2 с дендримером низкой генерации G1-4S-Bu. Расчеты строения и физико-химических свойств методом DFT
А. И. Александров, И. Ю. Метленкова, А. Н. Тарасенков, Ю. А. Борисов
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Функционализированные изоксазольные и изотиазольные лиганды: дизайн, синтез, комплексы с палладием, гомогенный и гетерогенный катализ в водных средах
Н. А. Бумагин, В. И. Поткин
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Комплексы CuCl2 с дендримером низкой генерации G1-4S-Bu. Расчеты строения и физикохимических свойств методом DFT
А. И. Александров, И. Ю. Метленкова, А. Н. Тарасенков, Ю. А. Борисов
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Компьютерное моделирование перегруппировок LD LISC и LIESST комплекса  Fе(II) с фенантролиновым лигандом, функционализированным фотохромным хроменом
Старикова А.А., Стегленко Д.В., Стариков А.Г., Минкин В.И.
Докл. РАН, Vol: 468, No: 2 , published: 01 February 2016
Cинтез и фунгицидная активность замещенных 6-азолилметил-7-бензилиденспиро[4.5]декан-6-олов
С. В. Попков, А. А. Макаренко, Г. И. Никишин
Изв. РАН. Сер. хим., Vol: 2016, No: 2 , published: 01 February 2016
Energy transfer and formation of long-lived 3MLCT states in multimetallic complexes with extended highly conjugated bis-terpyridyl ligands
Maria Wächtler, Joachim Kübel, Kevin Barthelmes, Andreas Winter, Alexander Schmiedel, Torbjörn Pascher, Christoph Lambert, Ulrich S. Schubert and Benjamin Dietzek
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
Meiyuan Guo, Lasse Kragh Sørensen, Mickaël G. Delcey, Rahul V. Pinjari and Marcus Lundberg
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin
Daniel Murdock, Rebecca A. Ingle, Igor V. Sazanovich, Ian P. Clark, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Andrew J. Orr-Ewing and Michael N. R. Ashfold
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy
Mohammed Ahmed, Ajay K. Singh and Jahur A. Mondal
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Rotational excitation of molecules with long sequences of intense femtosecond pulses
M. Bitter and V. Milner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 93, No: 1 , published: 20 January 2016
Structural motifs of 2-(2-fluoro-phenyl)-ethylamine conformers
Nitzan Mayorkas, Hanan Sachs, Markus Schütz, Shun-ichi Ishiuchi, Masaaki Fujii, Otto Dopfer and Ilana Bar
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
About the electronic and photophysical properties of iridium(III)-pyrazino[2,3-f][1,10]-phenanthroline based complexes for use in electroluminescent devices
Diego Cortés-Arriagada, Luis Sanhueza, Iván González, Paulina Dreyse and Alejandro Toro-Labbé
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Towards the first theoretical scale of the trans effect in octahedral complexes
Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Henry Chermette, Dominique Luneau and Christophe Morell
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
TD-DFT study of the light-induced spin crossover of Fe(III) complexes
Sergi Saureu and Coen de Graaf
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Promoting and inhibiting tunneling via nuclear motions
Attila G. Császár and Tibor Furtenbacher
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations
Diego M. Gil, María E. Tuttolomondo, Sebastian Blomeyer, Christian G. Reuter, Norbert W. Mitzel and Aída Ben Altabef
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations
Bin-Bin Xie, Shu-Hua Xia, Xue-Ping Chang and Ganglong Cui
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
The vibrational spectroscopy of the coordinated azide anion; a theoretical study
Eliano Diana, Karl Gatterer and Sidney F. A. Kettle
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Rotational spectroscopy of the atmospheric photo-oxidation product o-toluic acid and its monohydrate
Elijah G. Schnitzler, Brandi L. M. Zenchyzen and Wolfgang Jäger
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Hydrogen-bonded 4H-1-benzopyrane-4-thione–water complexes properties in the S2 excited state: the mechanism and dynamics of deactivation
E. Krystkowiak, R. A. Bachorz and A. Maciejewski
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Femtosecond predissociation dynamics of the methyl radical from the 3pz Rydberg state
Garikoitz Balerdi, Joanne Woodhouse, Alexander Zanchet, Rebeca de Nalda, María L. Senent, Alberto García-Vela and Luis Bañares
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm−1)
Michaël Rey, Andrei V. Nikitin, Alain Campargue, Samir Kassi, Didier Mondelain and Vladimir G. Tyuterev
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Vibrational anharmonicity of small gold and silver clusters using the VSCF method
Luis A. Mancera and David M. Benoit
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Компьютерное моделирование механизма изомеризации и спектральных характеристик спиро[1,3,4]оксадиазинов
В. И. Минкин, А. А. Старикова
Изв. РАН. Сер. хим., Vol: 2016, No: 1 , published: 01 January 2016
Экспериментальное и теоретическое исследование топологических и энергетических характеристик электронной плотности в кристаллах о-амидофенолятных комплексов SbV
Г. К. Фукин, М. А. Самсонов, Е. В. Баранов, А. И. Поддельский, В. К. Черкасов
Изв. РАН. Сер. хим., Vol: 2016, No: 1 , published: 01 January 2016
Получение и реакционная способность металлосодержащих мономеров Сообщение 76.* Наноструктурированные материалы, получаемые контролируемым термолизом азометиновых хелатных металлокомплексов Ni, Co и Cu
А. Д. Помогайло, Г. И. Джардималиева, С. И. Помогайло, Н. Д. Голубева, Г. В. Шилов, Э. А. Джавадян, А. С. Бурлов, С. А. Мащенко, Д. А. Гарновский
Изв. РАН. Сер. хим., Vol: 2016, No: 1 , published: 01 January 2016
Photoinduced water splitting via benzoquinone and semiquinone sensitisation
Tolga N. V. Karsili, Deniz Tuna, Johannes Ehrmaier and Wolfgang Domcke
Phys. Chem. Chem. Phys., Vol: 17, No: 48 , published: 28 December 2015
Two equivalent methyl internal rotations in 2,5-dimethylthiophene investigated by microwave spectroscopy
Vinh Van, Wolfgang Stahl and Ha Vinh Lam Nguyen
Phys. Chem. Chem. Phys., Vol: 17, No: 48 , published: 28 December 2015
Isotope-edited FTIR reveals distinct aggregation and structural behaviors of unmodified and pyroglutamylated amyloid β peptides
Greg Goldblatt, Jason O. Matos, Jeremy Gornto and Suren A. Tatulian
Phys. Chem. Chem. Phys., Vol: 17, No: 48 , published: 28 December 2015
Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine
Pradeep R. Varadwaj, Arpita Varadwaj and Bih-Yaw Jin
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
A novel class of compounds—superalkalides: M+(en)3M3′O (M, M′ = Li, Na, and K; en = ethylenediamine)—with excellent nonlinear optical properties and high stabilities
Jinmei Mai, Shida Gong, Nan Li, Qiong Luo and Zhiru Li
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , published: 21 December 2015
Symmetry breaking in the planar configurations of disilicon tetrahalides: Pseudo-Jahn–Teller effect parameters, hardness and electronegativity
Ghazaleh Kouchakzadeh and Davood Nori-Shargh
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , published: 21 December 2015
Structures and relative stabilities of ammonia clusters at different temperatures: DFT vs. ab initio
Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo and Nejm-Eddine Jaidane
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , published: 21 December 2015
Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis
Lenora K. Harper, Ashley L. Shoaf, Craig A. Bayse
ChemPhysChem., Vol: 16, No: 18 , published: 21 December 2015
A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer
Kiyoshi Yagi, Pai-Chi Li, Koichiro Shirota, Toshihide Kobayashi and Yuji Sugita
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , published: 21 December 2015
High order forces and nonlocal operators in a Kohn–Sham Hamiltonian
N. Scott Bobbitt, Grady Schofield, Charles Lena and James R. Chelikowsky
Phys. Chem. Chem. Phys., Vol: 17, No: 47 , published: 21 December 2015
β-Carotene Revisited by Transient Absorption and Stimulated Raman Spectroscopy
Martin Quick, Marc-André Kasper, Celin Richter, Dr. Rainer Mahrwald, Alexander L. Dobryakov, Sergey A. Kovalenko and Nikolaus P. Ernsting
ChemPhysChem., Vol: 16, No: 18 , published: 21 December 2015
Photoelectron spectroscopy and density functional calculations of CnSm (n = 2–7; m = 1, 2) clusters
Xi-Ling Xu, Xiao-Jiao Deng, Hong-Guang Xu and Wei-Jun Zheng
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Quantum coherence effects in natural light-induced processes: cistrans photoisomerization of model retinal under incoherent excitation
Timur V. Tscherbul and Paul Brumer
Phys. Chem. Chem. Phys., Vol: 17, No: 46 , published: 14 December 2015
Interplay of experiment and theory: high resolution infrared spectrum and accurate equilibrium structure of BF2OH
Natalja Vogt, Jean Demaison, Heinz Dieter Rudolph and Agnès Perrin
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
H2O–CH4 and H2S–CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations
David Cappelletti, Alessio Bartocci, Federica Frati, Luiz F. Roncaratti, Leonardo Belpassi, Francesco Tarantelli, Prabha Aiswarya Lakshmi, Elangannan Arunan and Fernando Pirani
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Multi-center covalency: revisiting the nature of anion–π interactions
Cina Foroutan-Nejad, Zahra Badri and Radek Marek
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
DOS and electron attachment effects in the electron-induced vibrational excitation of terphenylthiol SAMs
J. Houplin, L. Amiaud, C. Dablemont and A. Lafosse
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Hydrogen bond mediated stabilization of the salt bridge structure for the glycine dimer anion
S. Heiles, Richard J. Cooper, Giel Berden, Jos Oomens and Evan R. Williams
Phys. Chem. Chem. Phys., Vol: 17, No: 45 , published: 07 December 2015
Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1 Anions
Jin-Feng Li, Miao-Miao Li, Hongcun Bai, Yin-Yin Sun, Jian-Li Li and Bing Yin
ChemPhysChem., Vol: 16, No: 17 , published: 01 December 2015
Расчет возможной стабилизации гликозил-карбокатионов в фуранозидах различными теоретическими методами
А. Г. Гербст, В. Б. Крылов, Д. З. Винницкий, Н. Е. Устюжанина, Н. Э. Нифантьев
Изв. РАН. Сер. хим., Vol: 2015, No: 12 , published: 01 December 2015
Небiволол: квантово-хiмiчнi властивостi
Казакова О. О., Довгань Р. С., Загородний М. I., Чекман I. С.
Доп. Нац. АН Украïни, Vol: 2015, No: 12 , published: 01 December 2015
Расчет структурных и электрооптических параметров ван-дер-ваальсова комплекса молекулы co с катионом Li+
Буланин К.М., Булычев В.П., Бутурлимова М.В.
Оптика и спектроскопия, Vol: 119, No: 6 , published: 01 December 2015
Бисборгидридные комплексы иттрия, содержащие амидинатные лиганды [о-Me2NC6H4CH2C(NR)2]Y(BH4)2Ln (R = Pri, L = DME, n = 1; R = Cy, L = THF, n = 2). Синтез, строение и каталитическая активность в полимеризации рац-лактида и изопрена
Г. Г. Скворцов, А. В. Черкасов, Г. К. Фукин, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2015, No: 12 , published: 01 December 2015
Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair–π versus Aerogen–π Interactions
Antonio Bauzá and Antonio Frontera
ChemPhysChem., Vol: 16, No: 17 , published: 01 December 2015
Изомеризация [trans-B20H18]2→ [iso-B20H18]2  в процессе комплексообразования серебра(I) с трифенилфосфином
Фирсова Е.О., Авдеева В.В., Привалов В.И., Вотинова Н.А., Малинина Е.А., Кузнецов А.Р.Н.Т.
Докл. РАН, Vol: 465, No: 5 , published: 01 December 2015
Водородные связи, координационная изомерия и каталитическое дегидрирование спиртов бифункциональным пинцетным комплексом иридия (HOCH2)2(PCsp3P)IrHCl
Г. А. Силантьев, Е. М. Титова, О. А. Филиппов, Е. И. Гуцул, Д. Гельман, Н. В. Белкова
Изв. РАН. Сер. хим., Vol: 2015, No: 12 , published: 01 December 2015
The Electronic Structure of Some Cyanohydrins—A Spectroscopically Under-Investigated Family of Compounds
Anna Chrostowska, Clovis Darrigan, Alain Dargelos, Abdessamad Benidar and Jean-Claude Guillemin
ChemPhysChem., Vol: 16, No: 17 , published: 01 December 2015
On the structure and bonding in the B4O4+ cluster: a boron oxide analogue of the 3,5-dehydrophenyl cation with π and σ double aromaticity
Ting Ou, Wen-Juan Tian, Xue-Rui You, Ying-Jin Wang, Kang Wang and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Theoretical description of efficiency enhancement in DSSCs sensitized by newly synthesized heteroleptic Ru complexes
Yavar T. Azar and Mahmoud Payami
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes
Timm Bredtmann, Dennis J. Diestler, Si-Dian Li, Jörn Manz, Jhon Fredy Pérez-Torres, Wen-Juan Tian, Yan-Bo Wu, Yonggang Yang and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Ab initio and anion photoelectron study of AunRhm (n = 1–7, m = 1–2) clusters
Fernando Buendía, Marcela R. Beltrán, Xinxing Zhang, Gaoxiang Liu, Allyson Buytendyk and Kit Bowen
Phys. Chem. Chem. Phys., Vol: 17, No: 42 , published: 14 November 2015
Прототропное равновесие в 1(11)H-2,3,4,5-тетрагидро[1,3]диазепино[1,2-а]бензимидазоле, синтез и фармакологические свойства его N-замещенных производных
А. С. Морковник, А. А. Спасов, Т. А. Кузьменко, А. Ф. Кучерявенко, Л. Н. Диваева, Ю. В. Кощиенко, В. А. Анисимова, Л. Г. Кузьмина, Н. В. Рогова, В. А. Кузнецова, Н. И. Чепляева, О. А. Соловьева, А. С. Таран, Е. С. Воробьев, Д. А. Алешин, В. С. Сиротенко, К. А. Гайдукова, М. В. Богославцева
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Комплексы боразина и его аналогов с кислотами и основаниями Льюиса
А. С. Лисовенко, А. Ю. Тимошкин
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Structures, Dynamic Behavior, and Spectroscopic Properties of 1,8-Anthrylene–Ethenylene Cyclic Dimers and Their Substituent Effects
Masataka Inoue, Tetsuo Iwanaga, Shinji Toyota
Bull. Chem. Soc. Jpn., Vol: 88, No: 11 , published: 01 November 2015
Кристаллическая структура и термическое поведение комплексов галогенидов металлов 13-й группы с лигандами пиридинового типа
Т. Н. Севастьянова, Е. И. Давыдова, И. В. Казаков, А. Ю. Тимошкин
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Синтез и структура новых динитрозильных комплексов железа с тиолятными мостиковыми лигандами [Fe2(μ-SR)2(NO)4]
П. Б. Давидович, В. В. Гуржий, А. В. Гарабаджиу, А. Н. Беляев
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Функционально замещенные амиды меркаптоуксусной и пропионовой кислот: синтез, особенности циклопалладирования и каталитическая активность металлокомплексов
С. Г. Чурусова, Д. В. Алексанян, З. С. Клеменкова, Ю. В. Нелюбина, О. И. Артюшин, А. А. Васильев, В. А. Козлов, Д. В. Судариков, С. А. Рубцова
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Isolation and Structural Characterization of a Metallacyclic Compound by Selective Protection of a Single CO Ligand in a Ruthenium Complex
Dai Oyama, Takashi Hamada, Narumi Ukawa, Ryuta Mochizuki, Tsugiko Takase
Bull. Chem. Soc. Jpn., Vol: 88, No: 11 , published: 01 November 2015
Анализ фурье-спектра высокого разрешения полосы v6 молекулы cis-C2H2D2
Конов И.А., Чертавских Ю.В., Фомченко А.Л., Аслаповская Ю.С., Жданович С.А., Зидо К.
Изв. вузов. Физ., Vol: 58, No: 11 , published: 01 November 2015
Фторалкилированные производные 3,6-ди(трет-бутил)-о-бензохинона
В. К. Черкасов, Н. О. Дружков, А. А. Золотухин, А. С. Шавырин, Е. Н. Егорова
Изв. РАН. Сер. хим., Vol: 2015, No: 11 , published: 01 November 2015
Detection of the Elusive Triazane Molecule (N3H5) in the Gas Phase
Marko Förstel, Pavlo Maksyutenko, Brant M. Jones, Bing-Jian Sun, Shih-Hua Chen, Agnes. H.-H. Chang, Ralf I. Kaiser
ChemPhysChem., Vol: 16, No: 15 , published: 26 October 2015
Multicomponent Molecular Orbital–Climbing Image–Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
Taro Udagawa, Kimichi Suzuki, Masanori Tachikawa
ChemPhysChem., Vol: 16, No: 15 , published: 26 October 2015
A Study of the Solvation Structure of l-Leucine in Alcohol–Water Binary Solvents through Molecular Dynamics Simulations and FTIR and NMR Spectroscopy
Toshiyuki Takamuku, Yohei Hatomoto, Junko Tonegawa, Youichi Tsutsumi, Tatsuya Umecky
ChemPhysChem., Vol: 16, No: 15 , published: 26 October 2015
Ga+ Basicity and Affinity Scales Based on High-Level Ab Initio Calculations
Oriana Brea, Otilia Mó, Manuel Yáñez
ChemPhysChem., Vol: 16, No: 15 , published: 26 October 2015
UV spectroscopy of cold ions as a probe of the protonation site
Géraldine Féraud, Natalia Esteves-López, Claude Dedonder-Lardeux and Christophe Jouvet
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Electronic structure and conformational flexibility of D-cycloserine
Antonello Filippi, Caterina Fraschetti, Felice Grandinetti, Maurizio Speranza, Aurora Ponzi, Piero Decleva and Stefano Stranges
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
An infrared spectroscopic and theoretical study on (CH3)3N–H+–(H2O)n, n = 1–22: highly polarized hydrogen bond networks of hydrated clusters
Ryunosuke Shishido, Ying-Cheng Li, Chen-Wei Tsai, Dan Bing, Asuka Fujii and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Infrared multiple photon dissociation spectrum of protonated bis(2-methoxyethyl) ether obtained with a tunable CO2 laser
M. U. Ehsan, Y. Bozai, W. L. Pearson, III, N. A. Horenstein and J. R. Eyler
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Serine O-sulfation probed by IRMPD spectroscopy
Roberto Paciotti, Cecilia Coletti, Nazzareno Re, Debora Scuderi, Barbara Chiavarino, Simonetta Fornarini and Maria Elisa Crestoni
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Charge transfer in MOH(H2O)+ (M = Mn, Fe, Co, Ni, Cu, Zn) complexes revealed by vibrational spectroscopy of mass-selected ions
Brett M. Marsh, Jia Zhou and Etienne Garand
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy
Rebecca A. Coates, Christopher P. McNary, Georgia C. Boles, Giel Berden, Jos Oomens and P. B. Armentrout
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
On the Ag+–cytosine interaction: the effect of microhydration probed by IR optical spectroscopy and density functional theory
Matias Berdakin, Vincent Steinmetz, Philippe Maitre and Gustavo A. Pino
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
UV photodissociation spectroscopy of cryogenically cooled gas phase host–guest complex ions of crown ethers
Yoshiya Inokuchi, Takeharu Haino, Ryo Sekiya, Fumiya Morishima, Claude Dedonder, Géraldine Féraud, Christophe Jouvet and Takayuki Ebata
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Six-fold-symmetry internal rotation in toluenes: the low barrier challenge of 2,6- and 3,5-difluorotoluene
K. P. Rajappan Nair, Michaela K. Jahn, Alberto Lesarri, Vadim V. Ilyushin and Jens-Uwe Grabow
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Combining gas phase electron capture and IRMPD action spectroscopy to probe the electronic structure of a metastable reduced organometallic complex containing a non-innocent ligand
Madanakrishna Katari, Eleonore Payen de la Garanderie, Edith Nicol, Vincent Steinmetz, Guillaume van der Rest, Duncan Carmichael and Gilles Frison
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Vibrational spectroscopy and theory of Fe2+(CH4)n (n = 1–3)
Muhammad Affawn Ashraf, Christopher W. Copeland, Abdulkadir Kocak, Alexandra R. McEnroe and Ricardo B. Metz
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
Shou-Tian Sun, Ling Jiang, J.W. Liu, Nadja Heine, Tara I. Yacovitch, Torsten Wende, Knut R. Asmis, Daniel M. Neumark and Zhi-Feng Liu
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
IR spectrum of the protonated neurotransmitter 2-phenylethylamine: dispersion and anharmonicity of the NH3+–π interaction
Aude Bouchet, Markus Schütz, Barbara Chiavarino, Maria Elisa Crestoni, Simonetta Fornarini and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Guanine tetrads: an IRMPD spectroscopy, energy resolved SORI-CID, and computational study of M(9-ethylguanine)4+ (M = Li, Na, K, Rb, Cs) in the gas phase
Mohammad Azargun and Travis D. Fridgen
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Diastereo-specific conformational properties of neutral, protonated and radical cation forms of (1R,2S)-cis- and (1R,2R)-trans-amino-indanol by gas phase spectroscopy
Aude Bouchet, Johanna Klyne, Giovanni Piani, Otto Dopfer and Anne Zehnacker
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Spectroscopic studies of kinetically trapped conformations in the gas phase: the case of triply protonated bradykinin
Liudmila Voronina and Thomas R. Rizzo
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation
Linda Feketeová, Bun Chan, George N. Khairallah, Vincent Steinmetz, Philippe Maître, Leo Radom and Richard A. J. O'Hair
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?
Jérôme Mahé, Sander Jaeqx, Anouk M. Rijs and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Photoisomerization action spectroscopy: flicking the protonated merocyanine–spiropyran switch in the gas phase
Peter B. Markworth, Brian D. Adamson, Neville J. A. Coughlan, Lars Goerigk and Evan J. Bieske
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Elucidating the Structure of Chiral Molecules by using Amplified Vibrational Circular Dichroism: From Theory to Experimental Realization
Sérgio R. Domingos, František Hartl, Wybren Jan Buma, Sander Woutersen
ChemPhysChem., Vol: 16, No: 16 , published: 16 October 2015
On the Resolution Limit of Femtosecond Stimulated Raman Spectroscopy: Modelling Fifth-Order Signals with Overlapping Pulses
Giuseppe Fumero, Giovanni Batignani, Konstantin E. Dorfman, Shaul Mukamel, Tullio Scopigno
ChemPhysChem., Vol: 16, No: 16 , published: 16 October 2015
An intermediate band dye-sensitised solar cell using triplet–triplet annihilation
Catherine Simpson, Tracey M. Clarke, Rowan W. MacQueen, Yuen Yap Cheng, Adam J. Trevitt, Attila J. Mozer, Pawel Wagner, Timothy W. Schmidt and Andrew Nattestad
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine
Hongbao Li, Leilei Li, Jun Jiang, Zijing Lin and Yi Luo
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Developing accurate molecular mechanics force fields for conjugated molecular systems
Hainam Do and Alessandro Troisi
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Is there an intramolecular hydrogen bond in 2-halophenols? A theoretical and spectroscopic investigation
Michael H. Abraham, Raymond J. Abraham, Abil E. Aliev and Claudio F. Tormena
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
π-Hole aerogen bonding interactions
Antonio Bauzá and Antonio Frontera
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Microwave spectroscopic and theoretical investigations of the strongly hydrogen bonded hexafluoroisopropanol⋯water complex
A. Shahi and E. Arunan
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Effect of electron-donating substituent groups on aromatic ring on photoluminescence properties of complexes of benzoic acid-functionalized polysulfone with Eu(III) ions
Baojiao Gao, Lulu Chen and Tao Chen
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model
Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie and Noel S. Hush
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Broadband two dimensional infrared spectroscopy of cyclic amide 2-Pyrrolidinone
Kiran Sankar Maiti
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsin
I. Dokukina and O. Weingart
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
100 fs photo-isomerization with vibrational coherences but low quantum yield in Anabaena Sensory Rhodopsin
Alexandre Cheminal, Jérémie Léonard, So-Young Kim, Kwang-Hwan Jung, Hideki Kandori and Stefan Haacke
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Theoretical vibrational spectra of OH(H2O)2: the effect of quantum distribution and vibrational coupling
Yudai Ogata, Yukio Kawashima, Kaito Takahashi and Masanori Tachikawa
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Inverse internal conversion in C4 below the electron detachment threshold
Naoko Kono, Takeshi Furukawa, Hajime Tanuma, Jun Matsumoto, Haruo Shiromaru, Toshiyuki Azuma, Kaveh Najafian, Maria Susanne Pettersson, Bertil Dynefors and Klavs Hansen
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Switching properties of Li–benzene complexes in a uniform electric field: a case where a “small” change makes a big difference
Nina Sadlej-Sosnowska
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Vibrational and coherence dynamics of molecules
Zhedong Zhang and Jin Wang
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Complexation dynamics of CH3SCN and Li+ in acetonitrile studied by two-dimensional infrared spectroscopy
YoungAh Kwon and Sungnam Park
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
How CO2 Interacts with Carboxylic Acids: A Rotational Study of Formic Acid–CO2
Annalisa Vigorito, Qian Gou, Camilla Calabrese, Sonia Melandri, Assimo Maris, Walther Caminati
ChemPhysChem., Vol: 16, No: 14 , published: 05 October 2015
Competition between Halogen Bonding and π-Hole Interactions Involving Various Donors: The Role of Dispersion Effects
Antonio Bauzá, Antonio Frontera
ChemPhysChem., Vol: 16, No: 14 , published: 05 October 2015
Spectroscopic and structural properties of 2,2′-dipyridylamine and its palladium and platinum complexes
Ş. Yurdakul, M. T. Bilkana
Оптика и спектроскопия, Vol: 119, No: 4 , published: 01 October 2015
Азотсодержащие аналоги бензоилацетоната дифторида бора: синтез, строение, люминесценция и квантово-химическое моделирование
Г. О. Третьякова, Б. В. Буквецкий, Е. В. Федоренко, А. Ю. Белолипцев, А. Г. Мирочник
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Экспериментальное и квантово-химическое моделирование влияния pH среды на NO-донорную активность моноядерного нитрозильного комплекса железа [Fe(SC(NH2)2)2(NO)2]Сl·H2
Н. С. Емельянова, Н. Ю. Шматко, Н. А. Санина, П. Ю. Барзилович, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Соединения галлия(III), сурьмы(III), титана(IV) и кобальта(II) с аценафтенхинонимином
Д. А. Разборов, А. Н. Лукоянов, В. М. Макаров, М. А. Самсонов, И. Л. Федюшкин
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Электронная структура и рентгеновские фотоэлектронные спектры галогенидов TeIV с N,N´-дифенилгуанидином
А. А. Доценко, В. И. Вовна, В. В. Короченцев, И. С. Осьмушко, А. Г. Мирочник, Т. В. Седакова
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Строение биядерных ацетамидатных комплексов платины(III) в растворах по данным спектроскопии ЯМР 195Pt, 13C и 1H
Г. А. Киракосян, Т. Н. Федотова, Г. Н. Кузнецова
Изв. РАН. Сер. хим., Vol: 2015, No: 10 , published: 01 October 2015
Hyperconjugation in diethyl ether cation versus diethyl sulfide cation
Masato Morita, Yoshiyuki Matsuda, Tomoya Endo, Naohiko Mikami, Asuka Fujii and Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 17, No: 36 , published: 28 September 2015
Hydrogen-bonding interactions of uric acid complexes with water/melamine by mid-infrared spectroscopy
Hiroyuki Saigusa, Daisuke Nakamura and Shu-hei Urashima
Phys. Chem. Chem. Phys., Vol: 17, No: 35 , published: 21 September 2015
Coordination structure and charge transfer in microsolvated transition metal hydroxide clusters [MOH]+(H2O)1–4
Brett M. Marsh, Jonathan M. Voss, Jia Zhou and Etienne Garand
Phys. Chem. Chem. Phys., Vol: 17, No: 35 , published: 21 September 2015
Retinal shows its true colours: photoisomerization action spectra of mobility-selected isomers of the retinal protonated Schiff base
N. J. A. Coughlan, B. D. Adamson, L. Gamon, K. Catani and E. J. Bieske
Phys. Chem. Chem. Phys., Vol: 17, No: 35 , published: 21 September 2015
Rotational spectroscopy of methyl benzoylformate and methyl mandelate: structure and internal dynamics of a model reactant and product of enantioselective reduction
Elijah G. Schnitzler, Mohammad Reza Poopari, Yunjie Xu and Wolfgang Jäger
Phys. Chem. Chem. Phys., Vol: 17, No: 34 , published: 14 September 2015
Soft X-ray absorption spectroscopy of Ar2 and ArNe dimers and small Ar clusters
Ghazal Jabbari, Tsveta Miteva, Vasili Stumpf, Kirill Gokhberg, Patrick O'Keeffe, Alessandra Ciavardini, Paola Bolognesi, Marcello Coreno, Lorenzo Avaldi, Elham Keshavarz, Maryam Ghandehari, Manijeh Tozihi, Carlo Callegari, Michele Alagia, Kevin Charles Prince, Antti Kivimäki and Robert Richter
Phys. Chem. Chem. Phys., Vol: 17, No: 34 , published: 14 September 2015
Spectroscopic Observation of the Hydroxy Position in Butanol Hydrates and Its Effect on Hydrate Stability
Yeobum Youn, Minjun Cha, Huen Lee
ChemPhysChem., Vol: 16, No: 13 , published: 14 September 2015
The Raman optical activity of β-D-xylose: where experiment and computation meet
François Zielinski, Shaun T. Mutter, Christian Johannessen, Ewan W. Blanch and Paul L. A. Popelier
Phys. Chem. Chem. Phys., Vol: 17, No: 34 , published: 14 September 2015
Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation
Pouya Partovi-Azar, Thomas D. Kühne and Payam Kaghazchi
Phys. Chem. Chem. Phys., Vol: 17, No: 34 , published: 14 September 2015
Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging
Ying-Cheng Li, Toru Hamashima, Ryoko Yamazaki, Tomohiro Kobayashi, Yuta Suzuki, Kenta Mizuse, Asuka Fujii and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 17, No: 34 , published: 14 September 2015
Frequency-dependent force fields for QMMM calculations
Ignat Harczuk, Olav Vahtras and Hans Ågren
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 10 September 2015
Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation
Keisuke Niimi, Tetsuya Taketsugu and Akira Nakayama
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 10 September 2015
Surface-enhanced spectroscopies
Rudolf Holze and Sebastian Schlücker
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Hybrid nanostructures for SERS: materials development and chemical detection
Sara Fateixa, Helena I. S. Nogueira and Tito Trindade
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Surface enhanced Raman scattering of a single molecular junction
Ryuji Matsushita and Manabu Kiguchi
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Critical assessment of enhancement factor measurements in surface-enhanced Raman scattering on different substrates
Daniel C. Rodrigues, Michele L. de Souza, Klester S. Souza, Diego P. dos Santos, Gustavo F. S. Andrade and Marcia L. A. Temperini
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Image molecular dipoles in surface enhanced Raman scattering
Cristian Mihail Teodorescu
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Subpicosecond surface dynamics in genomic DNA from in vitro-grown plant species: a SERS assessment
Cristina M. Muntean, Ioan Bratu, Nicolae Leopold, Cristian Morari, Luiza Buimaga-Iarinca and Monica A. P. Purcaru
Phys. Chem. Chem. Phys., Vol: 17, No: 33 , published: 07 September 2015
Исследование структуры полосы поглощения v[1](HF) комплекса CH3CN...HF
Громова Е.И., Глазачев Е.В., Булычев В.П., Кошеварников А.М., Тохадзе К.Г.
Оптика и спектроскопия, Vol: 119, No: 3 , published: 01 September 2015
Электролюминесценция галогеновых комплексов с одновалентной медью: осид-устройства и DFT-моделирование
Валиев Р.Р., Минаев Б.Ф., Гадиров Р.М., Никонова Е.Н., Солодова Т.А., Никонов С.Ю., Бушуев М.Б., Копылова Т.Н.
Изв. вузов. Физ., Vol: 58, No: 9 , published: 01 September 2015
Синтез и физико-химические свойства [(бутокси)(стеаратацилокси)ти-танокси]боранов
Кузьменко Н.Я., Кузьменко С.Н., Скринник О.В., Марченко Д.М., Коломиец О.О.
Изв. вузов. Химия и хим. технол., Vol: 58, No: 9 , published: 01 September 2015
Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin
Erdogdu Y., Saglam S., Dereli O.
Оптика и спектроскопия, Vol: 119, No: 3 , published: 01 September 2015
Vibrational spectroscopic studies of L-Alaninium oxalate
Balamurugan N., Charanya C., Sampathkrishnan S.
Оптика и спектроскопия, Vol: 119, No: 3 , published: 01 September 2015
The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding
Rabindranath Lo, Jindřich Fanfrlík, Martin Lepšík, Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Structure–property relationship of donor–acceptor acridones – an optical, electrochemical and computational study
K. D. Thériault, C. Radford, M. Parvez, B. Heyne, T. C. Sutherland
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Strength order and nature of the π-hole bond of cyanuric chloride and 1,3,5-triazine with halide
Hui Wang, Chen Li, Weizhou Wang, Wei Jun Jin
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough
Swaminathan Angeline Vedha, Gunasekaran Velmurugan, Rajangam Jagadeesan and Ponnambalam Venuvanalingam
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Complexes of a naphthalimide photoacid with organic bases, and their excited-state dynamics in polar aprotic organic solvents
Tatu Kumpulainen, Bert H. Bakker, Albert M. Brouwer
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Probing the coordination environment of Ti3+ ions coordinated to nitrogen-containing Lewis bases
E. Morra, S. Maurelli, M. Chiesa, S. Van Doorslaer
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Molecular pillar supported graphene oxide framework: conformational heterogeneity and tunable d-spacing
Harshal P. Mungse, Raghuvir Singh, Hiroyuki Sugimura, N. Kumar, Om P. Khatri
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues
Tanmay Chatterjee, Mrinal Mandal, Venkatesh Gude, Partha Pratim Bag, Prasun K. Mandal
Phys. Chem. Chem. Phys., Vol: 17, No: 32 , published: 28 August 2015
Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis
Rodolfo O. Esquivel, Moyocoyani Molina-Espíritu, Sheila López-Rosa, Catalina Soriano-Correa, Carolina Barrientos-Salcedo, rof. Miroslav Kohout, Jesús S. Dehesa
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
Comparative Study of Halogen- and Hydrogen-Bond Interactions between Benzene Derivatives and Dimethyl Sulfoxide
Yan-Zhen Zheng, Geng Deng, Yu Zhou, Hai-Yuan Sun, Zhi-Wu Yu
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
Structural Distortion of the Epoxy Groups in Norbornanes: A Rotational Study of exo-2,3-Epoxynorbornane
Patricia Écija, Iciar Uriarte, Francisco J. Basterretxea, Judith Millán, Alberto Lesarri, José A. Fernández, Emilio J. Cocinero
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
The σ-Hole Interaction Between Sulfur Hexafluoride and Ammonia Characterised by Broadband Rotational Spectroscopy
M. Bittner, Daniel P. Zaleski, Susanna L. Stephens, Nicholas R. Walker, Anthony C. Legon
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
Vibrational Dephasing in Ionic Liquids as a Signature of Hydrogen Bonding
Susana Chatzipapadopoulos, Tobias Zentel, Ralf Ludwig, Matthias Lütgens, Stefan Lochbrunner, Oliver Kühn
ChemPhysChem., Vol: 16, No: 12 , published: 24 August 2015
Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution
Shida Gong, Qiong Luo, Xiangfei Feng, Qian-shu Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer III
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
Fourier transform microwave spectroscopy of Ac-Ser-NH2: the role of side chain interactions in peptide folding
Carlos Cabezas, Martinus A. T. Robben, Anouk M. Rijs, Isabel Peña and J. L. Alonso
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
Energy landscapes of a hairpin peptide including NMR chemical shift restraints
Joanne M. Carr, Chris S. Whittleston, David C. Wade and David J. Wales
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides
Haiyan Zhu, Bolong Huang, Jianfu Li, Zhenyi Jiang, Bo Wang, Zhigang Wang and Rui-Qin Zhang
Phys. Chem. Chem. Phys., Vol: 17, No: 31 , published: 21 August 2015
Boronyl as a terminal ligand in boron oxide clusters: hexagonal ring C2v B6O4 and ethylene-like D2h B6O4−/2−
Wei Wang, Qiang Chen, Ying-Jin Wang, Hui Bai, Ting-Ting Gao, Hai-Ru Li, Hua-Jin Zhai and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 17, No: 30 , published: 14 August 2015
Conformational steering in dicarboxy acids: the native structure of succinic acid
Michaela K. Jahn, Estibaliz Méndez, K. P. Rajappan Nair, Peter D. Godfrey, Don McNaughton, Patricia Écija, Francisco J. Basterretxea, Emilio J. Cocinero and Jens-Uwe Grabow
Phys. Chem. Chem. Phys., Vol: 17, No: 30 , published: 14 August 2015
Vibrational spectroscopy of Methyl benzoate
Kiran Sankar Maiti
Phys. Chem. Chem. Phys., Vol: 17, No: 30 , published: 14 August 2015
Probing keto–enol tautomerism using photoelectron spectroscopy
Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon and Stéphane Carniato
Phys. Chem. Chem. Phys., Vol: 17, No: 30 , published: 14 August 2015
Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents
Xiao Huang, Liang Peng, Feng Long Gu and Ruiqin Zhang
Phys. Chem. Chem. Phys., Vol: 17, No: 30 , published: 14 August 2015
Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2⋯CuF
Daniel P. Zaleski, Susanna L. Stephens, David P. Tew, Dror M. Bittner, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Spectroscopic and second-order nonlinear optical properties of Ruthenium(II) complexes: a DFT/MRCI and ADC(2) study
Daniel Escudero, Walter Thiel and Benoît Champagne
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Evidence for quantum effects in the predissociation of methylamine isotopologues
Michael Epshtein, Alexander Portnov and Ilana Bar
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Vibrational spectra and structures of SinC clusters (n = 3–8)
Nguyen Xuan Truong, Marco Savoca, Dan J. Harding, André Fielicke and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Temperature dependent structural variations of OH(H2O)n, n = 4–7: effects on vibrational and photoelectron spectra
Ren-Jie Lin, Quoc Chinh Nguyen, Yew-Soon Ong, Kaito Takahashi and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods
Shiladitya Banerjee, Tony Stüker and Peter Saalfrank
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
P-Type Photochromism of New Helical Naphthopyrans: Synthesis and Photochemical, Photophysical and Theoretical Study
Michel Frigoli, Jérôme Marrot, Pier Luigi Gentili, Denis Jacquemin, Manuela Vagnini, Danilo Pannacci and Fausto Ortica
ChemPhysChem., Vol: 16, No: 11 , published: 03 August 2015
Resonance Character of Copper/Silver/Gold Bonding in Small Molecule⋅⋅⋅M[BOND]X (X=F, Cl, Br, CH3, CF3) Complexes
Guiqiu Zhang, Huanjing Yue, Frank Weinhold, Hui Wang, Hong Li and Dezhan Chen
ChemPhysChem., Vol: 16, No: 11 , published: 03 August 2015
Молекулярная структура метил-N-замещенных хиральных гликольурилов по результатам квантовохимических DFT-расчетов
Абросимов В.К., Жабанов Ю.А., Краснов А.В., Иванов Е.В.
Изв. вузов. Химия и хим. технол., Vol: 58, No: 8 , published: 01 August 2015
Особенности химического поведения 3,4,5-трис(2-тиенил)-1,2-дифосфациклопентадиенида натрия
Л. Р. Кочеткова, И. А. Безкишко, В. А. Милюков, Д. Р. Исламов, Д. Б. Криволапов, О. Н. Катаева, О. Г. Синяшин
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Фотоэлектронная спектроскопия и электронная структура β-дикетонатных комплексов редкоземельных элементов
В. И. Вовна, В. В. Короченцев, А. И. Чередниченко, А. В. Шурыгин
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Лиганд-направленная электрохимическая функционализация связей C(sp2)—H в присутствии соединений палладия и никеля
Ю. Б. Дудкина, Т. В. Грязнова, О. Г. Синяшин, Ю. Г. Будникова
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Синтез бензоазакраун-эфиров трансформацией макроцикла бензокраун-эфиров и создание комплексообразователей на их основе
С. Н. Дмитриева, А. И. Ведерников, Е. Н. Ушаков, Л. Г. Кузьмина, С. П. Громов
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Самосборка и квантово-химический дизайн макротрициклических и макротетрациклических металлохелатов 3d-элементов, возникающих в желатин-иммобилизованной матрице
О. В. Михайлов, М. А. Казымова, Д. В. Чачков
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Влияние числа якорных групп на фотофизические свойства координационных соединений, составных компонентов сенсибилизированных красителем солнечных элементов
А. А. Цатурян, И. Н. Щербаков, В. А. Коган , Т. В. Швыдко
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Синтез, строение и стереохимическая нежесткость бис[(2,2-диметил-4-оксо-2H-бензо[e][1,3]оксазин-3(4H)-ил)метил]дихлорсилана и -германа
Вад. В. Негребецкий, Е. П. Крамарова, Д. Е. Архипов, А. А. Корлюков, А. Г. Шипов, Ю. И. Бауков
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Комплексы урана(VI) с основаниями Шиффа — новые гетерогенные катализаторы перегалогенирования алкилгалогенидов элементарным галогеном
Х. Наейми, З. С. Назифи
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Координационные соединения DyIII и NdIII с биспиколиламидразонами малоновой и янтарной кислот
А. Н. Гусев, В. Ф. Шульгин, Н. Н. Ефимов, В. В. Минин, Г. Г. Александров, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Реакционная способность предшественников фталоцианинов
А. В. Любимцев, Н. В. Жеглова, Е. Н. Смирнова, С. А. Сырбу
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Комплексы гамма-циклодекстрина с гистидином. Теоретическое исследование строения и энергетики
Ю. А. Борисов, С. С. Киселев
Докл. РАН, Vol: 463, No: 4 , published: 01 August 2015
Квантово-химическое изучение аддуктов дикетонатов марганца(II) с диимином
А. Г. Стариков, А. А. Старикова, В. И. Минкин
Докл. РАН, Vol: 463, No: 5 , published: 01 August 2015
Synthesis and Characterization of a Thiolato-Bridged AuI2CoIII Complex with Mixed Triphenylphosphine and D-Penicillamine
Yuji Hashimoto, Nobuto Yoshinari, Naoto Kuwamura, Takumi Konno
Bull. Chem. Soc. Jpn., Vol: 88, No: 8 , published: 01 August 2015
Траекторный анализ вращательной динамики молекул
Петров С.В., Локштанов С.Е.
Ж. эксперим. и теор. физ., Vol: 148, No: 2 , published: 01 August 2015
Структура гидратной оболочки 1,3-диметил-2-имидазолидинона по данным фурье-спектроскопии комбинационного рассеяния света
В. В. Лазарев, Г. П. Михайлов
Изв. РАН. Сер. хим., Vol: 2015, No: 8 , published: 01 August 2015
Потенциал и матричные элементы гамильтониана внутреннего вращения в молекулах в базисе функций Матье
Туровцев В.В., Орлов Ю.Д., Цирулев А.Н.
Оптика и спектроскопия, Vol: 119, No: 2 , published: 01 August 2015
Energy transfer and spectroscopic characterization of a perylenetetracarboxylic diimide (PDI) hexamer
Saran Long, Yingying Wang, Silvije Vdović, Meng Zhou, Linyin Yan, Yingli Niu, Qianjin Guo and Andong Xia
Phys. Chem. Chem. Phys., Vol: 17, No: 28 , published: 28 July 2015
Structures, stability and hydrogen bonding in inositol conformers
Nazia Siddiqui, Vijay Singh, Milind M. Deshmukh and Ramanathan Gurunath
Phys. Chem. Chem. Phys., Vol: 17, No: 28 , published: 28 July 2015
Chiral recognition and atropisomerism in the sevoflurane dimer
Nathan A. Seifert, Cristóbal Pérez, Justin L. Neill, Brooks H. Pate, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero and Fernando Castaño
Phys. Chem. Chem. Phys., Vol: 17, No: 28 , published: 28 July 2015
The nature of NO-bonding in N-oxide group
Marlena Łukomska, Agnieszka J. Rybarczyk-Pirek, Mirosław Jabłoński and Marcin Palusiak
Phys. Chem. Chem. Phys., Vol: 17, No: 25 , published: 25 July 2015
CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity
Masayuki Nakagaki and Shigeyoshi Sakaki
Phys. Chem. Chem. Phys., Vol: 17, No: 25 , published: 25 July 2015
Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(II) complex – ab initio molecular dynamics simulations
Lorenz R. Canaval, Saprizal Hadisaputra and Thomas S. Hofer
Phys. Chem. Chem. Phys., Vol: 17, No: 25 , published: 25 July 2015
Mn2@Si15: the smallest triple ring tubular silicon cluster
Hung Tan Pham, Thu-Thuy Phan, Nguyen Minh Tam, Long Van Duong, My Phuong Pham-Ho and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 17, No: 27 , published: 21 July 2015
Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation
Le Yu, Chao Xu and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 17, No: 27 , published: 21 July 2015
Influence of the Synthetic Conditions on the Structural and Electrochemical Properties of Carbon Nano-Onions
Olena Mykhailiv, Andrzej Lapinski, Agustin Molina-Ontoria, Elzbieta Regulska, Luis Echegoyen, Alina T. Dubis and Marta E. Plonska-Brzezinska
ChemPhysChem., Vol: 16, No: 10 , published: 20 July 2015
Understanding the Aldo-Enediolate Tautomerism of Glycolaldehyde in Basic Aqueous Solutions
Luis Miguel Azofra, María Mar Quesada-Moreno, Ibon Alkorta, Juan Ramón Avilés-Moreno, José Elguero and Juan Jesús López-González
ChemPhysChem., Vol: 16, No: 10 , published: 20 July 2015
Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water
Cristina Trujillo, Goar Sánchez-Sanz, Ibon Alkorta and José Elguero
ChemPhysChem., Vol: 16, No: 10 , published: 20 July 2015
Effects of bimetallic doping on small cyclic and tubular boron clusters: B7M2 and B14M2 structures with M = Fe, Co
Hung Tan Pham and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
On the tunneling instability of a hypercoordinated carbocation
Sebastian Kozuch
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Negative ion states of 5-bromouracil and 5-iodouracil
F. Kossoski and M. T. do N. Varella
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Formation of Au and tetrapyridyl porphyrin complexes in superfluid helium
Cheng Feng, Elspeth Latimer, Daniel Spence, Aula M. A. A. Al Hindawi, Shem Bullen, Adrian Boatwright, Andrew M. Ellis and Shengfu Yang
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Theoretical survey of the ligand tunability of poly(azolyl)borates
Dongmei Lu and Huarong Tang
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices
K. Mahjoubi, D. M. Benoit, N.-E. Jaidane, M. Mogren Al-Mogren and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Internal dynamics in the molecular complex of CF3CN and H2O
Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain and Stewart E. Novick
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase
Dariusz Grzegorz Piekarski, Rudy Delaunay, Sylvain Maclot, Lamri Adoui, Fernando Martín, Manuel Alcamí, Bernd A. Huber, Patrick Rousseau, Alicja Domaracka and Sergio Díaz-Tendero
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Ternary B2X2H2 (X = O and S) rhombic clusters and their potential use as inorganic ligands in sandwich-type (B2X2H2)2Ni complexes
Da-Zhi Li, Li-Juan Zhang, Ting Ou, Hai-Xia Zhang, Ling Pei, Hua-Jin Zhai and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Elucidating low-frequency vibrational dynamics in calcite and water with time-resolved third-harmonic generation spectroscopy
Liang Wang, Weimin Liu and Chong Fang
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Tandem deprotonation/azide–tetrazole tautomerization of 4,6-diazido-N-nitro-1,3,5-triazin-2-amine in dimethylsulfoxide solutions: a theoretical study
S. V. Chapyshev and E. N. Ushakov
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Строение и люминесцентные свойства комплексных соединений теллура (IV) с аммонийными основаниями
Седакова Т.В., Мирочник А.Г.
Оптика и спектроскопия, Vol: 119, No: 1 , published: 01 July 2015
Окислительное присоединение гексахлордисилана к двухкоординационному и формально двухвалентному атому фосфора
Корнев А.Н., Сущев В.В., Киреева В.В., Гальперин В.Е., Золотарева Н.В., Черкасов А.В., Абакумов Г.А.
Докл. РАН, Vol: 462, No: 5 , published: 01 July 2015
Комплексообразующие свойства 1-[5-(гидразидометилсульфинил)пентил]-3,5-диметилизоцианурата в отношении кобальта(II), никеля(II) и железа(III)
В. В. Неклюдов, Г. А. Боос, С. Г. Фаттахов, М. М. Шулаева, Г. А. Чмутова, Ю. И. Сальников
Изв. РАН. Сер. хим., Vol: 2015, No: 7 , published: 01 July 2015
Синтез и свойства обладающих противоопухолевой и антисептической активностью пленок поливинилпирролидона, содержащих нитрозильные комплексы железа — доноры монооксида азота (NO)
Н. Ю. Шматко, Н. А. Санина, Д. В. Анохин, А. А. Пирязев, Д. А. Иванов, А. В. Куликов, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2015, No: 7 , published: 01 July 2015
Теоретическое изучение кинетики и механизма реакции изомеризации карбкатионов диметиладамантанов
Борисов Ю.А., Багрий Е.И.
Докл. РАН, Vol: 463, No: 1 , published: 01 July 2015
Photoisomerization and Photoinduced Intramolecular Hydrogen Atom Transfer of 2-[2-(2-Pyrrolyl)ethenyl]pyridine Derivatives
Seiya Kurihara, Yoshinobu Nishimura, Tatsuo Arai
Bull. Chem. Soc. Jpn., Vol: 88, No: 7 , published: 01 July 2015
Structural Isomerization and Cold Crystallization of Bis[1-(2-propyl)iminomethylnaphthalen-2-olato]nickel(II) by Thermal Analysis, X-ray Diffraction, and FT-IR
Katsunori Iwase, Isao Yoshikawa, Hirohiko Houjou, Yasuhisa Yamamura, Kazuya Saito
Bull. Chem. Soc. Jpn., Vol: 88, No: 7 , published: 01 July 2015
Geometry controls the stability of FeSi14
Vikas Chauhan, Marissa Baddick Abreu, Arthur C. Reber and Shiv N. Khanna
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases
Y. Berrueta Martínez, L. S. Rodríguez Pirani, M. F. Erben, C. G. Reuter, Y. V. Vishnevskiy, H. G. Stammler, N. W. Mitzel and C. O. Della Védova
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Ab initio study of the O4H+ novel species: spectroscopic fingerprints to aid its observation
F. George D. Xavier and Rámon Hernández-Lamoneda
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Structure determination of trans-cinnamaldehyde by broadband microwave spectroscopy
Sabrina Zinn, Thomas Betz, Chris Medcraft and Melanie Schnell
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Anion resonances and above-threshold dynamics of coenzyme Q0
James N. Bull, Christopher W. West and Jan R. R. Verlet
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Cation-assisted interactions between N-heterocycles and CO2
Huarong Tang, Dongmei Lu and Chao Wu
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate EuIII complexes
Tianyu Zhu, Peng Chen, Hongfeng Li, Wenbin Sun, Ting Gao and Pengfei Yan
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Metastable charge-transfer state of californium(III) compounds
Guokui Liu, Samantha K. Cary and Thomas E. Albrecht-Schmitt
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
OH-stretch overtone of methanol: empirical assignment using a two temperature technique in a supersonic jet
Vít Svoboda, Veronika Horká-Zelenková, Jozef Rakovský, Petr Pracna and Ondrej Votava
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix
Maciej Witwicki
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Intramolecular Hydrogen Bonds Enhance Disparity in Reactivity between Isomers of Photoswitchable Sorbents and CO2: A Computational Study
Huarong Tang, Dongmei Lu and Chao Wu
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Nature of the Intense Second-Order Nonlinear Optical Activity: DFT Studies on the Octupolarization of Sandwich-Type Bis(phthalocyaninato) Yttrium Skeletons
Dongdong Qi and Jianzhuang Jiang
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Acetyl Methyl Torsion in N-Ethylacetamide: A Challenge for Microwave Spectroscopy and Quantum Chemistry
Raphaela Kannengießer, Marcel J. Lach, Wolfgang Stahl and Ha Vinh Lam Nguyen
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Sol-to-Gel Transition in Fast Evaporating Systems Observed by in Situ Time-Resolved Infrared Spectroscopy
Plinio Innocenzi, Luca Malfatti, Davide Carboni and Masahide Takahashi
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Nuclear-Spin-Induced Circular Dichroism in the Infrared Region for Liquids
Fang Chen, Guo-hua Yao, Zhen-lin Zhang, Fan-chen Liu and Dong-ming Chen
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Negative Hyperconjugation versus Electronegativity: Vibrational Spectra of Free Fluorinated Alkoxide Ions in the Gas Phase
Jos Oomens, Giel Berden and Thomas Hellman Morton
ChemPhysChem., Vol: 16, No: 9 , published: 22 June 2015
Tautomeric transition between wobble A·C DNA base mispair and Watson–Crick-like A·C* mismatch: microstructural mechanism and biological significance
Ol'ha O. Brovarets' and Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 17, No: 23 , published: 21 June 2015
Новые тиенофлуорантены в качестве “строительных блоков” для оптоэлектронного применения
Кештов М.Л., Годовский Д.Ю., Куклин С.А., Цзоу (Y. Zou) И., Чен (F. Сh. Chen) Ф.Ч., Хохлов А.Р.
Докл. РАН, Vol: 461, No: 2 , published: 15 June 2015
Singlet ground state actinide chemistry with geminals
Paweł Tecmer, Katharina Boguslawski and Paul W. Ayers
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F. Keller, Mickaël G. Delcey, Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh, Markus Reiher and Leticia González
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods
K. Boussouf, R. Boulmene, M. Prakash, N. Komiha, M. Taleb, M. Mogren Al-Mogren and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling
Hristiyan A. Aleksandrov, Konstantin M. Neyman and Georgi N. Vayssilov
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
How can [MoIV(CN)6]2−, an apparently octahedral (d)2 complex, be diamagnetic? Insights from quantum chemical calculations and magnetic susceptibility measurements
Mariusz Radoń, Paweł Rejmak, Magdalena Fitta, Maria Bałanda and Janusz Szklarzewicz
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Direct observation of breaking of the intramolecular H-bond, and slowing down of the proton motion and tuning its mechanism in an HBO derivative
Noemí Alarcos, Mario Gutiérrez, Marta Liras, Félix Sánchez, Miquel Moreno and Abderrazzak Douhal
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
First principles potential for the cytosine dimer
Artür Manukyan and Adem Tekin
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
A general transformation to canonical form for potentials in pairwise interatomic interactions
Jay R. Walton, Luis A. Rivera-Rivera, Robert R. Lucchese and John W. Bevan
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Ultrafast vibrational and structural dynamics of dimeric cyclopentadienyliron dicarbonyl examined by infrared spectroscopy
Fan Yang, Pengyun Yu, Juan Zhao, Jipei Shi and Jianping Wang
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems
Antonio Prlj, Basile F. E. Curchod and Clémence Corminboeuf
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Theoretical Investigation of the Reaction Mechanism of the Photoisomerization of 1,2-Dihydro-1,2-azaborine
Joonghan Kim, Jiwon Moon and Jeong Sik Lim
ChemPhysChem., Vol: 16, No: 8 , published: 08 June 2015
NMR Crystallography of an Oxovanadium(V) Complex by an Approach Combining Multinuclear Magic Angle Spinning NMR, DFT, and Spin Dynamics Simulations
Frédérique Pourpoint, Jenna Yehl, Mingyue Li, Rupal Gupta, Julien Trébosc, Olivier Lafon, Jean-Paul Amoureux and Tatyana Polenova
ChemPhysChem., Vol: 16, No: 8 , published: 08 June 2015
Properties of transition metal substituted zinc sulfide hexamers and dodecamers
Stefano Poggio, Brendan Wang, Ursula J. Gibson and Joseph J. BelBruno
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Predicting the degree of aromaticity of novel carbaporphyrinoids
Rashid R. Valiev, Heike Fliegl and Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
The Jahn–Teller effect in the presence of partial isotopic substitution: the [B with combining tilde]1E′′ state of NH2D and NHD2
Ashim Kumar Saha, Gautam Sarma, Chung-Hsin Yang, Sebastiaan Y. T. van de Meerakker, David H. Parker and Colin M. Western
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Time-resolved IR spectroscopy of a trinuclear palladium complex in solution
M. Zimmer, F. Rupp, P. Singer, F. Walz, F. Breher, W. Klopper, R. Diller and M. Gerhards
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers
M.-M. Walz, C. Caleman, J. Werner, V. Ekholm, D. Lundberg, N. L. Prisle, G. Öhrwall and O. Björneholm
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 June 2015
Комплексы оловоорганических соединений с бис- и трисфосфонатными производными 2,6-ди-трет-бутилфенола, обладающие антиоксидантной активностью
В. Ю. Тюрин, У Яохуань, А. А. Прищенко, Д. Б. Шпаковский, Ю. А. Грачева, Т. А. Антоненко, В. А. Тафеенко, Д. В. Альбов, Л. А. Асланов, Е. Р. Милаева
Изв. РАН. Сер. хим., Vol: 2015, No: 6 , published: 01 June 2015
Звукохимические превращения хелатных и клатратных структур в поле низкочастотных акустических воздействий
Фадеев Г.Н., Болдырев В.С., Синкевич В.В.
Докл. РАН, Vol: 462, No: 4 , published: 01 June 2015
Фотохимия N-замещенных амидов салициловой кислоты
И. П. Поздняков, Н. М. Сторожок, Н. П. Медяник, С. А. Креков, В. Е. Борисенко, А. П. Крысин, В. Ф. Плюснин, В. П. Гривин
Изв. РАН. Сер. хим., Vol: 2015, No: 6 , published: 01 June 2015
Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3–20, Q = 0, ±1)
Yuanyuan Jin, George Maroulis, Xiaoyu Kuang, Liping Ding, Cheng Lu, Jingjing Wang, Jian Lv, Chuanzhao Zhang and Meng Ju
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study
Daniela Josa, Jesús Rodríguez-Otero and Enrique M. Cabaleiro-Lago
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups
Agata Arendt, Radosław Kołkowski, Marek Samoc and Sławomir Szafert
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
A kinetic and thermochemical database for organic sulfur and oxygen compounds
Caleb A. Class, Jorge Aguilera-Iparraguirre and William H. Green
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
NANOGOLD decorated by pHLIP peptide: comparative force field study
A. Kyrychenko
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals
Alison L. McManus, Erik P. Hoy and David A. Mazziotti
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations
Federico Mazzoni, Maurizio Becucci, Jan Řezáč, Dana Nachtigallová, François Michels, Pavel Hobza and Klaus Müller-Dethlefs
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
A molecular dynamics study of guest–host hydrogen bonding in alcohol clathrate hydrates
Masaki Hiratsuka, Ryo Ohmura, Amadeu K. Sum, Saman Alavi and Kenji Yasuoka
Phys. Chem. Chem. Phys., Vol: 17, No: 19 , published: 21 May 2015
DFT-Aided Vibrational Circular Dichroism Spectroscopy Study of (−)-S-cotinine
Pilar G. Rodríguez Ortega, Manuel Montejo, Fernando Márquez and Juan J. López González
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments
Lokendra Poudel, Amy M. Wen, Roger H. French , V. Adrian Parsegian, Rudolf Podgornik , Nicole F. Steinmetz  and Wai-Yim Ching
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
Photoswitching Behavior of a Cyclohexene-Bridged versus a Cyclopentene-Bridged Dithienylethene System
Torben Steenbock, Alejandra Escribano, Jürgen Heck and Carmen Herrmann
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics
Heesun An, Heechol Choi, Yoon Sup Lee and Kyoung Koo Baeck
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy
Tapta Kanchan Roy, Vladimir Kopysov, Natalia S. Nagornova, Thomas R. Rizzo, Oleg V. Boyarkin and R. Benny Gerber
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
How Does Peripheral Functionalization of Ruthenium(II)–Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck–Condon Point?
Julia Preiß, Michael Jäger, Sven Rau, Benjamin Dietzek, Jürgen Popp, Todd Martínez and Martin Presselt
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
Coherent chemistry with THz pulses: Ultrafast field-driven isomerization of LiNC
L. A. Pellouchoud and E. J. Reed
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 5 , published: 18 May 2015
Квантово-химическое изучение фотомагнитных свойств монохелатов Ni(II) с хроменами
Старикова А.А., Стариков А.Г., Минкин В.И.
Докл. РАН, Vol: 462, No: 2 , published: 15 May 2015
Theoretical studies on the absorption spectra of cis-[Ru(4,4′-COO-2,2′-bpy)2(X)2]4−, (X = NCS, Cl) and panchromatic trans-terpyridyl Ru complexes including strong spin–orbit coupling
Kenji Mishima, Takumi Kinoshita, Michitoshi Hayashi, Ryota Jono, Hiroshi Segawa, Koichi Yamashita and Sheng Hsien Lin
Phys. Chem. Chem. Phys., Vol: 17, No: 18 , published: 14 May 2015
Observable-targeting global cluster structure optimization
Johannes M. Dieterich and Bernd Hartke
Phys. Chem. Chem. Phys., Vol: 17, No: 18 , published: 14 May 2015
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
Jinfeng Zhao, Junsheng Chen, Jianyong Liu and Mark R. Hoffmann
Phys. Chem. Chem. Phys., Vol: 17, No: 18 , published: 14 May 2015
Exploring the electronic properties and cation complexation of polyoxoaurates [AuIII4X4Om]n (X = SiIV, PV, GeIV, AsV, and SeIV) using quantum chemical calculations
Caixia Wu, Tengying Ma, Likai Yan, Ting Zhang and Zhongmin Su
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction
Jiuchuang Yuan, Di He and Maodu Chen
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
On the relation of energy and electron transfer in multidimensional chromophores based on polychlorinated triphenylmethyl radicals and triarylamines
Markus Steeger, Stefanie Griesbeck, Alexander Schmiedel, Marco Holzapfel, Ivo Krummenacher, Holger Braunschweig and Christoph Lambert
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study
Philippe Carbonniere, Claude Pouchan and Roberto Improta
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
β-Isocyanoalanine as an IR probe: comparison of vibrational dynamics between isonitrile and nitrile-derivatized IR probes
Michał Maj, Changwoo Ahn, Dorota Kossowska, Kwanghee Park, Kyungwon Kwak, Hogyu Han and Minhaeng Cho
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
Activation enthalpies and entropies of the atropisomerization of substituted butyl-bridged biphenyls
Angela Bihlmeier, Jürgen Rotzler, Michel Rickhaus, Marcel Mayor and Wim Klopper
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
Simultaneous DNP enhancements of 1H and 13C nuclei: theory and experiments
Daphna Shimon, Yonatan Hovav, Ilia Kaminker, Akiva Feintuch, Daniella Goldfarb and Shimon Vega
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
Квантово-химическое исследование строения и электронных спектров поглощения симметричных трифениламиновых олигомеров, сопряженных с виниленовыми, иминовыми, азиновыми и этиленовыми группами
Стромыло Е.В., Барышников Г.В., Минаев Б.Ф., Григорас М.
Оптика и спектроскопия, Vol: 118, No: 5 , published: 01 May 2015
Raman and FTIR Spectroscopic Studies of 1-Ethyl-3-methylimidazolium Trifluoromethylsulfonate, its Mixtures with Water and the Solvation of Zinc Ions
Zhen Liu, Sherif Zein El Abedin and Frank Endres
ChemPhysChem., Vol: 16, No: 5 , published: 01 May 2015
Ionic Fluids Containing Both Strongly and Weakly Interacting Ions of the Same Charge Have Unique Ionic and Chemical Environments as a Function of Ion Concentration
Hui Wang, Steven P. Kelley, Jimmy W. Brantley III, Gregory Chatel, Julia Shamshina, Jorge F. B. Pereira, Varun Debbeti, Allan S. Myerson and Robin D. Rogers
ChemPhysChem., Vol: 16, No: 5 , published: 01 May 2015
Spontaneous Formation of Gold Nanoparticles with Octa(3-aminopropyl) Polyhedral Oligomeric Silsesquioxane
Hiroaki Imoto, Katsuya Ishida, Ai Sasaki, Yasuyuki Irie, Hideaki Ito, Kensuke Naka, Yoshiki Chujo
Bull. Chem. Soc. Jpn., Vol: 88, No: 5 , published: 01 May 2015
A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
Avijit Shee, Stefan Knecht and Trond Saue
Phys. Chem. Chem. Phys., Vol: 17, No: 16 , published: 28 April 2015
The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy
Branka Kovač, Ivan Ljubić, Antti Kivimäki, Marcello Coreno and Igor Novak
Phys. Chem. Chem. Phys., Vol: 17, No: 16 , published: 28 April 2015
Unified parameter for localization in isotope-selective rotational excitation of diatomic molecules using a train of optical pulses
Leo Matsuoka
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 4 , published: 28 April 2015
Slow-to-fast transition of hydrogen bond dynamics in acetamide hydration shell formation
Francesco D'Amico, Barbara Rossi, Gaia Camisasca, Filippo Bencivenga, Alessandro Gessini, Emiliano Principi, Riccardo Cucini and Claudio Masciovecchio
Phys. Chem. Chem. Phys., Vol: 17, No: 16 , published: 28 April 2015
Probing calculated O2+ potential-energy curves with an XUV-IR pump-probe experiment
Philipp Cörlin, Andreas Fischer, Michael Schönwald, Alexander Sperl, Tomoya Mizuno, Uwe Thumm, Thomas Pfeifer, and Robert Moshammer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 4 , published: 22 April 2015
Unconventional charge distribution in the planar wheel-type M©B6H6−/0/+ (M = Mn, Fe and Co): central M with negative charges and peripheral boron ring with positive charges
Jianhua Hou, Qian Duan, Jieming Qin, Xiande Shen, Jianxun Zhao, Qingcheng Liang, Dayong Jiang and Shang Gao
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Rotationally resolved state-to-state photoionization and the photoelectron study of vanadium monocarbide and its cations (VC/VC+)
Yih Chung Chang, Zhihong Luo, Yi Pan, Zheng Zhang, Ying-Nan Song, Sophie Yajin Kuang, Qing Zhu Yin, Kai-Chung Lau and C. Y. Ng
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations
Shu-Hua Xia, Bin-Bin Xie, Qiu Fang, Ganglong Cui and Walter Thiel
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol
Matthias Heger, Katharina E. Otto, Ricardo A. Mata and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir(III) complexes
Li-Ming Xie, Fu-Quan Bai, Wei Li, Zhi-Xiang Zhang and Hong-Xing Zhang
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Combining Raman and infrared spectroscopy as a powerful tool for the structural elucidation of cyclodextrin-based polymeric hydrogels
V. Venuti, B. Rossi, F. D'Amico, A. Mele, F. Castiglione, C. Punta, L. Melone, V. Crupi, D. Majolino, F. Trotta, A. Gessini and C. Masciovecchio
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
4-Hydroxy-1-naphthaldehydes: proton transfer or deprotonation
Y. Manolova, V. Kurteva, L. Antonov, H. Marciniak, S. Lochbrunner, A. Crochet, K. M. Fromm, F. S. Kamounah and P. E. Hansen
Phys. Chem. Chem. Phys., Vol: 17, No: 15 , published: 21 April 2015
Planar tetracoordinate carbons with a double bond in CAl3E clusters
Zhong-hua Cui, Yi-hong Ding, José Luis Cabellos, Edison Osorio, Rafael Islas, Albeiro Restrepo and Gabriel Merino
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Conformational composition, molecular structure and decomposition of difluorophosphoryl azide in the gas phase
Zhuang Wu, Hongmin Li, Bifeng Zhu, Xiaoqing Zeng, Stuart A. Hayes, Norbert W. Mitzel, Helmut Beckers and Raphael J. F. Berger
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
The propargylbenzene dimer: C–H⋯π assisted π–π stacking
Aniket Kundu, Saumik Sen and G. Naresh Patwari
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α′,δ,δ′-tetramethyl-cucurbit[6]uril
Xin Xiao, Zhong-Zheng Gao, Cheng-Long Shan, Zhu Tao, Qian-Jiang Zhu, Sai-Feng Xue and Jing-Xin Liu
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Understand, elucidate and rationalize the coordination mode of pyrimidylmethylamines: an intertwined study combining NMR and DFT methods
J. E. Herbert Pucheta, M. Candy, O. Colin, A. Requet, F. Bourdreux, E. Galmiche-Loire, A. Gaucher, C. Thomassigny, D. Prim, M. Mahfoudh, E. Leclerc, J.-M. Campagne and J. Farjon
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure
V. Monteseguro, P. Rodríguez-Hernández, H. M. Ortiz, V. Venkatramu, F. J. Manjón, C. K. Jayasankar, V. Lavín and A. Muñoz
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Theoretical investigation of quadrupole contributions to surface sum-frequency vibrational spectroscopy
Ren-hui Zheng, Wen-mei Wei and Qiang Shi
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Квантово-химическое моделирование диссоциативной хемосорбции водорода на металлических поверхностях нанокластеров
А. В. Воротынцев, С. В. Зеленцов, В. М. Воротынцев, А. Н. Петухов, А. В. Кадомцева
Изв. РАН. Сер. хим., Vol: 2015, No: 4 , published: 01 April 2015
Электронные ловушки в полидифениленфталиде и полидифениленсульфофталиде. Экспериментальные проявления и квантово-химический анализ
Н. М. Шишлов, С. Л. Хурсан
Изв. РАН. Сер. хим., Vol: 2015, No: 4 , published: 01 April 2015
Строение и реакции конденсации бородифторидных комплексов ряда ацил(гидрокси)пиридо[1,2-a]индолов
К. В. Тамбов, А. В. Манаев, М. И. Базылева, М. Г. Медведев, И. Е. Ушаков, В. Ф. Травень
Изв. РАН. Сер. хим., Vol: 2015, No: 4 , published: 01 April 2015
Дикарбонильные хелаты из 1-цимантренилалкиламидов: образование, свойства и кинетика темновой реакции с монооксидом углерода
Е. С. Келбышева, Л. Н. Телегина, И. А. Годовиков, Т. В. Стрелкова, Ю. А. Борисов, М. Г. Езерницкая, Б. В. Локшин, Н. М. Лойм
Изв. РАН. Сер. хим., Vol: 2015, No: 4 , published: 01 April 2015
Химия непредельных аренхромтрикарбонильных соединений Сообщение 2.* Синтез новых комплексов изоксазолидинов реакцией 1,3-диполярного циклоприсоединения η6-(арен)хромтрикарбонильных производных нитронов с акрилонитрилом
Н. Ю. Заровкина, Е. В. Сазонова, А. Н. Артемов, Г. К. Фукин
Изв. РАН. Сер. хим., Vol: 2015, No: 4 , published: 01 April 2015
Synthesis and Photophysical Properties of Extended π-Conjugative and Push–Pull-Type 1,4-Diaryl-1-thio-1,3-butadienes Incorporated in a Dibenzobarrelene Skeleton
Tatsuro Annaka, Norio Nakata, Akihiko Ishii
Bull. Chem. Soc. Jpn., Vol: 88, No: 4 , published: 01 April 2015
Кластерные анионы бора [BNHN]2 (N = 10, 12) в формировании биядерных комплексов железа(II) с мостиковой СО3-группой и азагетероциклическими лигандами L (L = Bipy, Phen)
Авдеева В.В., Вологжанина А.В., Гоева Л.В., Малинина Е.А., Кузнецов Н.Т.
Докл. РАН, Vol: 461, No: 6 , published: 01 April 2015
Redox Properties and Catalytic Ability toward Electrochemical Proton Reduction of Sulfur-Bridged Trinuclear Mo3S4 Complexes Containing Acetate, Trifluoroacetate, and/or Dithiophosphate as Bridging Ligands
Keisuke Kawamoto, Akio Ichimura, Hideki Hashimoto, Isamu Kinoshita, Masakazu Hirotsu, Takanori Nishioka
Bull. Chem. Soc. Jpn., Vol: 88, No: 4 , published: 01 April 2015
Formation of Acyl and Dioxycarbene Ruthenium Complexes via Double C–S Bond Cleavage and CO Insertion
Kiyokazu Santo, Masakazu Hirotsu, Keisuke Kawamoto, Takanori Nishioka, Isamu Kinoshita
Bull. Chem. Soc. Jpn., Vol: 88, No: 4 , published: 01 April 2015
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
Federico Latorre, Julien Guthmuller and Philipp Marquetand
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 28 March 2015
N lone-pair⋯π interaction: a rotational study of chlorotrifluoroethylene⋯ammonia
Qian Gou, Lorenzo Spada, Yannick Geboes, Wouter A. Herrebout, Sonia Melandri and Walther Caminati
Phys. Chem. Chem. Phys., Vol: 17, No: 12 , published: 28 March 2015
Theoretical analysis of [5.5.6]cyclacenes: electronic properties, strain energies and substituent effects
Birgit Esser
Phys. Chem. Chem. Phys., Vol: 17, No: 11 , published: 21 March 2015
Electric field induced surface-enhanced Raman spectroscopy for multianalyte detection
Sumeet Walia, Aditya K. Shah, Paul R. Stoddart, Madhu Bhaskaran and Sharath Sriram
Phys. Chem. Chem. Phys., Vol: 17, No: 11 , published: 21 March 2015
Gas-Phase Infrared Spectra of Three Compounds of Astrochemical Interest: Vinyl, Allenyl, and Propargyl Isocyanides
Abdessamad Benidar, Didier Bégué, Falk Richter, Claude Pouchan, Mohammed Lahcini, Jean-Claude Guillemin
ChemPhysChem., Vol: 16, No: 4 , published: 16 March 2015
Sub-femtosecond quantum dynamics of the strong-field ionization of water to the [X with combining tilde]2B1 and Ã2A1 states of the cation
B. Jayachander Rao and A. J. C. Varandas
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye
Anna Amat, Costanza Miliani, Aldo Romani and Simona Fantacci
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
Decomposition of fluorophosphoryl diazide: a joint experimental and theoretical study
Dingqing Li, Hongmin Li, Bifeng Zhu, Xiaoqing Zeng, Helge Willner, Helmut Beckers, Patrik Neuhaus, Dirk Grote and Wolfram Sander
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
Synthesis and photophysical properties of a “face-to-face” stacked tetracene dimer
Heyuan Liu, Valerie M. Nichols, Li Shen, Setarah Jahansouz, Yuhan Chen, Kerry M. Hanson, Christopher J. Bardeen and Xiyou Li
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study
Daniela Josa, Iván González-Veloso, Jesús Rodríguez-Otero and Enrique M. Cabaleiro-Lago
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
Asymmetric bifurcated halogen bonds
Martin Novák, Cina Foroutan-Nejad and Radek Marek
Phys. Chem. Chem. Phys., Vol: 17, No: 9 , published: 07 March 2015
Квантово-химическое изучение механизмов органических реакций Сообщение 3.* Присоединение 1,3-пропандиола к цианацетиленовым спиртам
Е. А. Чиркина, Л. Б. Кривдин, А. Г. Малькина, Б. А. Трофимов
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Экспериментальное и квантово-химическое исследование взаимодействия 2-метилоксирана с производными 5-алкил-6-(2,6-дигалогенбензил)-2-тиоксо-1,2-дигидропиримидин-4(3Н)-она
А. С. Яблоков, Д. В. Стегленко, Е. А. Ручко, М. Б. Навроцкий, Л. Л. Брунилина, И. А. Новаков, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Исследование структуры конформеров 3-(N-арил-N -ацетиламино)тропонов методами гетероядерной, двумерной, динамической спектроскопии ЯМР и рентгеноструктурным анализом
И. Г. Бородкина, А. А. Колодина, П. Б. Чепурной, Ю. А. Саяпин, Е. А. Гусаков, И. В. Дороган, Г. С. Бородкин, Г. В. Шилов, В. В. Ткачев
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Исследование строения и фотохромных свойств спиропиранов на основе 2-метил-4,6-диформилрезорцина
И. В. Ожогин, В. В. Ткачев, Е. Л. Муханов, Б. С. Лукьянов, А. В. Чернышев, М. Б. Лукьянова, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Gas-Phase Acidities of Aryl-Substituted Fluorinated Alkanes. The Nature of β-Fluorine Negative Hyperconjugation
Mustanir, José-Luis M. Abboud, Masaaki Mishima, Heinz F. Koch, Judith G. Koch
Bull. Chem. Soc. Jpn., Vol: 88, No: 3 , published: 01 March 2015
Oxidation and Deprotonation of a Ruthenium(II) Complex with Quinoline-2-carbaldehyde (Pyridine-2-carbonyl)hydrazone and Formation of Hydrazonato-Bridged Heterodimetallic Complexes
Asami Mori, Takayoshi Suzuki, Yukinari Sunatsuki, Masaaki Kojima, Kiyohiko Nakajima
Bull. Chem. Soc. Jpn., Vol: 88, No: 3 , published: 01 March 2015
Внутримолекулярные механизмы переключения спиновых состояний комплексов переходных металлов
В. И. Минкин, А. Г. Стариков
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Квантово-химическое исследование биядерных сэндвичевых и полисэндвичевых производных щелочных и щелочноземельных металлов
Т. Н. Грибанова, О. А. Гапуренко, Р. М. Миняев, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Синтез и фотохимическое исследование супрамолекулярного псевдодимерного комплекса производных 4-стирилпиридиния
Е. Н. Ушаков, А. И. Ведерников, С. К. Сазонов, Л. Г. Кузьмина, М. В. Алфимов, Дж. А. К. Ховард, С. П. Громов
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Синтез, строение и свойства хлоридных комплексов редкоземельных металлов {[Ap´Y(THF)](μ2-Cl)23-Cl)Li(THF)}2, {[Ap9MeLn(THF)](μ2-Cl)3Li(THF)2}2 (Ln = Y, Nd, Sm) и {[Ap*Ln(THF)](μ2-Cl)3Li(THF)2}2 (Ln = Nd, Sm), содержащих амидопиридинатные лиганды
Д. М. Любов, В. Ю. Радьков, А. О. Толпыгин, А. В. Черкасов, Г. К. Фукин, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Синтез тетраядерного разнолигандного комплекса CoII с пивалатом и ацетатом
Е. Ю. Фурсова, Г. В. Романенко, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Комплексы кобальта(II) с бис-2,4-[N-(S)-фенилаланил]-6-хлортриазином: синтез, строение и применение для разделения энантиомеров бутан-2-ола
Ю. А. Сацкая, Н. П. Комарова, К. С. Гавриленко, О. В. Манойленко, М. А. Кискин, С. В. Колотилов, И. Л. Еременко, В. М. Новоторцев
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
36-Ядерные диметилмалонатные комплексы CoII и NiII с катионными фрагментами [K(18-краун-6)]+: синтез и строение
Е. Н. Зорина-Тихонова, Н. В. Гоголева, А. А. Сидоров, М. А. Кискин, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Влияние дополнительной функциональной группы на строение и свойства о-иминохиноновых комплексов меди(II) и никеля(II)
А. В. Пискунов, И. В. Ершова, М. В. Гуленова, К. И. Пашанова, А. С. Богомяков, И. В. Смолянинов, Г. К. Фукин, В. К. Черкасов
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Спиропираны и спирооксазины Сообщение 11.* Комплексообразование фотохромного 5-(1,3-бензотиазол-2-ил)замещенного 1´,3´-дигидроcпиро[бензо[f]хромен-3,2´индола] с ионами металлов
И. А. Ростовцева, А. В. Чернышев, В. В. Ткачев, С. М. Алдошин, Н. А. Волошин, А. В. Метелица, Н. И. Макарова, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Новые 8-арил-8´-иодпроизводные бис(1,2-дикарболлид)кобальта
И. Д. Косенко, И. А. Лобанова, И. В. Ананьев, З. А. Старикова , Ю. Н. Ласькова, В. И. Брегадзе
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Кольчато-кольчатая изомеризация в ряду N-(карбамоил)-1-арил-2,3,4,5,6,7-гексагидро-3-гидрокси-6,6-диметил-2,4-диоксо-1Н-индол-3-карбоксамидов >
Г. С. Бородкин, С. Б. Зайченко, И. Г. Бородкина, Л. В. Белоусова, Л. Ю. Ухин
Изв. РАН. Сер. хим., Vol: 2015, No: 3 , published: 01 March 2015
Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1′-dinitro-4,4′-diamino-5,5′-bitetrazole as energetic compounds
Piao He, Jian-Guo Zhang, Kun Wang, Xin Yin, Xin Jin and Tong-Lai Zhang
Phys. Chem. Chem. Phys., Vol: 17, No: 8 , published: 28 February 2015
Conformational dynamics of carbohydrates: Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach
Shaun T. Mutter, François Zielinski, James R. Cheeseman, Christian Johannessen, Paul L. A. Popelier and Ewan W. Blanch
Phys. Chem. Chem. Phys., Vol: 17, No: 8 , published: 28 February 2015
Controlled Tautomeric Switching in Azonaphthols Tuned by Substituents on the Phenyl Ring
Liudmil Antonov, Vera Deneva, Svilen Simeonov, Vanya Kurteva, Aurelien Crochet, Katharina M. Fromm, Boris Shivachev, Rositsa Nikolova, Marika Savarese and Carlo Adamo
ChemPhysChem., Vol: 16, No: 3 , published: 23 February 2015
Separation of Time-Resolved Phenomena in Surface-Enhanced Raman Scattering of the Photocatalytic Reduction of p-Nitrothiophenol
E. M. van Schrojenstein Lantman, P. de Peinder, A. J. G. Mank and B. M. Weckhuysen
ChemPhysChem., Vol: 16, No: 3 , published: 23 February 2015
Influence of Synthesis pH and Oxidative Strength of the Catalyzing Acid on the Morphology and Chemical Structure of Hydrothermal Carbon
Sylvia Reiche, Natalia Kowalew, Robert Schlögl
ChemPhysChem., Vol: 16, No: 3 , published: 23 February 2015
A molecular view of cisplatin's mode of action: interplay with DNA bases and acquired resistance
M. Paula M. Marques, Diego Gianolio, Giannantonio Cibin, John Tomkinson, Stewart F. Parker, Rosendo Valero, R. Pedro Lopes and Luis A. E. Batista de Carvalho
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
N-confused porphyrin tautomers: lessons from density functional theory
Gabriel Marchand, Hélène Roy, David Mendive-Tapia and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
The lowest triplet states of bridged cis-2,2′-bithiophenes – theory vs. experiment
Marcin Andrzejak, Dariusz W. Szczepanik and Łukasz Orzeł
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
Native like helices in a specially designed β peptide in the gas phase
Franziska Schubert, Kevin Pagel, Mariana Rossi, Stephan Warnke, Mario Salwiczek, Beate Koksch, Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
A slow, continuous beam of cold benzonitrile
David Patterson and John M. Doyle
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
Artificially maturated [FeFe] hydrogenase from Chlamydomonas reinhardtii: a HYSCORE and ENDOR study of a non-natural H-cluster
Agnieszka Adamska-Venkatesh, Trevor R. Simmons, Judith F. Siebel, Vincent Artero, Marc Fontecave, Edward Reijerse and Wolfgang Lubitz
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
A model study on the photochemical isomerization of cyclic silenes
Ming-Der Su
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
Planar pentacoordinate carbons in CBe54− derivatives
Rafael Grande-Aztatzi, José Luis Cabellos, Rafael Islas, Ivan Infante, José M. Mercero, Albeiro Restrepo and Gabriel Merino
Phys. Chem. Chem. Phys., Vol: 17, No: 6 , published: 14 February 2015
The shape of ibuprofen in the gas phase
Thomas Betz, Sabrina Zinn and Melanie Schnell
Phys. Chem. Chem. Phys., Vol: 17, No: 6 , published: 14 February 2015
Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO) bonded system
Svetlana Pylaeva, Christoph Allolio, Benjamin Koeppe, Gleb S. Denisov, Hans-Heinrich Limbach, Daniel Sebastiani and Peter M. Tolstoy
Phys. Chem. Chem. Phys., Vol: 17, No: 6 , published: 14 February 2015
Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes
Hassan Abdoul-Carime, Bernadette Farizon, Michel Farizon, Jean-Christophe Mulatier, Jean-Pierre Dutasta and Henry Chermette
Phys. Chem. Chem. Phys., Vol: 17, No: 6 , published: 14 February 2015
Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation
Tzu-Jen Lin and Shiang-Tai Lin
Phys. Chem. Chem. Phys., Vol: 17, No: 6 , published: 14 February 2015
The origin of the absorption spectra of porphyrin N- and dithiaporphyrin S-oxides in their neutral and protonated states
Torsten Bruhn and Christian Brückner
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Photoelectron spectroscopy and theoretical studies of anion–π interactions: binding strength and anion specificity
Jian Zhang, Bin Zhou, Zhen-Rong Sun and Xue-Bin Wang
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems
Ibon Alkorta, José Elguero and Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Voronoi dipole moments for the simulation of bulk phase vibrational spectra
Martin Thomas, Martin Brehm and Barbara Kirchner
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Fundamental frequency from classical molecular dynamics
Tomonori Yamada and Misako Aida
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Resonance Raman detection of the myoglobin nitrito heme Fe–O–N—O/2-nitrovinyl species: implications for helix E-helix F interactions
Alexandra Lambrou and Eftychia Pinakoulaki
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials
Hainam Do and Nicholas A. Besley
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine
Pilar Gema Rodríguez Ortega, Manuel Montejo, Juan Jesus López González
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Gas Phase Structures of Peroxides: Experiments and Computational Problems
Heinz Oberhammer
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Conformational Transformations of Sulfur-Containing Rings: 2-Methyltetrahydrothiophene Gas-Phase Structures
Vinh Van, Christina Dindic, Ha Vinh Lam Nguyen, Wolfgang Stahl
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Metallofullerenes Encaging Mixed-Metal Clusters: Synthesis and Structural Studies of GdxHo3−xN@C80 and GdxLu3−xN@C80
Zhuxia Zhang, Yang Liu, Peide Han, Shengyi Zhuang, Taishan Wang, Shuchang Luo, Bingshe Xu
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
The Spectral–Structural Relationship of a Series of Oxyluciferin Derivatives
Xue Qin Ran, Xin Zhou, John D. Goddard
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Linear Free-Energy Relationships between a Single Gas-Phase Ab Initio Equilibrium Bond Length and Experimental pKa Values in Aqueous Solution
Ibon Alkorta, Paul L. A. Popelier
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Non-Ideal Mixing Behaviour of Hydrogen Bonding in Mixtures of Protic Ionic Liquids
Koichi Fumino, Anne-Marie Bonsa, Benjamin Golub, Dietmar Paschek, Ralf Ludwig
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Experimental and DFT studies on the vibrational and electronic spectra of 2-(4,5-phenyl-1H-imidazole-2-yl)-phenol
Ye Yu., Tang G., Tang T., Culnane L.F., Zhao J., Zhang Yu
Оптика и спектроскопия, Vol: 118, No: 2 , published: 01 February 2015
Роль дырочных дефектов в формировании активных центров катализатора дегидроароматизации метана
Е. В. Николаева, Н. А. Мамонов, Л. М. Кустов, М. Н. Михайлов
Изв. РАН. Сер. хим., Vol: 2015, No: 2 , published: 01 February 2015
N-Нитроимидоилхлориды: синтез и строение
О. В. Аникин, М. С. Кленов, А. М. Чураков, И. В. Ананьев, К. А. Лысенко, Ю. А. Стреленко, В. А. Тартаковский
Изв. РАН. Сер. хим., Vol: 2015, No: 2 , published: 01 February 2015
Синтез и структура 3-(трет-бутил)-10, 10-диметил - 10Н - индоло [1,2-а] индолин -1,4-диона
Саяпин Ю.А., Тупаева И.О., Гусаков Е.А., Шилов Г.В., Ткачев В.В., Алдошин С.М., Минкин В.И.
Докл. РАН, Vol: 460, No: 4 , published: 01 February 2015
Структура, магнитные и электрохимические свойства комплексов 3d-металлов — редокс-активных блоков для сборки координационных полимеров, а также пористого координационного полимера на их основе
А. С. Литвиненко, А. М. Мишура, В. Е. Титов, М. А. Кискин, С. Голхен, О. Кадор, С. В. Колотилов, Л. Уаб, И. Л. Еременко, В. М. Новоторцев
Изв. РАН. Сер. хим., Vol: 2015, No: 2 , published: 01 February 2015
Syntheses and Redox Properties of Complexes with Mo3S4 Cores and Tridentate Schiff Base Ligands
Keisuke Kawamoto, Akio Ichimura, Hideki Hashimoto, Isamu Kinoshita, Takanori Nishioka
Bull. Chem. Soc. Jpn., Vol: 88, No: 2 , published: 01 February 2015
Температурные эффекты в низкочастотных спектрах комбинационного рассеяния света кортикостероидных гормонов
Минаева В.А., Минаев Б.Ф., Барышников Г.В., Суровцев Н.В., Черкасова О.П., Ткаченко Л.И., Карауш Н.Н., Стромыло Е.В.
Оптика и спектроскопия, Vol: 118, No: 2 , published: 01 February 2015
Исследование строения и свойств тетракис-комплексов лантаноидов с N-(бис-(бензиламино)фосфорил)тозиламидом
Притула, А.Ю., Труш, В.А., Слива, Т.Ю., Лицис, Е.О., Недилько, С.Г., Амирханов, В.М.
Доп. Нац. АН Украïни, Vol: 2015, No: 2 , published: 01 February 2015
Неэмпирическое исследование молекул дигалогенидов иттербия
Соломоник В.Г., Смирнов А.Н., Старостин Е.В.
Изв. вузов. Химия и хим. технол., Vol: 58, No: 1 , published: 01 January 2015
Молекулярная структура и энтальпия сублимации 2,4,6,8-тетра-метилгликольурила - лекарственного препарата «Мебикар»
Абросимов В.К., Краснов А.В., Жабанов Ю.А., Иванов Е.В.
Изв. вузов. Химия и хим. технол., Vol: 58, No: 1 , published: 01 January 2015
Геминальные системы. Сообщение 64.* N-Алкокси-N-хлормочевины и N,N-диалкоксимочевины
В. Г. Штамбург, Р. Г. Костяновский, А. В. Цыганков, В. В. Штамбург, О. В. Шишкин, Р. И. Зубатюк, А. В. Мазепа, С. В. Кравченко
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Фосфорилсодержащие кислотные поданды как экстрагенты для извлечения f-элементов Сообщение 1. Синтез и сопоставление подандов, различающихся длиной и строением полиэфирной цепочки
А. М. Сафиулина, А. Г. Матвеева, Д. В. Иванец, Е. М. Кудрявцев, М. С. Григорьев, В. Е. Баулин, А. Ю. Цивадзе
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Неожиданное образование Р-илида при реакции азида замещенного 1,4-бензодиазепина с трициклогексилфосфином
Ю. Г. Гололобов, И. Ю. Краснова, С. В. Барабанов, И. В. Федянин, С. А. Андронати, В. И. Павловский
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Галогенпроизводные гепта(метоксикарбонил)циклогептатриена
Д. Н. Платонов, Г. П. Оконнишникова, А. А. Левина, Ю. В. Томилов
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Anionic Amidinourea–Metal(II) Tautomers: MN2O2 or MN4?
Masashi Hatanaka
Bull. Chem. Soc. Jpn., Vol: 88, No: 1 , published: 01 January 2015
Аценафтен-1,2-дииминовые комплексы европия: поиск редокс-изомеров
И. Л. Федюшкин, А. А. Скатова, Д. С. Ямбулатов, А. В. Черкасов, С. В. Демешко
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Новый тип карбеновых комплексов рутения с N-хелатирующим лигандом
Н. М. Щеглова, В. Д. Колесник, Р. В. Ашировa Е. А. Краснокутская
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Циклопалладиевый комплекс 1-ферроценилизохинолина
Л. А. Булыгина, Н. С. Хрущева, А. С. Перегудов, В. И. Соколов
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Исследование взаимодействия фрагментов коллагена с ионами кальция на основе квантово-химических расчетов структуры модельных комплексов
Р. М. Аминова, Л. Ф. Галиуллина, В. В. Клочков, А. В. Аганов
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Новый тип координации фосфора с аналогами карбенов. p(π)-Комплекс 3a,6a-диаза-1,4-дифосфапенталена с дихлоридом германия
А. Н. Корнев, В. В. Сущев, Н. В. Золотарева, А. В. Арапова, В. Е. Гальперин, А. В. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Теоретическое моделирование фотоуправляемого спин-кроссовера в фенантролиновых комплексах Fe(II)
Старикова А.А., Миняев Р.М., Стариков А.Г., Минкин В.И.
Докл. РАН, Vol: 460, No: 1 , published: 01 January 2015
Simultaneous Enhancement of Cs-Adsorption and Magnetic Properties of Prussian Blue by Thermal Partial Oxidation
Akira Takahashi, Hisashi Tanaka, Nobutsugu Minami, Masato Kurihara, Tohru Kawamoto
Bull. Chem. Soc. Jpn., Vol: 88, No: 1 , published: 01 January 2015
Синтез, структурные и спектральные исследования комплекса неодима на основе N-[бис(пиролидин-1-ил)фосфорил]-2,2,2-трихлороацетамида
Зновьяк, Е.А., Овчинников, В.А., Слива, Т.Ю., Мороз, О.В., Шишкина, С.В., Амирханов, В.М.
Доп. Нац. АН Украïни, Vol: 2015, No: 1 , published: 01 January 2015
Реакции синтеза и радикальной полимеризации N-алкил-N,N-диаллил-аминов и их производных
Бегиева М.Б., Паштова Л.Р., Хасанов В.В., Гринева Л.Г., Пахомов С.И., Лигидов М.Х.
Изв. вузов. Химия и хим. технол., Vol: 58, No: 1 , published: 01 January 2015
Синтез глицидиловых эфиров α-аминооксимов терпенового ряда и β-замещенных спиртов на их основе
Т. А. Шумилова, А. М. Агафонцев, А. В. Ткачев
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Нитрозамещенные бис(метил-ONN-азоксифуразанил)фуроксаны
О. А. Лукьянов, Г. В. Похвиснева, Т. В. Терникова
Изв. РАН. Сер. хим., Vol: 2015, No: 1 , published: 01 January 2015
Применение метода гигантского комбинационного рассеяния для детектирования водорастворимых производных фуллеренов C60 и их ковалентных конъюгатов с красителями
Полетаева Д.А., Хакина Е.А., Кукушкин В.И., Рыбкин А.Ю., Горячев Н.С., Белик А.Ю., Жиленков А.В., Трошин П.А., Котельникова Р.А., Котельников А.И.
Докл. РАН, Vol: 460, No: 1 , published: 01 January 2015
Side Substituent Dependence of Photophysical Properties of 9-Arylanthracene-Based π-Conjugates
Debabrata Jana, Binay K. Ghorai
Bull. Chem. Soc. Jpn., Vol: 88, No: 1 , published: 01 January 2015
The protonated and sodiated dimers of proline studied by IRMPD spectroscopy in the N–H and O–H stretching region and computational methods
Yasaman Jami Alahmadi, Ameneh Gholami and Travis D. Fridgen
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
A novel photo-responsive azobenzene-containing nanoring host for fullerene-guest facile encapsulation and release
Kun Yuan, Yi-Jun Guo and Xiang Zhao
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
Platinum–hydrogen vibrations and low energy electronic excitations of 13-atom Pt nanoclusters
Melanie Keppeler and Emil Roduner
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
Identification of hyperhalogens in Agn(BO2)m (n = 1–3, m = 1–2) clusters: anion photoelectron spectroscopy and density functional calculations
Xiang-Yu Kong, Hong-Guang Xu, Pratik Koirala, Wei-Jun Zheng, Anil K. Kandalam and Puru Jena
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: transcis photoisomerization in azobenzene
Le Yu, Chao Xu, Yibo Lei, Chaoyuan Zhu and Zhenyi Wen
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Excited-state hydrogen-bonding dynamics of camphorsulfonic acid doped polyaniline: a theoretical study
Yahong Zhang, Yuping Duan and Tongmin Wang
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Au–Au chemical bonding induced by UV irradiation of dinuclear gold(I) complexes: a computational study with experimental evidence
Camille Latouche, Yan-Ru Lin, Yeny Tobon, Eric Furet, Jean-Yves Saillard, Chen-Wei Liu and Abdou Boucekkine
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Covalent lanthanide(III) macrocyclic complexes: the bonding nature and optical properties of a promising single antenna molecule
Walter A. Rabanal-León, Dayán Páez-Hernández and Ramiro Arratia-Pérez
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study
Syed Tarique Moin and Thomas S. Hofer
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Encapsulation of diatomic molecules in fullerene C60: implications for their main properties
Grygoriy A. Dolgonos and Gilles H. Peslherbe
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Methyl rotors in flavoproteins
Jesús I. Martínez, Pablo J. Alonso, Inés García-Rubio and Milagros Medina
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Rotationally resolved water dimer spectra in atmospheric air and pure water vapour in the 188–258 GHz range
E. A. Serov, M. A. Koshelev, T. A. Odintsova, V. V. Parshin and M. Yu. Tretyakov
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
Electrochemical setup – a unique chance to simultaneously control orbital energies and vibrational properties of single-molecule junctions with unprecedented efficiency
Ioan Bâldea
Phys. Chem. Chem. Phys., Vol: 16, No: 47 , published: 21 December 2014
A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne
Javier Segarra-Martí and Pedro B. Coto
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
A perspective on chemistry in transient plasma from broadband rotational spectroscopy
Daniel P. Zaleski, Susanna L. Stephens and Nicholas R. Walker
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes
Arghya Dey, Sohidul Islam Mondal, Saumik Sen, Debashree Ghosh and G. Naresh Patwari
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
A comprehensive study of isomerization and protonation reactions in the photocycle of the photoactive yellow protein
Lili Wei, Hongjuan Wang, Xuebo Chen, Weihai Fang and Haobin Wang
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
Theoretical Study on the Relationship between the Geometric Change and the s–p Hybridization Formation of LiAln Clusters (n = 3–13)
Chiaki Ishibashi, Hidenori Matsuzawa
Bull. Chem. Soc. Jpn., Vol: 87, No: 12 , published: 01 December 2014
Теоретическое и экспериментальное исследование строения протонированных форм 3-пиридилзамещенных 5-амино-1H-1,2,4-триазолов
В. М. Чернышев, А. В. Aстахов, В. Б. Рыбаков, А. В. Чернышева, Е. В. Тарасова
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 December 2014
Внутримолекулярная стабилизация силиленового центра за счет донорно-акцепторного взаимодействия с валентно несвязанным атомом азота. Теоретическое рассмотрение
С. С. Рынин, С. Е. Боганов, С. С. Карлов, М. П. Егоров
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 December 2014
Синтез, структура и каталитическая активность новых комплексов алюминия на основе стерически затрудненных лигандов
К. В. Зайцев, Е. А. Кучук, Б. Н. Манкаев, А. В. Чураков, Г. С. Зайцева, Д. А. Леменовский, С. С. Карлов
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 December 2014
Модифицированный подход к синтезу серебряных комплексов карбенов Ардуэнго
Чон Тянь, Ваньли Не, Цяо Чень, Гуофен Сунь, М. В. Борзов
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 December 2014
Влияние геометрических параметров аниона замещенной малоновой кислоты на координационное окружение атомов CuII, связанных с 2,2´;6´,2″-терпиридином
Н. В. Гоголева, Е. Н. Зорина-Тихонова, М. А. Кискин, А. А. Сидоров, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 December 2014
Substitution-Controlled Excited State Processes in Heteroleptic Copper(I) Photosensitizers Used in Hydrogen Evolving Systems
Stefanie Tschierlei, Michael Karnahl, Nils Rockstroh, Henrik Junge, Matthias Beller, Stefan Lochbrunner
ChemPhysChem., Vol: 15, No: 17 , published: 01 December 2014
Almost Enclosed Buckyball Joints: Synthesis, Complex Formation, and Computational Simulations of Pentypticene-Extended Tribenzotriquinacene
Stefan Henne, Björn Bredenkötter, Mohammad Alaghemandi, Sareeya Bureekaew, Rochus Schmid, Dirk Volkmer
ChemPhysChem., Vol: 15, No: 17 , published: 01 December 2014
Колебательные спектры метановых гидратов
Гиричева Н.И., Ищенко А.А., Юсупов В.И., Баграташвили В.Н., Гиричев Г.В.
Изв. вузов. Химия и хим. технол., Vol: 57, No: 12 , published: 01 December 2014
Femtosecond Dynamics in the Lactim Tautomer of Phycocyanobilin: A Long-Wavelength Absorbing Model Compound for the Phytochrome Chromophore
Patrick Singer, Sonja Fey, Andreas H. Göller, Gudrun Hermann, Rolf Diller
ChemPhysChem., Vol: 15, No: 17 , published: 01 December 2014
Misleading Classification of Isomers and Stereoisomers in Organic Chemistry
Shinsaku Fujita
Bull. Chem. Soc. Jpn., Vol: 87, No: 12 , published: 01 December 2014
Photoisomerization and structural dynamics of two nitrosylruthenium complexes: a joint study by NMR and nonlinear IR spectroscopies
Jianru Wang, Fan Yang, Yan Zhao, Pengyun Yu, Xiaoyan Qiao, Jianping Wang and Hongfei Wang
Phys. Chem. Chem. Phys., Vol: 16, No: 43 , published: 21 November 2014
Single-molecule surface-enhanced Raman spectroscopy with nanowatt excitation
Brendan L. Darby, Pablo G. Etchegoin and Eric C. Le Ru
Phys. Chem. Chem. Phys., Vol: 16, No: 43 , published: 21 November 2014
o-Benzyne fragmentation and isomerization pathways: a CASPT2 study
Giovanni Ghigo, Andrea Maranzana and Glauco Tonachini
Phys. Chem. Chem. Phys., Vol: 16, No: 43 , published: 21 November 2014
Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding
Abhishek Shahi and Elangannan Arunan
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
The shape of D-glucosamine
Isabel Peña, Lucie Kolesniková, Carlos Cabezas, Celina Bermúdez, Matías Berdakin, Alcides Simão and José L. Alonso
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Why does the IR spectrum of hydroxide stretching vibration weaken with increase in hydration?
Masato Morita, Hirokazu Takahashi, Satoshi Yabushita and Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model
Arnaldo F. Silva, Wagner E. Richter, Helen G. C. Meneses and Roy E. Bruns
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach
Marie Humbert-Droz, Patric Oulevey, Latévi Max Lawson Daku, Sandra Luber, Hans Hagemann and Thomas Bürgi
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Barrierless tautomerization of Criegee intermediates via acid catalysis
Manoj Kumar, Daryle H. Busch, Bala Subramaniam and Ward H. Thompson
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Absolute configuration assignment of a chiral molecule in the gas phase using foil-induced Coulomb explosion imaging
Philipp Herwig, Kerstin Zawatzky, Dirk Schwalm, Manfred Grieser, Oded Heber, Brandon Jordon-Thaden, Claude Krantz, Oldřich Novotný, Roland Repnow, Volker Schurig, Zeev Vager, Andreas Wolf, Oliver Trapp, and Holger Kreckel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 5 , published: 10 November 2014
Electrochemical reduction of N,N′-thiobisphthalimide and N,N′-dithiobisphthalimide: ejection of diatomic sulfur through an autocatalytic mechanism
Emad M. Hamed, Kallum M. Koczkur and Abdelaziz Houmam
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Properties and reactivities of nonheme iron(IV)–oxo versus iron(V)–oxo: long-range electron transfer versus hydrogen atom abstraction
Baharan Karamzadeh, Devendra Singh, Wonwoo Nam, Devesh Kumar and Sam P. de Visser
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Interaction between the guanidinium cation and aromatic amino acids
Ana A. Rodríguez-Sanz, Enrique M. Cabaleiro-Lago and Jesús Rodríguez-Otero
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Predicting the properties of a new class of host–guest complexes: C60 fullerene and CB[9] cucurbituril
Eudes Fileti, Guilherme Colherinhas and Thaciana Malaspina
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
The effect of fluorine substitution in alcohol–amine complexes
Anne S. Hansen, Lin Du and Henrik G. Kjaergaard
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Gaussian analysis of Raman spectroscopy of acetic acid reveals a significant amount of monomers that effectively cooperate with hydrogen bonded linear chains
Jianping Wu
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Enhanced catalytic and SERS activities of CTAB stabilized interconnected osmium nanoclusters
Sivasankara Rao Ede, U. Nithiyanantham and Subrata Kundu
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
Синтез 11-метил-13-азабицикло[7.3.1]тридека-3,10-диена — макробицикла с углеродным остовом 9b-азафеналена — на основе комбинации аллилборирования и внутримолекулярного метатезиса
Н. Ю. Кузнецов, В. Н. Хрусталев, Т. В. Стрелкова, Ю. Н. Бубнов
Изв. РАН. Сер. хим., Vol: 2014, No: 11 , published: 01 November 2014
Активация связей M—H гидридов переходных металлов при образовании комплексов с кислотами и основаниями
О. А. Филиппов, И. Е. Голуб, Е. С. Осипова, В. А. Киркина, Е. И. Гуцул, Н. В. Белкова
Изв. РАН. Сер. хим., Vol: 2014, No: 11 , published: 01 November 2014
Несимметрично замещенные рутеноцены: синтез, структура и природа связи. Электронные эффекты заместителей в рутеноцене*
Д. В. Муратов, А. С. Романов, А. Р. Кудинов
Изв. РАН. Сер. хим., Vol: 2014, No: 11 , published: 01 November 2014
Промотируемое амином нуклеофильное присоединение трет-бутилгидроперекиси к 2,5-дифенилфосфацимантрену: разрыв связи кислород—кислород и новая перегруппировка с перемещением группы RO от кислорода к фосфору
В. И. Соколов, А. Ф. Смольяков, А. Г. Гинзбург
Изв. РАН. Сер. хим., Vol: 2014, No: 11 , published: 01 November 2014
Синтез, редокс-свойства и электронные характеристики комплексов {Cp*(dppe)FeC≡CC2R[Mo2Cp2(CO)4]}n+
В. А. Конева, Е. С. Тайц, М. Г. Езерницкая, Б. В. Локшин, В. В. Кривых
Изв. РАН. Сер. хим., Vol: 2014, No: 11 , published: 01 November 2014
Волоконно-оптическая регистрация спектров вторичного излучения молекулярных соединений
В. С. Горелик, А. О. Литвинова, М. Ф. Умаров
Кpатк. сообщ. по физ. ФИAН, Vol: 2014, No: 11 , published: 01 November 2014
Локальная спектроскопия комбинационного рассеяния света днк
В. С. Горелик, А. С. Крылов, В. П. Свербиль
Кpатк. сообщ. по физ. ФИAН, Vol: 2014, No: 11 , published: 01 November 2014
Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties
André Bessette, Mihaela Cibian, Francis Bélanger, Denis Désilets and Garry S. Hanan
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
SERS spectroscopic evidence for the integrity of surface-deposited self-assembled coordination cages
Marina Frank, Sebastian Funke, Hainer Wackerbarth and Guido H. Clever
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene
M. A. Martin-Drumel, O. Pirali, C. Falvo, P. Parneix, A. Gamboa, F. Calvo and Ph. Bréchignac
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy
Baptiste Schindler, Janhavi Joshi, Abdul-Rahman Allouche, Daniel Simon, Stéphane Chambert, Vincent Brites, Marie-Pierre Gaigeot and Isabelle Compagnon
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O)
Nguyen Xuan Truong, Marco Savoca, Dan J. Harding, André Fielicke and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Characterization of gas phase WC2+: a thermodynamically stable carbide dication
S. Sabor, A. Touimi Benjelloun, M. Mogren Al Mogren and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Aux (x = 6, 12)
G. Raggi and J. R. Soto
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
A face-sharing bi-icosahedral model for Al23
K. Koyasu and T. Tsukuda
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens
Julia Romanova, Vincent Liégeois and Benoît Champagne
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Are Re(I) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations
Gunasekaran Velmurugan, Balajangamanahalli K. Ramamoorthi and Ponnambalam Venuvanalingam
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis
Anjali Singh and Umesh V. Waghmare
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters
Ravindra Shinde and Alok Shukla
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
A uniform approach to the description of multicenter bonding
Dariusz W. Szczepanik, Marcin Andrzejak, Karol Dyduch, Emil Żak, Marcin Makowski, Grzegorz Mazur and Janusz Mrozek
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions
Petr Štěpánek and Petr Bouř
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes
Adélia A. J. Aquino, Itamar Borges, Reed Nieman, Andreas Köhn and Hans Lischka
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
The mechanism of N–Ag bonding determined tunability of surface-enhanced Raman scattering of pyridine on MAg (M = Cu, Ag, Au) diatomic clusters
Lei Chen, Yang Gao, Haoran Xu, Zhigang Wang, Zhengqiang Li and Rui-Qin Zhang
Phys. Chem. Chem. Phys., Vol: 16, No: 38 , published: 14 October 2014
Density functional studies on (NCH)n azagraphane: activated surface for organocatalysis
S. Marutheeswaran, Pattath D. Pancharatna and Musiri M. Balakrishnarajan
Phys. Chem. Chem. Phys., Vol: 16, No: 37 , published: 07 October 2014
Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes
Noelia B. Luque, Jon I. Mujika, Elixabete Rezabal, Jesus M. Ugalde and Xabier Lopez
Phys. Chem. Chem. Phys., Vol: 16, No: 37 , published: 07 October 2014
Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide
F. A. La Porta, J. Andrés, M. S. Li, J. R. Sambrano, J. A. Varela and E. Longo
Phys. Chem. Chem. Phys., Vol: 16, No: 37 , published: 07 October 2014
Boron and other Triel Lewis Acid Centers: From Hypovalency to Hypervalency
Sławomir J. Grabowski
ChemPhysChem., Vol: 15, No: 14 , published: 06 October 2014
Organic Superhalogens
Santanab Giri, Brandon Z. Child, Puru Jena
ChemPhysChem., Vol: 15, No: 14 , published: 06 October 2014
Theoretical Modeling of Low-Energy Electronic Absorption Bands in Reduced Cobaloximes
Anirban Bhattacharjee, Murielle Chavarot-Kerlidou, Jillian L. Dempsey, Harry B. Gray, Etsuko Fujita, James T. Muckerman, Marc Fontecave, Vincent Artero, Guilherme M. Arantes, Martin J. Field
ChemPhysChem., Vol: 15, No: 14 , published: 06 October 2014
Conformational Equilibria and Large-Amplitude Motions in Dimers of Carboxylic Acids: Rotational Spectrum of Acetic Acid–Difluoroacetic Acid
Qian Gou, Gang Feng, Luca Evangelisti, Walther Caminati
ChemPhysChem., Vol: 15, No: 14 , published: 06 October 2014
Синтез и свойства N-ферроценилалкилированных пирролов
К. Я. Жеребкер, А. Н. Родионов, М. М. Ильин, А. А. Корлюков, Д. Е. Архипов, Ю. А. Белоусов, А. А. Сименел
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Синтез N-ферроценилалкилированных производных пиразола
Е. Ю. Осипова, А. Н. Родионов, Д. Е. Архипов, М. М. Ильин, А. А. Сименел
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
17-Краун-5-эфир на основе 11-вершинного нидо-карборана
Д. С. Перекалин, К. А. Лысенко, А. Р. Кудинов
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Полиядерные комплексы краун-содержащих моностирилфенантролинов
Ю. В. Федоров, Н. Э. Шепель, О. Ю. Колосова, Е. Н. Гулакова, С. С. Киселев, И. А. Годовиков, А. С. Перегудов, О. А. Федорова
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Комплексы (тетраметилциклобутадиен)кобальта Сообщение 10.* Синтез ареновых комплексов [(C4Me4)Co(arene)]+ и механизм реакции обмена арена
Д. А. Логинов, Е. В. Муценек, З. А. Старикова , Е. А. Петровская, А. Р. Кудинов
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Комплексы иттрия и иттербия(III) с анса-связанным бис(амидинатным) лигандом, содержащим конформационно жесткий о-фениленовый мостик
А. О. Толпыгин, А. В. Черкасов, Г. К. Фукин, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Синтез и комплексообразующие свойства фосфорилсодержащих иминов 7-гидрокси-8-формилкумарина
Д. В. Алексанян, О. И. Артюшин, Г. К. Генкина, А. А. Васильев, Ю. В. Нелюбина, Н. Э. Шепель, З. С. Клеменкова, Л. В. Гумилева, В. А. Козлов
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Эффективные методы получения бромсодержащих экзо-нидо- и клозо-рутенакарборановых кластеров
Д. И. Дьячихин, И. Д. Гришин, А. В. Пискунов, И. А. Годовиков, А. Ю. Костюкович, А. Ф. Смольяков, Ф. М. Долгушин, И. Т. Чижевский, Д. Ф. Гришин
Изв. РАН. Сер. хим., Vol: 2014, No: 10 , published: 01 October 2014
Photofunctional Lanthanoid Complexes, Coordination Polymers, and Nanocrystals for Future Photonic Applications
Yasuchika Hasegawa
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
Ni-Catalyzed C–C Bond Formation with α,β-Unsaturated Carbonyl Compounds and Alkynes
Takuya Kurahashi
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
Spectroscopic and Molecular Dynamics Studies on Binding of Dimethylplatinum(II) Complex Drug to Human Serum Albumin
Reza Yousefi, Mohammad Mehdi Alavianmehr, Fatemeh Mokhtari, Fatemeh Keshavarz, Seyed Masoud Nabavizadeh, Mehdi Rashidi, Ali Akbar Moosavi-Movahedi
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
Syntheses of Geometrical Isomers for Comparison of Properties Caused by Steric and Electronic Effects in Carbonylruthenium(II) Complexes
Dai Oyama, Kazumi Yuzuriya, Ryutaro Naoi, Takashi Hamada, Tsugiko Takase
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
Photoisomerization and Single Bond Rotation in trans-1,2-Di(2-naphthyl)ethene-Cored Dendrimers
Satoshi Nakazato, Tatsuo Arai
Bull. Chem. Soc. Jpn., Vol: 87, No: 10 , published: 01 October 2014
The seeming lack of CFHO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution
R. A. Cormanich, R. Rittner, M. P. Freitas and M. Bühl
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole
Pradeep R. Varadwaj, Arpita Varadwaj and Bih-Yaw Jin
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy
Luuk J. G. W. van Wilderen, Daniela Kern-Michler, Henrike M. Müller-Werkmeister and Jens Bredenbeck
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Ultrafast ZE photoisomerisation of structurally modified furylfulgides
Falk Renth, Ron Siewertsen, Frank Strübe, Jochen Mattay and Friedrich Temps
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2)
Luis Miguel Azofra, Ibon Alkorta and Steve Scheiner
Phys. Chem. Chem. Phys., Vol: 16, No: 35 , published: 21 September 2014
Photo-stability of peptide-bond aggregates: N-methylformamide dimers
Rachel Crespo-Otero, Artur Mardykov, Elsa Sanchez-Garcia, Wolfram Sander and Mario Barbatti
Phys. Chem. Chem. Phys., Vol: 16, No: 35 , published: 21 September 2014
Mechanism of the S1 excited state internal conversion in vitamin B12
Piotr Lodowski, Maria Jaworska, Tadeusz Andruniów, Brady D. Garabato and Pawel M. Kozlowski
Phys. Chem. Chem. Phys., Vol: 16, No: 35 , published: 21 September 2014
Theoretical Study on Experimentally Detected Sc2S@C84
Chong Zhao, Dan Lei, Li-Hua Gan, Zhu-Xia Zhang, Chun-Ru Wang
ChemPhysChem., Vol: 15, No: 13 , published: 15 September 2014
Model Study of the Photochemical Rearrangement Pathways of 1,2,4-Oxadiazole
Ming-Der Su
ChemPhysChem., Vol: 15, No: 13 , published: 15 September 2014
Electronically tunable anion−π interactions in pyrylium complexes: experimental and theoretical studies
Antonio Franconetti, Lidia Contreras-Bernal, Sorel Jatunov, Manuel Gómez-Guillén, Manuel Angulo, Rafael Prado-Gotor and Francisca Cabrera-Escribano
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 September 2014
Ab initio X10+ ground state potential curves of PbRG dimers (RG = He, Ne, Ar) including spin–orbit effects. Simulation of diffusion coefficients
Vladimir Sladek, Lukáš Bučinský, Ján Matuška, Michal Ilčin, Vladimír Lukeš and Viliam Laurinc
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 September 2014
On the existence and characteristics of π-beryllium bonds
Estefanía Fernández Villanueva, Otilia Mó and Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Bonding and spectroscopic properties of complexes of SO2–O2 and SO2–N2 and its atmospheric consequences
Samiyara Begum and Ranga Subramanian
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Pursuit of quantum monodromy in the far-infrared and mid-infrared spectra of NCNCS using synchrotron radiation
Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia, Dennis W. Tokaryk, Stephen C. Ross and Brant E. Billinghurst
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Two-color delay dependent IR probing of torsional isomerization in a [AgL1L2]+ complex
Johannes Lang, Maximilian Gaffga, Fabian Menges and Gereon Niedner-Schatteburg
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes and evaluate infrared intensities
Marcus V. P. dos Santos, Yaicel G. Proenza and Ricardo L. Longo
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Direct observation of the cyclic dimer in liquid acetic acid by probing the C=O vibration with ultrafast coherent Raman spectroscopy
Matthias Lütgens, Frank Friedriszik and Stefan Lochbrunner
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Пространственное строение 2-(2´-гидроксифенил)-4-метилхроманов и некоторые особенности внутримолекулярной водородной связи
Д. В. Бердышев, Н. Н. Баланева, В. П. Глазунов, В. Л. Новиков
Изв. РАН. Сер. хим., Vol: 2014, No: 9 , published: 01 September 2014
Квантово-химические исследования пиримидин-4-онов Сообщение 4*. Электронное строение и реакционная способность замещенных 2-оксо(тиоксо)тиено[2,3-d]пиримидин-4-онов. Механизм ипсо-замещения метильной группы на нитрогруппу
М. Х. Мамарахмонов, Л. И. Беленький, Н. Д. Чувылкин, М. А. Аширматов, Б. Ж. Элмурадов, И. Ортиков,а А. Кодиров, Х. М. Шахидоятов
Изв. РАН. Сер. хим., Vol: 2014, No: 9 , published: 01 September 2014
Aziridine Formation with Retention of Configuration from a Pentacoordinated 1,2-Thiazetidine Bearing Two Chiral Centers at the 3- and 4-Positions
Yuya Daicho, Yuki Watanabe, Naokazu Kano, Mariko Yukimoto, Mao Minoura, Takayuki Kawashima
Bull. Chem. Soc. Jpn., Vol: 87, No: 9 , published: 01 September 2014
Фармакологически активные соли и ионные жидкости на основе 2-гидроксиэтиламинов, арилхалькогенилуксусных кислот и эссенциальных металлов
А. Н. Мирскова, С. Н. Адамович, Р. Г. Мирсков, М. Г. Воронков
Изв. РАН. Сер. хим., Vol: 2014, No: 9 , published: 01 September 2014
Структурно-фазовая характеристика боросиликатного покрытия
Ястребинский Р.Н., Куприева О.В., Черкашина Н.И.
Изв. вузов. Химия и хим. технол., Vol: 57, No: 9 , published: 01 September 2014
Ассоциация сульфопроизводных фталоцианина Co(II) и Cu(II) в присутствии креатинина
Воронина А.А., Вашурин А.С., Литова Н.А., Шепелев М.В., Пуховская С.Г.
Изв. вузов. Химия и хим. технол., Vol: 57, No: 9 , published: 01 September 2014
Координационные взаимодействия системы глюкозамина гидрохлорид - глюкозамин с ионами d-металлов
Смирнов В.Ф., Комова Е.П., Скоробогатова Е.В., Арбатский А.П.
Изв. вузов. Химия и хим. технол., Vol: 57, No: 9 , published: 01 September 2014
Structural and spectroscopic characterization of E- and Z-isomers of azobenzene
Luís Duarte, Rui Fausto and Igor Reva
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Is HO3 multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion
A. J. C. Varandas
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Strong enhancement of parity violation effects in chiral uranium compounds
Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
A model study on the photochemical isomerization of isothiazoles and thiazoles
Ming-Der Su
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Structure of saligenin: microwave, UV and IR spectroscopy studies in a supersonic jet combined with quantum chemistry calculations
Sumit Kumar, Santosh K. Singh, Camilla Calabrese, Assimo Maris, Sonia Melandri and Aloke Das
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Significant evidence of CO and CC long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!
Pradeep R. Varadwaj, Arpita Varadwaj and Bih-Yaw Jin
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Evaluating the cation binding strength and selectivity of calix[4]pyrroles: a computational and ESI-MS/MS study
Chinthapalli Dinesh Kumar, Bhaskar Sharma, Yarasi Soujanya, Vadla Naresh Chary, Santhosh Reddy Patpi, Srinivas Kantevari, Garikapati Narahari Sastry and Sripadi Prabhakar
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
The effect of substituted 1,2,4-triazole moiety on the emission, phosphorescent properties of the blue emitting heteroleptic iridium(III) complexes and the OLED performance: a theoretical study
Ruby Srivastava and Laxmikanth Rao Joshi
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Mimicking anesthetic–receptor interactions in jets: the propofol–isopropanol cluster
Iker León, Imanol Usabiaga, Judith Millán, Emilio J. Cocinero, Alberto Lesarri and José A. Fernández
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
Probing Protonation Sites of Isolated Flavins Using IR Spectroscopy: From Lumichrome to the Cofactor Flavin Mononucleotide
Judith Langer, Alan Günther, Sophie Seidenbecher, Giel Berden, Jos Oomens, Otto Dopfer
ChemPhysChem., Vol: 15, No: 12 , published: 25 August 2014
Excited-state properties of fluorenones: influence of substituents, solvent and macrocyclic encapsulation
Indrajit Ghosh, Arindam Mukhopadhyay, Apurba Lal Koner, Subhas Samanta, Werner M. Nau and Jarugu Narasimha Moorthy
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
Quantum chemical and matrix-IR characterization of CH3CN–BCl3: a complex with two distinct minima along the B–N bond potential
John P. Wrass, Daniel Sadowsky, Kaitlin M. Bloomgren, Christopher J. Cramer and James A. Phillips
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
A computational study on the complexation of Np(V) with N,N,N′,N′-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs
Jinghui Zeng, Xia Yang, Jiali Liao, Ning Liu, Yuanyou Yang, Zhifang Chai and Dongqi Wang
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
The calculation of 29Si NMR chemical shifts of tetracoordinated silicon compounds in the gas phase and in solution
Cong Zhang, Pascal Patschinski, David S. Stephenson, Robin Panisch, Josef Heinrich Wender, Max C. Holthausen and Hendrik Zipse
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
A new exchange–correlation functional free of delocalization and static correlation errors
Yu Liu and Jianzhong Wu
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10
Dominik Oschetzki and Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
The role of the low-lying dark nπ* states in the photophysics of pyrazine: a quantum dynamics study
Matthieu Sala, Benjamin Lasorne, Fabien Gatti and Stéphane Guérin
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Left or right cholesterics? A matter of helix handedness and curliness
Elisa Frezza, Alberta Ferrarini, Hima Bindu Kolli, Achille Giacometti and Giorgio Cinacchi
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Is the contribution of cis and trans protonated 5-methylcytosine-SO3 isomers equal in the conversion to thymine-SO3 under bisulfite conditions? A theoretical perspective
Lingxia Jin, Lu Wang, Caiying Zhang, Wenliang Wang, Suotian Min and Daodao Hu
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Dynamics of photodissociation of XeF2 in organic solvents
Greg T. Dunning, Thomas J. Preston, Andrew J. Orr-Ewing, Stuart J. Greaves, Gregory M. Greetham, Ian P. Clark and Michael Towrie
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Alcohol dimers – how much diagonal OH anharmonicity?
Franz Kollipost, Kim Papendorf, Yu-Fang Lee, Yuan-Pern Lee and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
How does the long G·G* Watson–Crick DNA base mispair comprising keto and enol tautomers of the guanine tautomerise? The results of a QM/QTAIM investigation<
Ol'ha O. Brovarets' and Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Alkali metal cation binding affinities of cytosine in the gas phase: revisited
Bo Yang and M. T. Rodgers
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Experimental and theoretical study of enol–keto prototropic tautomerism and photophysics of azomethine–BODIPY dyads
Zhong-Hua Pan, Jing-Wei Zhou and Geng-Geng Luo
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Синтез, строение и спектральные исследования комплексов цинка и кадмия с азометиновыми производными 2-тозиламинобензальдегида и аминохинолинов
А. С. Бурлов, В. В. Чесноков, В. Г. Власенко, Д. А. Гарновский, Е. И. Мальцев, А. В. Дмитриев, Д. А. Лыпенко, Г. С. Бородкин, Ю. В. Ревинский
Изв. РАН. Сер. хим., Vol: 2014, No: 8 , published: 12 August 2014
Синтез, строение, фото- и электролюминесцентные исследования бис[2-(N-тозиламино)бензилиден-4´-диметиламинофениламинато]цинка
А. С. Бурлов, Е. И. Мальцев, В. Г. Власенко, А. В. Дмитриев, Д. А. Лыпенко, Д. А. Гарновский, А. И. Ураев, Г. С. Бородкин, А. В. Метелица
Изв. РАН. Сер. хим., Vol: 2014, No: 8 , published: 12 August 2014
Фазовые равновесия и структурно-фазовые превращения в системе фуразано[3,4-e]тетразин-4,6-диоксид—2,4-динитро-2,4-диазапентан
А. С. Жарков, П. И. Калмыков, Ю. Н. Бурцев, Н. П. Кузнецова, И. А. Мержанов, Н. В. Чуканов, В. В. Захаров, Г. В. Романенко, К. А. Сидоров, В. Е. Зарко
Изв. РАН. Сер. хим., Vol: 2014, No: 8 , published: 12 August 2014
Молекулярные роторы на основе стириловых красителей. Вязкостная зависимость внутреннего вращения фрагментов в молекулах
В. В. Волчков, М. Н. Химич, Л. Д. Ужинова, Б. М. Ужинов , М. Я. Мельников, С. П. Громов,а,б А. И. Ведерников, С. К. Сазонов, М. В. Алфимов
Изв. РАН. Сер. хим., Vol: 2014, No: 8 , published: 12 August 2014
A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution
Xugeng Guo, Yuan Zhao and Zexing Cao
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
The solvatochromic, spectral, and geometrical properties of nifenazone: a DFT/TD-DFT and experimental study
Abdulilah Dawoud Bani-Yaseen and Mona Al-Balawi
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
Vibrational characteristics of graphene sheets elucidated using an elastic network model
Min Hyeok Kim, Daejoong Kim, Jae Boong Choi and Moon Ki Kim
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
Screening Nitrogen-Rich Bases and Oxygen-Rich Acids by Theoretical Calculations for Forming Highly Stable Salts
Xueli Zhang, Xuedong Gong
ChemPhysChem., Vol: 15, No: 11 , published: 04 August 2014
Conical Intersections and Low-Lying Electronic States of Tetrafluoroethylene
J. Wayne Mullinax, Alexander Yu Sokolov, Henry F. Schaefer III
ChemPhysChem., Vol: 15, No: 11 , published: 04 August 2014
Studying the Glycan Moiety of RNase B by Means of Raman and Raman Optical Activity
Carl Mensch, Robert Pendrill, Göran Widmalm, Christian Johannessen
ChemPhysChem., Vol: 15, No: 11 , published: 04 August 2014
Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study
Mehdi D. Esrafili, Fariba Mohammadian-Sabet
Bull. Chem. Soc. Jpn., Vol: 87, No: 8 , published: 01 August 2014
Photophysical Properties of a Copper(I) Complex Bearing 4,4′-Dimethoxy-2,2′-bipyridine and 1,3-Bis(diphenylphosphino)propane
Michihiro Nishikawa, Taro Tsubomura
Bull. Chem. Soc. Jpn., Vol: 87, No: 8 , published: 01 August 2014
Effect of the Electron Density of the Heme Fe Atom on the Fe–Histidine Coordination Bond in Deoxy Myoglobin
Ryu Nishimura, Tomokazu Shibata, Hulin Tai, Izumi Ishigami, Sachiko Yanagisawa, Takashi Ogura, Saburo Neya, Akihiro Suzuki, Yasuhiko Yamamoto
Bull. Chem. Soc. Jpn., Vol: 87, No: 8 , published: 01 August 2014
Exploring the structure–aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT
M. Alonso, P. Geerlings and F . De Proft
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations
Tulika Gupta, Thayalan Rajeshkumar and Gopalan Rajaraman
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
ortho-Hydroxylation of aromatic acids by a non-heme FeV[double bond, length as m-dash]O species: how important is the ligand design?
Azaj Ansari and Gopalan Rajaraman
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Ligand field density functional theory for the prediction of future domestic lighting
Harry Ramanantoanina, Werner Urland, Amador García-Fuente, Fanica Cimpoesu and Claude Daul
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Experimental and theoretical investigations of the self-association of oxaliplatin
Predrag V. Petrović, Stefan Grimme, Snežana D. Zarić, Michel Pfeffer and Jean-Pierre Djukic
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
A 5-(difluorenyl)-1,10-phenanthroline-based Ru(II) complex as a coating agent for potential multifunctional gold nanoparticles
Juliette Moreau, François Lux, Mickaël Four, Joanna Olesiak-Banska, Katarzyna Matczyszyn, Pascal Perriat, Céline Frochot, Philippe Arnoux, Olivier Tillement, Marek Samoc, Glauco Ponterini, Stéphane Roux and Gilles Lemercier
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
Tobias Schmidt, Eli Kraisler, Leeor Kronik and Stephan Kümmel
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Modelling excited states of weakly bound complexes with density functional theory
Edward A. Briggs and Nicholas A. Besley
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE
Christian Wiebeler, Christina A. Bader, Cedrik Meier and Stefan Schumacher
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Francesc Malet, André Mirtschink, Klaas J. H. Giesbertz, Lucas O. Wagner and Paola Gori-Giorgi
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential
Tobias Schwabe
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems
Aristides D. Zdetsis, Michael M. Sigalas and Emmanuel N. Koukaras
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Structure of the Pb2+–deprotonated dGMP complex in the gas phase: a combined MS-MS/IRMPD spectroscopy/ion mobility study
Jean-Yves Salpin, Luke MacAleese, Fabien Chirot and Philippe Dugourd
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
IRMPD spectroscopy of metalated flavins: structure and bonding of Mq+–lumichrome complexes (Mq+ = Li+–Cs+, Ag+, Mg2+)
Alan Günther, Pablo Nieto, Giel Berden, Jos Oomens and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Computational study of structural properties of lithium cation complexes with carbamate-modified disiloxanes
Steffen Jeschke, Hans-Dieter Wiemhöfer and Christian Mück-Lichtenfeld
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative
Benedetta Carlotti, Enrico Benassi, Anna Spalletti, Cosimo G. Fortuna, Fausto Elisei and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Intermolecular vibrational energy transfers in liquids and solids
Hailong Chen, Xiewen Wen, Xunmin Guo and Junrong Zheng
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Structure–properties relationship of carbazole and fluorene hybrid trimers: experimental and theoretical approaches
Ausra Tomkeviciene, Juozas V. Grazulevicius, Dmytro Volyniuk, Vygintas Jankauskas and Gjergji Sini
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Hydrogen-bonding in the pyrimidineNH3 van der Waals complex: experiment and theory
M. P. Gosling and M. C. R. Cockett
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Reductive activation and structural rearrangement in superoxide reductase: a combined infrared spectroscopic and computational study
M. Horch, A. F. Pinto, T. Utesch, M. A. Mroginski, C. V. Romão, M. Teixeira, P. Hildebrandt and I. Zebger
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory
Umberto Terranova and Nora H. de Leeuw
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Specific rotation of monosaccharides: a global property bringing local information
Bruno A. França and Clarissa O. da Silva
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Time-resolved fluorescence spectroscopy study of excited state dynamics of alkyl- and benzo-substituted triphyrin(2.1.1)
Yusuke Iima, Daiki Kuzuhara, Zhao-Li Xue, Seiji Akimoto, Hiroko Yamada and Keisuke Tominaga
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
A study on the versatility of metallacycles in host–guest chemistry: Interactions in halide-centered hexanuclear copper(II) pyrazolate complexes
Miguel Ponce-Vargas and Alvaro Muñoz-Castro
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Complexes formed between DNA and poly(amido amine) dendrimers of different generations – modelling DNA wrapping and penetration
Khawla Qamhieh, Tommy Nylander, Camilla F. Black, George S. Attard, Rita S. Dias and Marie-Louise Ainalem
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Interactions between alkanes and aromatic molecules: a rotational study of pyridine–methane
Qian Gou, Lorenzo Spada, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero and Walther Caminati
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
High energy conformers of M+(APE)(H2O)0–1Ar0–1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy
V. Brites, A. L. Nicely, N. Sieffert, M.-P. Gaigeot and J. M. Lisy
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Non-linear infrared spectroscopy of the water bending mode: direct experimental evidence of hydration shell reorganization?
Lev Chuntonov, Revati Kumar and Daniel G. Kuroda
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Isolation of the CH3˙ rotor in a thermally stable inert matrix: first characterization of the gradual transition from classical to quantum behaviour at low temperatures
G. Buscarino, A. Alessi, S. Agnello, B. Boizot, F. M. Gelardi and R. Boscaino
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He
Yulia Kalugina, François Lique and Sarantos Marinakis
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Комплексы лантаноидов со спин-меченым пиразолилхинолином
Е. В. Третьяков, С. В. Фокин, Е. М. Зуева, А. О. Ткачева, Г. В. Романенко, А. С. Богомяков,а С. В. Ларионов, С. А. Попов, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Тиакаликс[4]аренсодержащие M2Ln2-комплексы (M = MnII, CoII; Ln = EuIII, PrIII): синтез, структура и магнитные свойства
С. М. Алдошин, Н. А. Санина, С. Е. Соловьева, И. С. Антипин, A. И. Дмитриев, Р. Б. Моргунов, Д. В. Корчагин, Г. В. Шилов, А. Н. Утенышев, К. В. Боженко
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Аддукты ацетилацетонатов лантанидов с 2-(2-пиридил)-5-фенил-7,8-бензо-6,5-дигидро-1,3,6-триазаиндолизином: строение и фотолюминесценция
А. Н. Гусев, В. Ф. Шульгин, В. Линерт, М. Хасегава, Г. Г. Александров, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Механохимический синтез феноксииминных комплексов циркония и гафния состава L2МCl2 (L = N-(3,5-ди-трет-бутилсалицилиден)- 2,3,5,6-тетрафторанилинат-анион) и их каталитические свойства в реакции полимеризации этилена
В. Д. Махаев, Л. А. Петрова, Н. М. Бравая, Е. Е. Файнгольд, Е. В. Мухина, А. Н. Панин, С. Ч. Гагиева, В. А. Тускаев, Б. М. Булычев
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Октаэдрические кластеры рения в мезопористом MIL-101: люминесцентные и сорбционные свойства
А. М. Чеплакова, К. А. Коваленко, М. А. Шестопалов, К. А. Брылев, В. П. Федин
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Особенности гетероциклизации (Е)-3-(2-этоксифенил)-1-фенилпроп-2-ен-1-она с аминоазолами
И. Г. Овчинникова, М. С. Валова, Е. Г. Маточкина, М. И. Кодесс, А. А. Тумашов, П. А. Слепухин, О. В. Федорова, Г. Л. Русинов, В. Н. Чарушин
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Синтез и EZ-изомерия 4-(4-диметиламинофенилиминов) 3-диалкиламино-2,5,6,7,8-пентафтор-1,4-нафтохинонов
Л. В. Эктова, И. П. Чуйков, А. Д. Бухтоярова, И. В. Береговая
Изв. РАН. Сер. хим., Vol: 2014, No: 7 , published: 12 July 2014
Halogen bonding of electrophilic bromocarbons with pseudohalide anions
Sergiy V. Rosokha, Charlotte L. Stern, Alan Swartz and Rory Stewart
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 July 2014
Effect of pH on the chemical modification of quercetin and structurally related flavonoids characterized by optical (UV-visible and Raman) spectroscopy
Z. Jurasekova, C. Domingo, J. V. Garcia-Ramos and S. Sanchez-Cortes
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 July 2014
Diastereomeric preference of a triply axial chiral binaphthyl based molecule: a concentration dependent study by chiroptical spectroscopies
Zahra Dezhahang, Mohammad Reza Poopari, Florencio Eloy Hernández, Carlos Diaz and Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 July 2014
Rotational Doppler velocimetry to probe the angular velocity of spinning microparticles
D. B. Phillips, M. P. Lee, F. C. Speirits, S. M. Barnett, S. H. Simpson, M. P. J. Lavery, M. J. Padgett, and G. M. Gibson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 1 , published: 01 July 2014
Optical and electrochemical properties of ethynylaniline derivatives of phenothiazine, phenothiazine-5-oxide and phenothiazine-5,5-dioxide
Kim D. Thériault and Todd C. Sutherland
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Oxygen-evolving complex of photosystem II: correlating structure with spectroscopy
Ravi Pokhrel and Gary W. Brudvig
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study
Thomas Lohmiller, Vera Krewald, Montserrat Pérez Navarro, Marius Retegan, Leonid Rapatskiy, Marc M. Nowaczyk, Alain Boussac, Frank Neese, Wolfgang Lubitz, Dimitrios A. Pantazis and Nicholas Cox
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity
Wael A. A. Arafa, Markus D. Kärkäs, Bao-Lin Lee, Torbjörn Åkermark, Rong-Zhen Liao, Hans-Martin Berends, Johannes Messinger, Per E. M. Siegbahn and Björn Åkermark
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Water oxidation by manganese oxides formed from tetranuclear precursor complexes: the influence of phosphate on structure and activity
Denys Shevchenko, Magnus F. Anderlund, Stenbjörn Styring, Holger Dau, Ivelina Zaharieva and Anders Thapper
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Competition between weak hydrogen bonds: C–HCl is preferred to C–HF in CH2ClF–H2CO, as revealed by rotational spectroscopy
Gang Feng, Qian Gou, Luca Evangelisti, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero and Walther Caminati
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Effects of hydrogen bonding interactions on the redox potential and molecular vibrations of plastoquinone as studied using density functional theory calculations
Ryota Ashizawa and Takumi Noguchi
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues
Hisham M. Dokainish, Bogdan F. Ion and James W. Gauld
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Characterizing the B—P Stretching Vibration in Phosphorus-Substituted Phosphine Boranes
Dana N. Reinemann, Gregory S. Tschumper, Nathan I. Hammer
ChemPhysChem., Vol: 15, No: 9 , published: 23 June 2014
A combined computational and experimental study of the [Co(bpy)3]2+/3+ complexes as one-electron outer-sphere redox couples in dye-sensitized solar cell electrolyte media
Narges Yaghoobi Nia, Pooria Farahani, Hassan Sabzyan, Mahmoud Zendehdel and Mohsen Oftadeh
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
Interaction in the indoleimidazole heterodimer: structure, Franck–Condon analysis and energy decomposition
J. Grant Hill and Aloke Das
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
A study on the photophysics of 9-amino-10-cyanoanthracene: probing its dual absorption and emission behavior
Sharmistha Dutta Choudhury, Sukumaran Muralidharan and Haridas Pal
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
Identifying sp–sp2 carbon materials by Raman and infrared spectroscopies
Jinying Wang, Shuqing Zhang, Jingyuan Zhou, Rong Liu, Ran Du, Hua Xu, Zhongfan Liu, Jin Zhang and Zhirong Liu
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
Femtosecond spectroscopy reveals huge differences in the photoisomerisation dynamics between azobenzenes linked to polymers and azobenzenes in solution
Julia Bahrenburg, Falk Renth, Friedrich Temps, Felix Plamper and Walter Richtering
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
The aromatic character of thienopyrrole-modified 20π-electron porphyrinoids
Rashid R. Valiev, Heike Fliegl and Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy
Branka Kovač, Ivan Ljubić, Antti Kivimäki, Marcello Coreno and Igor Novak
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Flexible bonding between copper and nitric oxide: infrared photodissociation spectroscopy of copper nitrosyl cation complexes: [Cu(NO)n]+ (n = 1–5)
Lichen Wang, Guanjun Wang, Hui Qu, Zhen Hua Li and Mingfei Zhou
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br)
Sean A. C. McDowell and Jerelle A. Joseph
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Excited states of protonated DNA/RNA bases
Matias Berdakin, Géraldine Féraud, Claude Dedonder-Lardeux, Christophe Jouvet and Gustavo A. Pino
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
A conformation-selective IR-UV study of the dipeptides Ac-Phe-Ser-NH2 and Ac-Phe-Cys-NH2: probing the SHO and OHO hydrogen bond interactions
Bin Yan, Sander Jaeqx, Wim J. van der Zande and Anouk M. Rijs
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
The non-covalent nature of the molecular structure of the benzene molecule
Thiago Messias Cardozo, Felipe Fantuzzi and Marco Antonio Chaer Nascimento
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Rate constants for collisional quenching of NO (A2Σ+, v = 0) by He, Ne, Ar, Kr, and Xe, and infrared emission accompanying rare gas and impurity quenching
Julian Few and Gus Hancock
Phys. Chem. Chem. Phys., Vol: 16, No: 22 , published: 14 June 2014
Advanced magnetic resonance strategies for the elucidation of nanostructured soft matter
R. Graf, M. R. Hansen, D. Hinderberger, K. Muennemann, H. W. Spiess
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: experiment and theory on 2-butanol
Federico Palazzetti, Glauciete S. Maciel, Keita Kanda, Masaaki Nakamura, Dock-Chil Che, Toshio Kasai, Vincenzo Aquilanti
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations
Adela Nano, Pascal Retailleau, Jerry P. Hagon, Anthony Harriman, Raymond Ziessel
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Structural and dynamical characteristics of trehalose and sucrose matrices at different hydration levels as probed by FTIR and high-field EPR
M. Malferrari, A. Nalepa, G. Venturoli, F. Francia, W. Lubitz, K. Möbius, A. Savitsky
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
The Raman spectrum of isolated water clusters
Katharina E. Otto, Zhifeng Xue, Philipp Zielke, Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Local silico-aluminophosphate interfaces within phosphated H-ZSM-5 zeolites
Hendrik E. van der Bij, Bert M. Weckhuysen
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Teresa Fornaro, Malgorzata Biczysko, Susanna Monti,  Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Measuring the Brønsted acid strength of zeolites – does it correlate with the O–H frequency shift probed by a weak base?
Carlos O. Arean, Montserrat R. Delgado, Petr Nachtigall, Ho Viet Thang, Miroslav Rubeš, Roman Bulánek, Pavla Chlubná-Eliášová
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Cyclotriphosphazene appended porphyrins and fulleropyrrolidine complexes as supramolecular multiple photosynthetic reaction centers: steady and excited states photophysical investigation
Vishnu Sukumaran Nair, Yogita Pareek, Venugopal Karunakaran, Mangalampalli Ravikanth, Ayyappanpillai Ajayaghosh
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Intramolecular Interactions of Trityl Groups
Jacek Ściebura, Agnieszka Janiak, Agata Stasiowska, Jakub Grajewski, Krystyna Gawrońska,  Urszula Rychlewska,  Jacek Gawroński
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
Electronic Structure of N2P2 Four-Membered Rings
Daniel Escudero, Antonio Frontera,  Rainer Streubel
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study
Hiroto Tachikawa
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
Framework Stability and Brønsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study
Haichao Li, Danhong Zhou, Dongxu Tian, Chuan Shi, Ulrich Müller, Mathias Feyen, Bilge Yilmaz, Hermann Gies, Feng-Shou Xiao, Dirk De Vos,  Toshiyuki Yokoi,  Takashi Tatsumi,  Xinhe Bao, Weiping Zhang
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
Эффекты сопряжения в молекуле пара-нитроанилина и его структурная нежесткость
И. В. Ананьев, К. А. Лысенко
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез 4-оксотиазолидин-2,5-диилиденов, содержащих тиоамидную группу, на основе дитиомалонамидов
К. Л. Обыденнов, Н. А. Головко, М. Ф. Костерина, Т. А. Поспелова, П. А. Слепухин, Ю. Ю. Моржерин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез 6H,7H-пиридо[2,1-a]изохинолиниевых цвиттер-ионов из 6-нитро-2-полифторалкилхромонов и 1,3,3-триметил-3,4-дигидроизохинолинов
В. Я. Сосновских, Б. И. Усачев, Т. С. Вшивкова, Ю. В. Шкляев
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез и строение 2-(4´(3H)-хиназолинон-2´-ил)-1,3-трополона
Ю. А. Саяпин, Е. А. Гусаков, А. А. Колодина, В. Н. Комиссаров, И. В. Дороган, В. В. Ткачев, Г. В. Шилов, Э. В. Носова, С. М. Алдошин, В. Н. Чарушин, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез и внутримолекулярные превращения замещенных 2-метил-11-нитро-5,6-дигидро-2Н-2,6-метанобензо[g][1,3,5] оксадиазоцин-4(3Н)-онов в зависимости от среды
В. Ф. Седова, В. П. Кривопалов, Ю. В. Гатилов, О. П. Шкурко
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез и строение 6-арил-6,7-дигидро-2-имидазо[5,1-c][1,2,4]триазол-3,5-дионов
А. Н. Комогорцев, Б. В. Личицкий, К. С. Крылов, И. В. Федянин, А. А. Дудинов, М. М. Краюшкин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Aromatic Selenoic, Selenothioic, and Diselenoic Acid Salts: Isolation, Characterization, and 77Se NMR Spectra, Together with Theoretical Elucidation
Toshiaki Murai, Daisuke Nishi, Satoko Hayashi, Waro Nakanishi
Bull. Chem. Soc. Jpn., Vol: 87, No: 6 , published: 01 June 2014
Квантово-химическое моделирование влияния природы лиганда «μ-SCN»-типа на редокс-свойства нитрозильных комплексов железа
Н. С. Емельянова, Н. А. Санина, Е. В. Князькина, А. Г. Кривенко, Р. А. Манжос, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Механизм передачи кислорода от комплексов ванадия(V) с лигандами О22– и О32
А. А. Марков, Г. Ф. Шарифуллина, С. П. Долин, Н. И. Моисеева, А. Е. Гехман, И. И. Моисеев
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Квантово-химическое исследование сульфирования пиррола пиридинсульфотриоксидом
Л. И. Беленький, И. Д. Нестеров, Н. Д. Чувылкин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Структура и магнитные свойства новых трехъядерных комплексов CoII, NiII и CuII c анионами триметилуксусной и 1,1-циклогександиуксусной кислот
Н. В. Гоголева, Е. Н. Зорина-Тихонова, Н. Н. Ефимов, Е. А. Уголкова, А. С. Богомяков, С. В. Колотилов, М. А. Кискин, Г. Г. Александров, В. В. Минин, А. А. Сидоров, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез, структура и электропроводность солей бис(этилендитио)тетратиафульвалена (BEDT-TTF) и бис(метилендитио)тетратиафульвалена (BMDT-TTF) с 8,8´-дихлор-3,3´-бис(1,2-дикарболлид)кобальтом
О. Н. Кажева, А. В. Кравченко, Г. Г. Александров, И. Б. Сиваев, В. И. Брегадзе, И. Д. Косенко, И. А. Лобанова, Л. И. Буравов, В. А. Стародуб, О. А. Дьяченко
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Синтез, структура и фотофизические свойства металлокомплексов ZnII и CdII на основе бензоилгидразонов
Э. В. Носова, А. А. Чупахин, Г. Н. Липунова, П. А. Слепухин, М. С. Валова, В. Н. Чарушин
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Catalytic Efficacy of Copper(II)– and Cobalt(III)–Schiff Base Complexes in Alkene Epoxidation
Monami Maiti, Dipali Sadhukhan, Santarupa Thakurta, Ennio Zangrando, Guillaume Pilet, Sandra Signorella, Sebastián Bellú, Samiran Mitra
Bull. Chem. Soc. Jpn., Vol: 87, No: 6 , published: 01 June 2014
ZnGa2O4 Nanorod Arrays Decorated with Ag Nanoparticles as Surface-Enhanced Raman-Scattering Substrates for Melamine Detection
Limiao Chen, Dan Jiang, Xiaohe Liu, Guanzhou Qiu
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
Диастереоселективный синтез α-аминоалкилфосфоновых производных основания Бетти
К. Е. Метлушка, Д. Н. Садкова, Л. Н. Шаймарданова, К. А. Никитина, А. И. Туфатуллин, О. Н. Катаева, В. А. Альфонсов
Изв. РАН. Сер. хим., Vol: 2014, No: 6 , published: 01 June 2014
Atomic and Electronic Structures of Interfaces in Dye-Sensitized, Nanostructured Solar Cells
Erik M. J. Johansson, Rebecka Lindblad, Hans Siegbahn, Anders Hagfeldt, Håkan Rensmo
ChemPhysChem., Vol: 15, No: 6 , published: 01 June 2014
An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system
Johann V. Pototschnig, Martin Ratschek, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Electronic structure investigation of the evanescent AtO+ ion
André Severo Pereira Gomes, Florent Réal, Nicolas Galland, Celestino Angeli, Renzo Cimiraglia and Valérie Vallet
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene
Wei Li, Jian Wang, Jie Chen, Fu-Quan Bai and Hong-Xing Zhang
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study
Yavar T. Azar and Mahmoud Payami
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Study of structural and dynamic characteristics of copper(II) amino acid complexes in solutions by combined EPR and NMR relaxation methods
Mikhail S. Bukharov, Valery G. Shtyrlin, Anvar Sh. Mukhtarov, Georgy V. Mamin, Siegfried Stapf, Carlos Mattea, Alexander A. Krutikov, Alexander N. Il'in and Nikita Yu. Serov
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Exploring the electronic states of iodocarbyne: a theoretical contribution
Tiago Vinicius Alves and Fernando R. Ornellas
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Isomer-selective infrared spectroscopy of the cationic trimethylamine dimer to reveal its charge sharing and enhanced acidity of the methyl groups
Yoshiyuki Matsuda, Yuichiro Nakayama, Naohiko Mikami and Asuka Fujii
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Theoretical study of small sodium–potassium alloy clusters through genetic algorithm and quantum chemical calculations
Mateus X. Silva, Breno R. L. Galvão, Jadson C. Belchior
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Widely tunable band gaps of graphdiyne: an ab initio study
Jahyun Koo, Minwoo Park, Seunghyun Hwang, Bing Huang, Byungryul Jang, Yongkyung Kwon, Hoonkyung Lee
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Skin-resolved local bond contraction, core electron entrapment, and valence charge polarization of Ag and Cu nanoclusters
Shideh Ahmadi, Xi Zhang, Yinyan Gong, Chin Hua Chia, Chang Q. Sun
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
DPT tautomerisation of the G·Asyn and A*·G*syn DNA mismatches: a QM/QTAIM combined atomistic investigation
Ol'ha O. Brovarets', Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study
Andréi Zaitsevskii,  W. H. Eugen Schwarz
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
Matthieu Mottet, Paweł Tecmer, Katharina Boguslawski, Örs Legeza, Markus Reiher
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT
Claudine Katan, Paul Savel, Bryan M. Wong, Thierry Roisnel, Vincent Dorcet, Jean-Luc Fillaut, Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Benzeneacetylene: a structural investigation of the prototypical CHπ interaction
Nathan W. Ulrich, Nathan A. Seifert, Rachel E. Dorris, Rebecca A. Peebles, Brooks H. Pate, Sean A. Peebles
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
María E. Corrales, Vincent Loriot, Garikoitz Balerdi, Jesús González-Vázquez, Rebeca de Nalda, Luis Bañares, Ahmed H. Zewail
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Vibronic structures and dynamics of the predissociating dimethyl sulfide and its isotopomers (CH3SCH3, CD3SCD3, CH3SCD3) at the conical intersection
Jun-Ho Yoon, Kyung Chul Woo,  Sang Kyu Kim
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
A new calibration concept for a reproducible quantitative detection based on SERS measurements in a microfluidic device demonstrated on the model analyte adenine
Evelyn Kämmer, Konstanze Olschewski, Thomas Bocklitz, Petra Rösch, Karina Weber, Dana Cialla, Jürgen Popp
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Order and Conformation of Biphenyl in Cyanobiphenyl Liquid Crystals: A Combined Atomistic Molecular Dynamics and 1H NMR Study
Antonio Pizzirusso, Maria Enrica Di Pietro, Giuseppina De Luca, Giorgio Celebre, Marcello Longeri, Luca Muccioli, Claudio Zannoni
ChemPhysChem., Vol: 15, No: 7 , published: 19 May 2014
Computational investigation of charge injection and transport properties of a series of thiophene–pyrrole based oligo-azomethines
Harikrishna Sahu, Aditya N. Panda
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Structure and properties of bimetallic titanium and vanadium oxide clusters
Benjamin Helmich, Marek Sierka, Jens Döbler, Joachim Sauer
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Doping strategies to control A-centres in silicon: insights from hybrid density functional theory
H. Wang, A. Chroneos, C. A. Londos, E. N. Sgourou, U. Schwingenschlögl
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Infrared multiple photon dissociation spectroscopy and density functional theory (DFT) studies of protonated permethylated β-cyclodextrin–water non-covalent complexes
Sung-Sik Lee, Soojin Park, Ju-Young Kim, Hye-Rim Kim, Sungyul Lee, Han Bin Oh
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H2O)24 complex
J. I. Amaro-Estrada, L. Maron,  A. Ramírez-Solís
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
IR spectroscopy of pyridine–water structures in helium nanodroplets
Pablo Nieto, Melanie Letzner, Torsten Endres, Gerhard Schwaab, Martina Havenith
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
On the possible biological relevance of HSNO isomers: a computational investigation
Lena V. Ivanova, Becka J. Anton, Qadir K. Timerghazin
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
Microsolvation of the acetanilide cation (AA+) in a nonpolar solvent: IR spectra of AA+–Ln clusters (L = He, Ar, N2; n ≤ 10)
Matthias Schmies, Alexander Patzer, Markus Schütz, Mitsuhiko Miyazaki, Masaaki Fujii and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 16, No: 17 , published: 07 May 2014
A computational study of ‘Al-kanes’ and ‘Al-kenes’
Benjamin J. Irving and Fedor Y. Naumkin
Phys. Chem. Chem. Phys., Vol: 16, No: 17 , published: 07 May 2014
Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase
Mickaël G. Delcey, Kristine Pierloot, Quan M. Phung, Steven Vancoillie, Roland Lindh and Ulf Ryde
Phys. Chem. Chem. Phys., Vol: 16, No: 17 , published: 07 May 2014
Квантово-химическое моделирование замещения лигандов в катионных нитрозильных комплексах железа
Н. С. Емельянова, О. Х. Полещук, Н. А. Санина, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2014, No: 5 , published: 01 May 2014
1-[5-(Гидразидометилсульфинил)пентил]-3,5-диметилизоцианурат. Протолитические свойства и участие в реакциях комплексообразования
В. В. Неклюдов, Г. А. Боос, С. Г. Фаттахов, М. М. Шулаева, Г. А. Чмутова, Ю. И. Сальников
Изв. РАН. Сер. хим., Vol: 2014, No: 5 , published: 01 May 2014
Синтез и противоишемическая активность нитроксиалкиламидов и нитроксиалкилимидов дикарбоновых кислот
Б. С. Федоров, Г. Н. Богданов, М. А. Фадеев, Г. В. Лагодзинская
Изв. РАН. Сер. хим., Vol: 2014, No: 5 , published: 01 May 2014
Синтез 2-(4-метил-1,3-тиазол-5-ил)этиловых эфиров акридонкарбоновых кислот и оценка их антибактериальной активности
Ю. Д. Маркович, Т. Н. Кудрявцева, К. В. Богатырев, П. И. Сысоев, Л. Г. Климова, Г. В. Назаров
Изв. РАН. Сер. хим., Vol: 2014, No: 5 , published: 01 May 2014
Новые 3,5-бис(арилиден)-4-пиперидиноны с бисфосфонатным фрагментом: синтез и противоопухолевая активность
М. В. Макаров, Е. Ю. Рыбалкина, Г.-Ф. Рёшенталер
Изв. РАН. Сер. хим., Vol: 2014, No: 5 , published: 01 May 2014
Inorganic Components, IR, XRD and TG/DTA Characterisation of Triticum Monococcum and Modern Cultivated Cereals
Galia Gentscheva, Ivan Uzunov, Irina Karadjova, Albena Predoeva
Докл. Бълг. АН, Vol: 67, No: 5 , published: 01 May 2014
Spectroscopic characterization of C7H3+ and C7H3˙: electronic absorption and fluorescence in 6 K neon matrices
Arghya Chakraborty, Jan Fulara, Rainer Dietsche, John P. Maier
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective
Samantha Jenkins, Lluís Blancafort, Steven R. Kirk, Michael J. Bearpark
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
Halogen-bond and hydrogen-bond interactions between three benzene derivatives and dimethyl sulphoxide
Yan-Zhen Zheng, Nan-Nan Wang, Yu Zhou, Zhi-Wu Yu
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
A size resolved investigation of large water clusters
Udo Buck, Christoph C. Pradzynski, Thomas Zeuch, Johannes M. Dieterich, Bernd Hartke
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
Coupled-cluster and density functional theory studies of the electronic 0–0 transitions of the DNA bases
Vasily A. Ovchinnikov,  Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acidI2 and DABCOI2 complexes
Palanisamy Deepa, Robert Sedlak and Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 16, No: 14 , published: 14 April 2014
Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations
Álvaro Valdés and Rita Prosmiti
Phys. Chem. Chem. Phys., Vol: 16, No: 13 , published: 07 April 2014
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
S. Nouranian, M. A. Tschopp, S. R. Gwaltney, M. I. Baskes and M. F. Horstemeyer
Phys. Chem. Chem. Phys., Vol: 16, No: 13 , published: 07 April 2014
Structures of Medium-Sized Ruthenium Clusters: The Octahedral Motif
Eugen Waldt, Reinhart Ahlrichs, Manfred M. Kappes, Detlef Schooss
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties
Somananda Sanyal, Arun K. Manna, Swapan K. Pati
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole Bond
Sławomir J. Grabowski
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
Anion⋅⋅⋅Si Interactions in an Inverse Sandwich Complex: A Computational Study
Arturo Robertazzi, James A. Platts, Patrick Gamez
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
O[BOND]H⋅⋅⋅N and C[BOND]H⋅⋅⋅O Hydrogen Bonds Control Hydration of Pivotal Tropane Alkaloids: Tropinone⋅⋅⋅H2O Complex
Patricia Écija, Montserrat Vallejo-López, Luca Evangelisti, José A. Fernández, Alberto Lesarri, Walther Caminati, Emilio J. Cocinero
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
The Strained Sesquiterpene β-Caryophyllene as a Probe for the Solvent-Assisted Epoxidation Mechanism
Bart Steenackers, Alexander Neirinckx, Luc De Cooman, Ive Hermans, Dirk De Vos
ChemPhysChem., Vol: 15, No: 5 , published: 04 April 2014
Квантово-химические расчеты электронного строения метилсилазанов
Т. Н. Даниленко, В. Г. Власенко, М. М. Татевосян
Изв. РАН. Сер. физ., Vol: 78, No: 4 , published: 01 April 2014
A Facile Preparation, Characteristic Properties, and Crystal Structure of {4-[(E)-2-(3-Guaiazulenyl)diazenyl]phenyl}(3-guaiazulenyl)methylium Hexafluorophosphate
Shin-ichi Takekuma, Atsuki Seki, Toshie Minematsu
Bull. Chem. Soc. Jpn., Vol: 87, No: 4 , published: 01 April 2014
Синтез, строение и применение комплексов галлий- и индийорганических соединений с оксо- и тио-лигандами
В. К. Джейн, А. Вадавале, Н. П. Кушвах, М. К. Пал
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Компьютерное моделирование смешаннолигандных комплексов аминовинилкетонатов кобальта с редокс-активными о-хинонами и их производными
А. А. Старикова, Р. М. Миняев, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Квантово-химическое исследование темплатного синтеза каркасных металлоорганосилоксанов
А. И. Ялымов, М. С. Дронова, О. А. Филиппов, А. Н. Биляченко, М. М. Левицкий
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Рентгеноэлектронное изучение зарядового и спинового состояния атомов в тетраядерном комплексе меди(II) с нитроксильным радикалом (L) состава Cu4(OH)2(OАс)4(DMF)2(L)2
Л. Н. Мазалов, Н. А. Крючкова, А. Д. Федоренко, А. В. Калинкин, Е. В. Третьяков
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Реакции алкильных соединений цинка, кадмия и галлия с дииодидами диспрозия, неодима и тулия
А. А. Фагин, М. А. Самсонов, Г. К. Фукин, Т. В. Балашова, М. Н. Бочкарев
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Гексафторизопропоксиды двух- и трехвалентных лантаноидов. Строение и люминесцентные свойства
Д. М. Кузяев, Р. В. Румянцев, Г. К. Фукин, М. Н. Бочкарев
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Синтез, кристаллическая структура и физико-химические свойства нового металлоорганического каркасного соединения — комплекса железа(III) с 1,3,5-бензолтрикарбоксилатом
С. А. Сотник, С. В. Колотилов, М. А. Кискин, Ж. В. Доброхотова, К. С. Гавриленко, В. М. Новоторцев, И. Л. Еременко, В. К. Имшенник, Ю. В. Максимов, В. В. Павлищук
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Соединения хрома, титана и циркония с различными восстановленными формами аценафтен-1,2-диимина
И. Л. Федюшкин, В. М. Макаров, В. Г. Соколов, Г. К. Фукин, М. О. Маслов, С. Ю. Кетков
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Синтез, структура и каталитическое действие комплексов 1,1´-бис-изохинолина с PdCl2 и NiCl2
Н. С. Хрущева, Л. А. Булыгина, З. А. Старикова , В. И. Соколов
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Новые супрамолекулярные синтоны на основе комплексов переходных металлов 3d-ряда с бидентатными биспидинами — синтез, структурные, спектральные и электрохимические исследования
С. З. Вацадзе, В. С. Семашко, М. А. Манаенкова, Д. П. Крутько, В. Н. Нуриев, Р. Д. Рахимов, Д. И. Давлятшин, А. В. Чураков, Дж. А. К. Ховард, А. Л. Максимов, В. Ли, Х. Ю
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Окислительные превращени<я амидофенолятных комплексов галлия(III)
А. В. Пискунов, И. В. Ершова, Г. К. Фукин
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Комплексы катехолатов трифенилсурьмы(V) с солями аммония. Спектроскопические и электрохимические исследования
А. И. Поддельский, Е. В. Илякина, И. В. Смолянинов, Г. К. Фукин, Н. Т. Берберова, В. К. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Комплексное соединение катехолата трифенилсурьмы(V) с 5-(2,6-диметилфенил)-3-(4-пиридил)-1-фенилформазаном
Н. А. Протасенко, А. И. Поддельский, И. В. Смолянинов, Н. Т. Берберова, Г. К. Фукин, В. К. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Биядерные пивалаты тербия(>III>) с 4,7-дифенил-1,10-фенантролином: синтез, строение, термолиз, магнитные и люминесцентные свойства
И. Г. Фомина, Ж. В. Доброхотова, А. Б. Илюхин, Г. Г. Александров, А. В. Гавриков, А. С. Богомяков, А. Е. Гехман, Ю. С. Заворотный, В. И. Герасимова, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Реакции полусэндвичевых комплексов Cp*M (M = Co, Rh, Ir), содержащих хелатный 1,2-дикарба-клозо-додекаборан-1,2-дитиолатный лиганд, с органическими азидами
В. Чжун, Х. Янь, И. Ли, В. И. Брегадзе
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Реакции полусэндвичевых комплексов металлов, содержащих карбораниламидинатные лиганды co стерически затрудненной N,N`-бис(2,6-диизопропилфенильной) группой
Б. Сюй, Ц.-Ц. Яо, Г.-С. Цзинь
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Химия непредельных аренхромтрикарбонильных соединений Сообщение I. Взаимодействие η6-(арен)хромтрикарбонильных комплексов нитронов с метиловым эфиром фенилпропиоловой кислоты
Н. Ю. Заровкина, Е. В. Сазонова, А. Н. Артемов, Г. К. Фукин
Изв. РАН. Сер. хим., Vol: 2014, No: 4 , published: 01 April 2014
Solvent Effect on Reaction Rate of Ruthenium–Fulvalene Complexes Intramolecularly Bridged by Alkyl Disulfides and the Effect of Chalcogen
Hiroki Yasuhara, Masashi Kaneko, Kazuki Koga, Tetsuya Tahara, Satoru Nakashima
Bull. Chem. Soc. Jpn., Vol: 87, No: 4 , published: 01 April 2014
Synthesis, Cytotoxicity and Antibacterial Activity of 3-amino-9’-fluorenespiro-5-hydantoin
Petja Marinova, Marin Marinov, Yana Feodorova, Maria Kazakova, Danail Georgiev, Vanya Lekova, Plamen Penchev, Neyko Stoyanov
Докл. Бълг. АН, Vol: 67, No: 4 , published: 01 April 2014
New Formulas of Spectral-Line Excitation Profiles for Coherent Anti-Stokes Raman Scattering by Molecules in Solutions
Merab Zakaraya, George Chonishvil
Bull. Georg. Nat. Acad. Sci., Vol: 8, No: 1 , published: 01 April 2014
Solute–Solvent Interactions of Benzonitrile in Solutions Studied by Sub-Picosecond Infrared Pump–Probe Spectroscopy
Motohiro Banno, Ayumi Kotani, Kaoru Ohta, Keisuke Tominaga
Bull. Chem. Soc. Jpn., Vol: 87, No: 4 , published: 01 April 2014
Photochromic Reaction of Diarylethenes Having Phenol Moiety as an Aryl Ring
Tadatsugu Yamaguchi, Yusuke Kamihashi, Toru Ozeki, Ayaka Uyama, Jun-ichiro Kitai, Megumi Kasuno, Kimio Sumaru, Yoshiro Kimura, Satoshi Yokojima, Shinichiro Nakamura, Masakazu Morimoto, Kingo Uchida
Bull. Chem. Soc. Jpn., Vol: 87, No: 4 , published: 01 April 2014
Mode-channel interdependence of the vibrational excitations associated with K-shell photoionization of CO2
Yury S. Krivosenko and Andrey A. Pavlychev
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 31 March 2014
Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers
Luis Miguel Azofra, Steve Scheiner
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Carbon multi-shell cages
M. V. Diudea, A. Bende, C. L. Nagy
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Dissociative electron attachment to gas phase thiothymine: experimental and theoretical approaches
J. Kopyra, S. Freza, H. Abdoul-Carime, M. Marchaj, P. Skurski
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Exploring energy landscapes: from molecular to mesoscopic systems
Dwaipayan Chakrabarti, Halim Kusumaatmaja, Victor Rühle, David J. Wales
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
Kieran P. Somers, John M. Simmie, Wayne K. Metcalfe, Henry J. Curran
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Photofragmentation spectroscopy of cold protonated aromatic amines in the gas phase
Géraldine Féraud, Michel Broquier, Claude Dedonder-Lardeux, Gilles Grégoire, Satchin Soorkia, Christophe Jouvet
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Time-gated pre-resonant femtosecond stimulated Raman spectroscopy of diethylthiatricarbocyanine iodide
Hyung Min Kim, Hyunmin Kim, Ilseung Yang, Seung Min Jin, Yung Doug Suh
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Squared form factors of vibronic excitations in 12–13.3 eV of nitrogen studied by high-resolution inelastic x-ray scattering
Yi-Geng Peng, Xu Kang, Ke Yang, Xiao-Li Zhao, Ya-Wei Liu, Xiao-Xun Mei, Wei-Qing Xu, Nozomu Hiraoka, Ku-Ding Tsuei, and Lin-Fan Zhu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 18 March 2014
Внутримолекулярное индуктивное взаимодействие через пространство атомов азота и кислорода в силатранах, квазисилатранах, протатранах, триэтаноламине и диэтаноламине
М. Г. Воронков, Э. А. Зельбст, В. В. Беляева
Докл. РАН, Vol: 455, No: 2 , published: 11 March 2014
Необычная трансформация первичных катион-радикалов в облученном жидком тетрагидрофуране
К. С. Талецкий, В. И. Боровков, Л. Н. Щеголева, И. В. Береговая, В. А. Багрянский, Ю. Н. Молин
Докл. РАН, Vol: 455, No: 2 , published: 11 March 2014
Ultrafast excited-state dynamics in a prototype of the peptide bond: Internal conversion of the isolated N,N-dimethylformamide
Xuejun Qiu, Zhonghua Ding, Yanqi Xu, Yanmei Wang, and Bing Zhang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 3 , published: 06 March 2014
A current-driven electromagnetic mode in sheared and toroidal configurations
István Pusztai, Peter J. Catto, Felix I. Parra, Michael Barnes
Plasma Phys. and Contr. Fusion, Vol: 56, No: 3 , published: 01 March 2014
pKa диссоциирующих групп аминокислотного производного фуллерена L—Ala—C60H в воде по данным квантово-химических расчетов
В. Б. Лужков, В. С. Романова, А. И. Котельников
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Взаимодействие α-перфторфенилзамещенных солей пирилия с фенилгидразином
И. Ю. Каргаполова, К. С. Шмуйлович, Т. В. Рыбалова, Н. А. Орлова, В. В. Шелковников
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Синтез, молекулярная и кристаллическая структура метил-3-ароил-4-оксо-1,4-дигидро-2-хинолинкарбоксилатов
А. А. Ботева, О. П. Красных, И. В. Фефилова, Е. Б. Бабушкина, П. А. Слепухин
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Комплексные соединения 3-(2-пиридил)-4,5-дигидро-1H-пиразолов с солями СuII: синтез, структурное и электрохимическое исследование
Н. И. Ворожцов, А. Г. Мажуга, Е. К. Белоглазкина, А. А. Моисеева, Г. А. Голубева, И. В. Евстафьев, Л. А. Свиридова, Н. В. Зык
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Биядерные комплексы меди(II) и никеля(II) на основе N,N´-бис(3-формил-5-трет-бутилсалицилиден)-1,3-диаминопропан-2-ола: физико-химическое и теоретическое исследование
С. И. Левченков, И. Н. Щербаков, Л. Д. Попов, Ю. П. Туполова, К. Ю. Супоницкий, М. И. Мазурицкий, В. А. Коган
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Поляризационная фемтосекундная многоимпульсная спектроскопия молекулярных колебаний и вращений в жидкости
В. Г. Никифоров, А. Г. Шмелев, Г. М. Сафиуллин, В. С. Лобков
Изв. РАН. Сер. физ., Vol: 78, No: 3 , published: 01 March 2014
Excitation Characteristics and Vibronic Interaction of NH3 Molecule
Mao Huaping,Yang Lanrong,Shu Chunjun,Li Peng,Zhu Zhenghe
Acta opt. sin=Guangxue xuebao , Vol: 34, No: 3 , published: 01 March 2014
Синтез и спектральные свойства новых гемицианиновых красителей
Х. А. Шинди, М. А. Эль-Махраби, Ф. М. Эйсса
Изв. РАН. Сер. хим., Vol: 2014, No: 3 , published: 01 March 2014
Iodinated AlIII-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells; A Theoretical Comparison Between ZnII, MgII, and AlIII-Based Phthalocyanine Sensitizers
Li-Na Yang, Zhu-Zhu Sun, Shi-Lu Chen, Ze-Sheng Li
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Organohelium Compounds: Structures, Stabilities and Chemical Bonding Analyses
Isabelle Fourré, Elsa Alvarez, Patrick Chaquin
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
On the Structures, Lifetimes, and Infrared Spectra of Alkylmercury Hydrides
Abdessamad Benidar, M. Merced Montero-Campillo, Al Mokhtar Lamsabhi,  Manuel Yáñez, Michaelle Bouilloud, Jean-Claude Guillemin,  Otilia Mó
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Cooperative and Diminutive Effects of Pnicogen Bonds and Cation–π Interactions
Qingzhong Li, Hongying Zhuo, Xin Yang, Jianbo Cheng, Wenzuo Li, Robert E. Loffredo
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Fingerprinting DNA Oxidation Processes: IR Characterization of the 5-Methyl-2′-Deoxycytidine Radical Cation
Dominik B. Bucher, Bert M. Pilles, Toni Pfaffeneder, Thomas Carell, Wolfgang Zinth
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Interaction of Fluorescently Labeled Triethyleneglycol and Peptide Derivatives with β-Cyclodextrin
Mohamed-Anis Alouini , El-Farouck Moustoifa, Sandra Rubio-Albenque, Thomas Berthelot, Suzanne Fery-Forgues, Gérard Déléris
ChemPhysChem., Vol: 15, No: 3 , published: 24 February 2014
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes
Luciano Carta, Malgorzata Biczysko, Julien Bloino, Daniele Licari and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Theoretical and experimental studies of the interactions between Au2 and nucleobases
Guo-Jin Cao, Hong-Guang Xu, Wei-Jun Zheng and Jun Li
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations
Matthieu Sala, Oliver M. Kirkby, Stéphane Guérin and Helen H. Fielding
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Photodissociation of singlet oxygen in the UV region
Zahid Farooq, Dimitri A. Chestakov, Bin Yan, Gerrit C. Groenenboom, Wim J. van der Zande and David H. Parker
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
A donor–acceptor pair for the real time study of vibrational energy transfer in proteins
Henrike M. Müller-Werkmeister and Jens Bredenbeck
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
The benzoic acid–water complex: a potential atmospheric nucleation precursor studied using microwave spectroscopy and ab initio calculations
Elijah G. Schnitzler, Wolfgang Jäger
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–π interactions for graphene-based receptors
Cina Foroutan-Nejad, Radek Marek
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Spectroscopic observation of photo-induced metastable linkage isomers of coinage metal (Cu, Ag, Au) sulfur dioxide complexes
Xing Liu, Xuefeng Wang, Bing Xu, Lester Andrews
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Thiocyanate-free cyclometalated ruthenium(II) sensitizers for DSSC: A combined experimental and theoretical investigation
Ramesh Kumar Chitumalla, Kankatala S. V. Gupta, Chandrasekhram Malapaka, Reza Fallahpour, Ashraful Islam, Liyuan Han, Bhanuprakash Kotamarthi, Surya Prakash Singh
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Topological reaction sites – very strong chalcogen bonds
Esmail Alikhani, Franck Fuster, Bruno Madebene, Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Simple SERS substrates: powerful, portable, and full of potential
Jordan F. Betz, Wei W. Yu, Yi Cheng, Ian M. White,  Gary W. Rubloff
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Simple SERS substrates: powerful, portable, and full of potential
Jordan F. Betz, Wei W. Yu, Yi Cheng, Ian M. White, Gary W. Rubloff
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Photoisomerization of the cyanoacrylic acid acceptor group – a potential problem for organic dyes in solar cells
Burkhard Zietz, Erik Gabrielsson, Viktor Johansson, Ahmed M. El-Zohry, Licheng Sun, Lars Kloo
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Photophysics of a Schiff base: theoretical exploration of the excited-state deactivation mechanisms of N-salicilydenemethylfurylamine (SMFA)
Ahmad J. Moghadam, Reza Omidyan, Valiollah Mirkhani
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Substituent steering of dihedral angles around single bonds: the case of succinonitrile
Michaela K. Jahn, Jens-Uwe Grabow, Peter D. Godfrey, Don McNaughton
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Weak C–HN and C–HF hydrogen bonds and internal rotation in pyridine–CH3F
Lorenzo Spada, Qian Gou, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Tetrel bond–σ-hole bond as a preliminary stage of the SN2 reaction
Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Tetrel bond–σ-hole bond as a preliminary stage of the SN2 reaction
Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
The interaction of beryllium with benzene and graphene: a comparative investigation based on DFT, MP2, CCSD(T), CAS-SCF and CAS-PT2
Nicolas Fernandez, Yves Ferro, Yannick Carissan, Julien Marchois, Alain Allouche
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach
Yevgen P. Yurenko, Jan Novotný, Vladimir Sklenář, Radek Marek
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Fragmentation dynamics of the ethyl bromide and ethyl iodide cations: a velocity-map imaging study
Sara H. Gardiner, Tolga N. V. Karsili, M. Laura Lipciuc, Edward Wilman, Michael N. R. Ashfold, Claire Vallance
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Vibronic spectra of the p-benzoquinone radical anion and cation: a matrix isolation and computational study
Krzysztof Piech, Thomas Bally, Takatoshi Ichino, John Stanton
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Publisher's Note: Lifetimes of rovibrational levels of HD+ [Phys. Rev. A 89, 012513 (2014)]
Nikita Kirnosov, Keeper L. Sharkey, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 2 , published: 05 February 2014
Tetracyanoquinodimethane Reduction by Complexed Guanidinyl-Functionalized Aromatic Compounds
Hendrik Herrmann, Alexandra Ziesak, Ute Wild, Simone Leingang, David Schrempp, Norbert Wagner, Johannes Beck, Elisabeth Kaifer, Hubert Wadepohl, Hans-Jörg Himmel
ChemPhysChem., Vol: 15, No: 2 , published: 03 February 2014
The Non-Ergodic Nature of Internal Conversion
Theis I. Sølling, Thomas S. Kuhlman, Anne B. Stephansen, Liv B. Klein, Klaus B. Møller
ChemPhysChem., Vol: 15, No: 2 , published: 03 February 2014
The Geometric Structure of Silver-Doped Silicon Clusters
Yejun Li,  Jonathan T. Lyon, Alex P. Woodham, André Fielicke,  Ewald Janssens
ChemPhysChem., Vol: 15, No: 2 , published: 03 February 2014
Квантово-химические исследования пиримидин-4-онов Сообщение 3.* 2-Оксо(тиоксо, селеноксо)пиримидин-4-оны и 5,6-диметил-2-оксо(тиоксо)тиено[2,3-d]пиримидин-4-оны
М. Х. Мамарахмонов, Л. И. Беленький, Н. Д. Чувылкин, М. А. Аширматов, Х. М. Шахидоятов
Изв. РАН. Сер. хим., Vol: 2014, No: 2 , published: 01 February 2014
Эффективный электрохимический метод синтеза пиридо[1,2-a]бензимидазолов
А. А. Соколов, М. А. Сыроешкин, В. Н. Солкан, Т. В. Шебунина, Р. С. Бегунов, Л. В. Михальченко, М. Ю. Леонова, В. П. Гультяй
Изв. РАН. Сер. хим., Vol: 2014, No: 2 , published: 01 February 2014
Синтез гетероциклических соединений на основе 4-формилпиразолов
В. Ю. Мортиков, Л. А. Родиновская, А. Е. Федоров, А. М. Шестопалов, П. А. Беляков
Изв. РАН. Сер. хим., Vol: 2014, No: 2 , published: 01 February 2014
Строение кристаллического N,N-дипропилдитиокарбамата висмута(III) [Bi{S2CN(C3H7)2}3] по данным MAS ЯМР 13С, 15N и РСА: супрамолекулярная самоорганизация и конформационная изомерия
А. В. Иванов, И. В. Егорова, М. А. Иванов, О. Н. Анцуткин, Р. С. Цвых
Докл. РАН, Vol: 454, No: 2 , published: 11 January 2014
Spectroscopy and Redox Chemistry of Copper in Mordenite
Pieter Vanelderen, Julie Vancauwenbergh, Ming-Li Tsai, Ryan G. Hadt, Edward I. Solomon, Robert A. Schoonheydt,  Bert F. Sels
ChemPhysChem., Vol: 15, No: 1 , published: 01 January 2014
Компьютерное моделирование самоассоциации α-токоферола
Д. В. Стегленко, И. С. Рыжкина, А. И. Коновалов, А. Г. Стариков, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Механизм фотохимических превращений 2,5-ди-трет-бутил-6-гидрокси-6-метилциклогекса-2,4-диенона
М. П. Шурыгина, Ю. А. Курский, Н. О. Дружков, С. А. Чесноков, Г. К. Фукин, В. К. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Взаимодействие арилендиокситригалогенфосфоранов с ацетиленами Сообщение 12*. Алкилацетилены в реакции с 2,2,2-тригалогенбензо-1,3,2-диоксафосфолами
А. В. Немтарев, В. Ф. Миронов, Е. Н. Вараксина, А. Т. Губайдуллин, Д. Б. Криволапов, Р. З. Мусин, И. А. Литвинов
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Супрамолекулярная архитектура аммонийных солей 1,1´-ферроцениленбисфосфиновых кислот
Р. П. Шекуров, А. И. Туфатуллин, В. А. Милюков, О. Н. Катаева, О. Г. Синяшин
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Evaluation of Weak Interactions in [2]Pseudorotaxanes
Kirill Nikitin, Helge Müller-Bunz, Jimmy Muldoon
ChemPhysChem., Vol: 15, No: 1 , published: 01 January 2014
Селективные превращения изатинов в замещенные 2-оксиндолы
Ф. З. Макаев, Н. С. Сукман, В. В. Болдеску
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Квантово-химические подходы к объяснению различий в NO-донорной активности железосерных нитрозильных комплексов
Н. С. Емельянова, О. Х. Полещук, Н. А. Санина, К. В. Боженко, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Перераспределение электронной плотности и составляющие энергии взаимодействия в комплексах диметилселенида с соединениями элементов IIIA группы
Т. И. Маджидов, Г. А. Чмутова
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Синтез и кристаллическая структура комплекса [Mg(H2O)2(dmf@CB[6])(bdc)]•DMF•4H2O и соединения включения [dmf@CB[6]]•8H2O
Е. А. Коваленко, Д. Г. Самсоненко, Д. Ю. Наумов, В. П. Федин
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Комплексы никеля(II) с азотсодержащими производными клозо-декаборатного аниона
А. С. Кубасов, Е. Ю. Матвеев, В. М. Ретивов, С. С. Акимов, Г. А. Разгоняева, И. Н. Полякова, Н. А. Вотинова, К. Ю. Жижин, Н. Т. Кузнецов
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Синтез и свойства сверхразветвленных полиэфирополиакриловых кислот и их металлокомплексов
М. П. Кутырева, Н. А. Улахович, А. Р. Гатаулина, А. А. Ханнанов, О. А. Малиновских, С. В. Юртаева, Э. П. Медянцева
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
C[BOND]H⋅⋅⋅N Hydrogen-Bonding Interaction in 7-Azaindole:CHX3 (X=F, Cl) Complexes
Pranav R. Shirhatti, Dilip K. Maity, Surjendu Bhattacharyya, Sanjay Wategaonkar
ChemPhysChem., Vol: 15, No: 1 , published: 01 January 2014
Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization
Laura Orian, Marcel Swart, F. Matthias Bickelhaupt
ChemPhysChem., Vol: 15, No: 1 , published: 01 January 2014
Синтез и свойства нового полибензимидазола на основе мономера типа АБ
Р. С. Бегунов, А. Н. Валяева, Н. М. Беломоина, Е. Г. Булычева
Докл. РАН, Vol: 454, No: 1 , published: 01 January 2014
Синтез и восстановление 2-алкил-4-амино-5-(трет-бутил-NNO-азокси)-2H-1,2,3-триазол-1-оксидов
В. П. Зеленов, А. А. Воронин, А. М. Чураков, Ю. А. Стреленко, В. А. Тартаковский
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Синтез и стереохимия моно- и диацетиленовых производных 2,5-диметилтетрагидротиопиран-4-она
М. С. Муканова, К. Б. Ержанов
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Синтез и флуоресцентные свойства тиакаликс[4]аренов, содержащих терпиридильные фрагменты по нижнему ободу
А. А. Муравьев, В. А. Бурилов, С. Е. Соловьева, А. Г. Стрельник, Ш. К. Латыпов, О. Б. Базанова, Д. Р. Шарафутдинова, И. С. Антипин, А. И. Коновалов
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Структура и каталитическая активность α-химотрипсина в растворах геминальных ПАВ
Ю. А. Валиуллина, Е. А. Ермакова, Д. А. Файзуллин, А. Б. Миргородская, Ю. Ф. Зуев
Изв. РАН. Сер. хим., Vol: 2014, No: 1 , published: 01 January 2014
Exciplex Emission from a Boron Dipyrromethene (Bodipy) Dye Equipped with a Dicyanovinyl Appendage
Adela Nano, Raymond Ziessel, Patrycja Stachelek, Mohammed A. H. Alamiry,  Anthony Harriman
ChemPhysChem., Vol: 15, No: 1 , published: 01 January 2014
High-resolution anion photoelectron spectra of TiO2, ZrO2, and HfO2 obtained by slow electron velocity-map imaging
Jongjin B. Kim, Marissa L. Weichman and Daniel M. Neumark
Phys. Chem. Chem. Phys., Vol: 15, No: 48 , published: 28 December 2013
Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydride clusters
Karsten Vetter, Sebastian Proch, Gerd. F. Ganteför, Swayamprabha Behera and Puru Jena
Phys. Chem. Chem. Phys., Vol: 15, No: 48 , published: 28 December 2013
Structural, energetic, spectroscopic and QTAIM analyses of cation–π interactions involving mono- and bi-cyclic ring fused benzene systems
Ayorinde Hassan, Tandabany C. Dinadayalane, Sławomir J. Grabowski and Jerzy Leszczynski
Phys. Chem. Chem. Phys., Vol: 15, No: 48 , published: 28 December 2013
Новый водорастворимый полисилоксан для биомедицинского применения
Е. Ю. Ладилина, Т. С. Любова, Ю. П. Клапшин, М. А. Лопатин, В. В. Семёнов, Г. А. Домрачев
Докл. РАН, Vol: 453, No: 6 , published: 21 December 2013
A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms
Miquel Moreno, Juan Manuel Ortiz-Sánchez, Ricard Gelabert, José M. Lluch
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects
Eduard Matito, Pedro Salvador, Jacek Styszyński
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach
Ol'ha O. Brovarets', Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Unified treatment and measurement of the spectral resolution and temporal effects in frequency-resolved sum-frequency generation vibrational spectroscopy (SFG-VS)
Luis Velarde, Hong-Fei Wang
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Selective DMSO-induced conformational changes in proteins from Raman optical activity
Andrea N. L. Batista, João M. Batista Jr, Vanderlan S. Bolzani, Maysa Furlan, Ewan W. Blanch
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Excited state dynamics of β-carotene studied by means of transient absorption spectroscopy and multivariate curve resolution alternating least-squares analysis
Silvije Vdović, Yingying Wang, Boxuan Li, Meng Qiu, Xuefei Wang, Qianjin Guo, Andong Xia
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 December 2013
Структурная устойчивость супертетраэдрических [n]-призманов и их борных аналогов: квантово-химическое исследование
Р. М. Миняев, Т. Н. Грибанова, В. И. Минкин
Докл. РАН, Vol: 453, No: 5 , published: 11 December 2013
On the structure of the thiolated Au15 cluster
Alfredo Tlahuice-Flores, Miguel Jose-Yacamán and Robert L. Whetten
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Photoresponse of the protonated Schiff-base retinal chromophore in the gas phase
Y. Toker, D. B. Rahbek, H. V. Kiefer, J. Rajput, R. Antoine, P. Dugourd, S. Brøndsted Nielsen, A. V. Bochenkova and L. H. Andersen
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Tracking the stilbene photoisomerization in the S1 state using RASSCF
Gaia Tomasello, Marco Garavelli and Giorgio Orlandi  
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Metal-free, polyether-mediated H2-release from ammonia borane: roles of hydrogen bonding interactions in promoting dehydrogenation
Yongmin Kim, Hyunjae Baek, Jin Hee Lee, Shinyoung Yeo, Kibum Kim, Son-Jong Hwang, Bit Eun, Suk Woo Nam, Tae-Hoon Lim and Chang Won Yoon
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Far-infrared spectra of well-defined thiolate-protected gold clusters
Igor Dolamic, Birte Varnholt and Thomas Bürgi
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Excited-State Dynamics of the 2-Methylallyl Radical
Jörg Herterich, Thiemo Gerbich, Ingo Fischer
ChemPhysChem., Vol: 14, No: 17 , published: 02 December 2013
Charge Fluctuations and Ethylene-Group-Ordering Transition in β′′-(BEDT-TTF)4[(H3O)Fe(C2O4)3]⋅Y Molecular Charge-Transfer Salts
Iwona Olejniczak, Arkadiusz Frąckowiak, Roman Świetlik, Tatiana G. Prokhorova, Eduard B. Yagubskii
ChemPhysChem., Vol: 14, No: 17 , published: 02 December 2013
Квантово-химическое исследование механизма образования спироциклического соединения с атомом германия в качестве спироатома из диметилгермилиденгермилена (Me2Ge=Ge:) и этилена
С. Лу, Ю. Ли, Д. Лю, В. Бао
Изв. РАН. Сер. хим., Vol: 2013, No: 12 , published: 01 December 2013
Синтез и кристаллические структуры комплексов PdCl2 с хиральными оксимами α-(о-анизидино)каранона и α-(о-анизидино)пинанона
Т. Е. Кокина, Л. А. Глинская, А. М. Агафонцев, Е. В. Артимонова, Л. А. Шелудякова, И. В. Корольков, А. В. Ткачев, С. В. Ларионов
Изв. РАН. Сер. хим., Vol: 2013, No: 12 , published: 01 December 2013
Синтез, механизм образования и пространственное строение (2S,3S,6R)-2,6-дифенил-3,4-диметилморфолин-6-ола
Нуркенов О.А., Фазылов С.Д., Абуляисова Л.К., Турдыбеков К.М., Шалтаков С.Н., Исаева А.Ж.
Ж. общ. химии, Vol: 83, No: 12 , published: 01 December 2013
Теоретическое моделирование хелатирующих свойств спиропиранов хинолинового ряда
А. А. Старикова, Р. М. Миняев, А. Г. Стариков, В. И. Минкин
Докл. РАН, Vol: 453, No: 4 , published: 01 December 2013
Строение и магнитные свойства биядерных комплексов меди(II) с бисимидазолинилгидразоном 2,6-диформил-4-трет-бутилфенола
Попов Л.Д., Левченков С.И., Щербаков И.Н., Александров Г.Г., Цатурян А.А., Белобородов С.С., Маевский О.В., Коган В.А.
Ж. общ. химии, Vol: 83, No: 12 , published: 01 December 2013
Heavy Metallocenes of the Group 8 Metals: Ferrocene and Ruthenocene Derivatives
Vladimir Ya. Lee, Risa Kato, Akira Sekiguchi
Bull. Chem. Soc. Jpn., Vol: 86, No: 12 , published: 01 December 2013
Синтез гиперразветвленных полиэфирополималеиновых кислот третьей генерации
Гатаулина А.Р., Ханнанов А.А., Малиновских О.А., Бондарь О.В., Улахович Н.А., Кутырева М.П.
Ж. общ. химии, Vol: 83, No: 12 , published: 01 December 2013
О вырожденной таутомерии
Семенов С.Г., Макарова М.В.
Ж. общ. химии, Vol: 83, No: 12 , published: 01 December 2013
A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges
Llew Rintoul, Shannon R. Harper, Dennis P. Arnold
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , published: 21 November 2013
The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere
Josep M. Anglada, Santiago Olivella, Albert Solé
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , published: 21 November 2013
Синтез полинафтоиленбензимидазолов в “зеленой” сверхкритической среде
Н. М. Беломоина, Е. Г. Булычева, Е. В. Нескрептова, Л. Н. Никитин, М. Брума
Докл. РАН, Vol: 453, No: 3 , published: 21 November 2013
Proton-bound dimers of 1-methylcytosine and its derivatives: vibrational and NMR spectroscopy
Hou U. Ung, Aaron R. Moehlig, Ryan A. Kudla, Leonard J. Mueller, Jos Oomens, Giel Berden, Thomas Hellman Morton
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , published: 21 November 2013
Theoretical exploration of structures and electronic properties of double-electron oxidized guanine–cytosine base pairs with intriguing radical–radical interactions
Mei Wang, Jing Zhao and Yuxiang Bu
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Computational design of concomitant type-I and type-II porphyrin sensitized solar cells
Saied Md. Pratik and Ayan Datta
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Ab initio non-adiabatic molecular dynamics
Enrico Tapavicza, Gregory D. Bellchambers, Jordan C. Vincent and Filipp Furche
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Spin–orbit and relativistic all-electron potential energy curves for the ground and low-lying excited states of AgAu
Davood Alizadeh, Zahra Jamshidi and Alireza Shayesteh
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Синтез и строение дизамещенных производных клозодекаборатного аниона Ph4P(2,6B10H8O2CCH3) и 1,2B10H8Phen с бифункциональными O,O' и N,N'заместителями
Е. Ф. Сафронова, В. В. Авдеева, И. Н. Полякова, А. В. Вологжанина, Л. В. Гоева, Е. А. Малинина, Н. Т. Кузнецов
Докл. РАН, Vol: 453, No: 1 , published: 01 November 2013
Квантово-химическое исследование образования ацетиленовых спиртов и 7-метилен-6,8-диоксабицикло[3.2.1]октанов из ацетилена и карбонильных соединений
Н. М. Витковская, Е. Ю. Ларионова, Е. Ю. Шмидт, Б. А. Трофимов
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
Циклоконденсация низших алифатических альдегидов с ароматическими аминами и циклопентадиеном
А. Г. Толстиков, Р. Г. Савченко, Е. С. Лукина, С. Р. Афонькина, Д. В. Недопекин, Л. М. Халилов, В. Н. Одиноков
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
Гидрохлориды 3-(гет)арилглутаминовых кислот: синтез и строение
В. М. Берестовицкая, О. С. Васильева, Е. С. Остроглядов, И. Н. Тюренков, И. В. Ананьев, К. А. Лысенко, В. Н. Перфилова, В. В. Багметова
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
Взаимодействие донорно-акцепторных циклопропанов с 1,3-дифенилизобензофураном. Влияние кислоты Льюиса на направление реакции
А. О. Чагаровский, О. А. Иванова, Е. М. Будынина, Е. Л. Колычев, М. С. Нечаев, И. В. Трушков, М. Я. Мельников
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
1,3,2-Диазасилолы на основе 1,2-бис[(2,6-диизопропилфенил)имино]аценафтена
И. Л. Федюшкин, А. Н. Лукоянов, Н. М. Хвойнова, А. В. Черкасов
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
Chemistry of Anthracene–Acetylene Oligomers. XXIII. Molecular Structures and Stereochemistry of Anthracene–Diacetylene Cyclic Dimers Having Two Intraannular Alkoxy Groups
Shinji Toyota, Takuya Tsuya, Tetsuo Iwanaga
Bull. Chem. Soc. Jpn., Vol: 86, No: 11 , published: 01 November 2013
Комплексы CuII с нитроксилами и особенности их магнетохимического поведения
К. Ю. Марюнина, Г. В. Романенко, Е. М. Зуева, С. В. Фокин, А. С. Богомяков, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
Новые N-замещенные сульфинамиды неоментанового ряда
Е. С. Изместьев, Д. В. Судариков, С. А. Рубцова, П. А. Слепухин, А. В. Кучин
Изв. РАН. Сер. хим., Vol: 2013, No: 11 , published: 01 November 2013
A Theoretical DFT Study on the Structural Parameters and Intramolecular Hydrogen-Bond Strength in Substituted (Z)-N-(Thionitrosomethylene)thiohydroxylamine Systems
Heidar Raissi, Azadeh Khanmohammadi, Fariba Mollania
Bull. Chem. Soc. Jpn., Vol: 86, No: 11 , published: 01 November 2013
Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2
Perttu Lantto, Sanna Kangasvieri and Juha Vaara
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
Sonja Grubišić, Giuseppe Brancato and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories
Ryoichi Fukuda and Masahiro Ehara
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
Effect of the acceptor on the performance of dye-sensitized solar cells
Ming Cheng, Xichuan Yang, Cheng Chen, Jianghua Zhao, Qin Tan and Licheng Sun
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
Elucidating the backbone conformation of photoswitchable foldamers using vibrational circular dichroism
Sérgio R. Domingos, Steven J. Roeters, Saeed Amirjalayer, Zhilin Yu, Stefan Hecht and Sander Woutersen
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
An in situ FTIR spectroscopic study of the electrochemical oxidation of ethanol at a Pb-modified polycrystalline Pt electrode immersed in aqueous KOH
P. A. Christensen, S. W. M. Jones and A. Hamnett
Phys. Chem. Chem. Phys., Vol: 15, No: 40 , published: 28 October 2013
A transferable H2O interaction potential based on a single center multipole expansion: SCME
K. T. Wikfeldt, E. R. Batista, F. D. Vila, H. Jónsson
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
How do Pseudoenantiomers Structurally Differ in the Gas Phase? An IR/UV Spectroscopy Study of Jet-Cooled Hydroquinine and Hydroquinidine
Ananya Sen, Valeria Lepere, Katia Le Barbu-Debus, Anne Zehnacker
ChemPhysChem., Vol: 14, No: 15 , published: 21 October 2013
Atomic selectivity in dissociative electron attachment to dihalobenzenes
Namdoo Kim, Taeil Sohn, Sang Hak Lee, Dhananjay Nandi, Seong Keun Kim
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Synthesis and photophysics of novel biocompatible fluorescent oxocines and azocines in aqueous solution
A. Ulises Acuña, Mónica Álvarez-Pérez, Marta Liras, Pedro B. Coto, Francisco Amat-Guerri
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone, Isabel Peña, Carlos Cabezas, José L. Alonso
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Photocatalytic H2 generation based on noble-metal-free binuclear cobalt complexes using visible-light
Zhi-Yuan Wang, Heng Rao, Ming-Fei Deng, Yao-Ting Fan, Hong-Wei Hou
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Isolation and Enrichment of Pathogens with a Surface-Modified Aluminium Chip for Raman Spectroscopic Applications
Susanne Pahlow, Sandra Kloß, Verena Blättel, Konstantin Kirsch, Uwe Hübner, Dana Cialla, Petra Rösch, Karina Weber, Jürgen Popp
ChemPhysChem., Vol: 14, No: 15 , published: 21 October 2013
Anharmonic vibrations of N–H in Cl(N-methylacetamide)1(H2O)0–2Ar2 cluster ions. Combined IRPD experiments and BOMD simulations
Jordan P. Beck, Marie-Pierre Gaigeot, James M. Lisy
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Oxyluciferin Photoacidity: The Missing Element for Solving the Keto–Enol Mystery?
Luís Pinto da Silva, Ron Simkovitch,  Dan Huppert,  Joaquim C. G. Esteves da Silva
ChemPhysChem., Vol: 14, No: 15 , published: 21 October 2013
Confirmation of the coexistence of two tautomers of 2-mercaptothiazoline on the Ge(100) surface
Youngchan Park, Sena Yang, Myungjin Lee, Heeseon Lim, Yaewon Kim, Sehun Kim,  Hangil Lee
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Binding energies and geometry of the 24Mg-He2 and 40Ca-He2 triatomic systems
Min-min Liu, Hui-li Han, Cheng-bin Li, and Si-hong Gu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 4 , published: 09 October 2013
Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT-Based Reactivity Indices
Lies Broeckaert, Gernot Frenking, Paul Geerlings, Frank De Proft
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Anomalous Property of Ag(BO2)2 Hyperhalogen: Does Spin–Orbit Coupling Matter?
Hui Chen, Xiang-Yu Kong, Weijun Zheng, Jiannian Yao, Anil K. Kandalam, Puru Jena
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Interplay between Metal⋅⋅⋅π Interactions and Hydrogen Bonds: Some Unusual Synergetic Effects of Coinage Metals and Substituents
Meng Gao, Xin Yang, Jianbo Cheng, Qingzhong Li, Wenzuo Li, Robert E. Loffredo
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Synthesis of the Natural Product Building Block 5-(3-Bromophenyl)-4-hydroxy-5-methylhexan-2-one and its Chiral Characterization by Using Chiroptical Spectroscopy
Ewoud De Gussem, Jelle Cornelus, Sam Pieters, Dries Van den Bossche, Johan Van der Eycken, Wouter Herrebout, Patrick Bultinck
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Is FapyG Mutagenic?: Evidence from the DFT Study
Nihar Ranjan Jena, Phool Chand Mishra
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Comprehensive and Accurate Ab Initio Energy Surface of Simple Alanine Peptides
Giuseppe Lanza,  Maria A. Chiacchio
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Self-Assembly Structures of 1H-Indazoles in the Solution and Solid Phases: A Vibrational (IR, FIR, Raman, and VCD) Spectroscopy and Computational Study
J. R. Avilés Moreno, M. M. Quesada Moreno, J. J. López González, R. M. Claramunt, C. López, I. Alkorta, J. Elguero
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Synchrotron-Based Rotationally Resolved High-Resolution FTIR Spectroscopy of Azulene and the Unidentified Infrared Bands of Astronomy
Sieghard Albert, Philippe Lerch, Martin Quack
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Triangular Core–Shell ZnO@SiO2 Nanoparticles
Vijay Bhooshan Kumar, Aharon Gedanken, Pradip Paik
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Computational Study of the One- and Two-Dimensional Infrared Spectra of a Proton-Transfer Mode in a Hydrogen-Bonded Complex Dissolved in a Polar Nanocluster
Chia Shen Sow, Joseph Tomkins, Gabriel Hanna
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
Torsional Dynamics of Thioflavin T in Room-Temperature Ionic Liquids: An Effect of Heterogeneity of the Medium
Aninda Chatterjee, Banibrata Maity, Debabrata Seth
ChemPhysChem., Vol: 14, No: 14 , published: 07 October 2013
1,2-Bis(ferrocenyl)dipnictenes: Bimetallic Systems with a Pn=Pn Heavy π-Spacer (Pn: P, Sb, and Bi)
Michiyasu Sakagami, Takahiro Sasamori, Heisuke Sakai, Yukio Furukawa, Norihiro Tokitoh
Bull. Chem. Soc. Jpn., Vol: 86, No: 10 , published: 01 October 2013
Dimephosphone analogs: I. Synthesis and structure of some dimephosphone aryl- and acylhydrazones
B. I. Buzykin, V. N. Nabiullin, E. V. Mironova, A. A. Kostin, D. A. Tatarinov, V. F. Mironov, I. A. Litvinov
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Synthesis and structural features of tris(5-bromo-2-methoxyphenyl)antimony bis (cyclopropanecarboxylate)
V. V. Sharutin, O. K. Sharutina, V. S. Senchurin, O. V. Chagarova
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Синтез хиральных хроменов из левоглюкозенона
А. В. Самет, Д. Н. Лутов, С. И. Фирганг, Ю. В. Нелюбина, В. В. Семенов
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species
Kazunari Yoshizawa
Bull. Chem. Soc. Jpn., Vol: 86, No: 10 , published: 01 October 2013
Квантово-химическое исследование метатезиса бутана на смешанных комплексах хлоридов алюминия и кобальта
М. И. Шилина, И. П. Глориозов, Г. М. Жидомиров
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Новые высокоспиновые комплексы железа на основе бис(имино)аценафтенов (BIAN): синтез, строение и магнитные свойства
И. Л. Федюшкин, А. А. Скатова, Н. М. Хвойнова, А. Н. Лукоянов, Г. К. Фукин, С. Ю. Кетков, М. О. Маслов, А. С. Богомяков, В. М. Макаров
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Спироциклические производные нитронилнитроксилов в дизайне гетероспиновых комплексов CuII, проявляющих спиновые переходы
Н. А. Артюхова, К. Ю. Марюнина, С. В. Фокин, Е. В. Третьяков, Г. В. Романенко, А. В. Полушкин, А. С. Богомяков, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Синтез, строение и свойства трехъядерных пивалатных комплексов {Zn2Eu} с N-донорными лигандами
Е. А. Михалева, М. А. Кискин, В. В. Павлищук, А. А. Сидоров, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Спектральные свойства протонированного нафтилпиридина в присутствии циклодекстринов
В. Б. Назаров, В. Г. Авакян, М. В. Фомина, А. И. Ведерников, М. В. Алфимов, С. П. Громов
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Synthesis of the europium organic phosphate and phosphoramide complexes
A. V. Zdravkov, E. L. Aleksandrova, V. A. Aseev, N. N. Khimich
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Cyclometalated rhodium complexes of phenyl- and diphenyl-substituted oxazole and thiazole luminophores
E. A. Katlenok, K. P. Balashev
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Synthesis and spectral properties of unsymmetrical phthalocyanines from 3,6-dioctyloxyphthalonitrile and 3,4,5,6-tetrachlorophthalonitrile
N. E. Galanin, G. P. Shaposhnikov
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Synthesis, structure, and properties of pyrazole-4-carbaldehyde oximes
O. S. Attaryan, A. A. Sahakyan, R. A. Tamazyan, A. G. Ayvazyan, G. V. Asratyan
Ж. общ. химии, Vol: 82, No: 10 , published: 01 October 2013
Реакции пероксида водорода с ацетилацетоном и 2-ацетилциклопентаноном
В. Л. Новиков, О. П. Шестак
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Диаминометилиденовые производные пиразол-5-она как реагенты для синтеза гетероциклических соединений и новые хелатирующие лиганды
С. В. Рубан, М. А. Презент, С. В. Баранин, В. А. Дорохов
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Взаимодействие 2-трифторметилхромонов с циануксусным и малоновым эфирами. Синтез новых производных бензо[c]кумарина
В. Я. Сосновских, А. В. Сафрыгин, В. А. Ануфриев
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Синтезы аннелированных гетероциклических систем на основе 4-CF3-, (CHF2)-3-циано-(1H)-пиридин-2-тионов
Л. А. Родиновская, А. Е. Федоров, А. М. Шестопалов, П. А. Беляков , К. Г. Никишин
Изв. РАН. Сер. хим., Vol: 2013, No: 10 , published: 01 October 2013
Non-Born-Oppenheimer method for direct variational calculations of diatomic first excited rotational states using explicitly correlated all-particle Gaussian functions
Keeper L. Sharkey, Nikita Kirnosov, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 20 September 2013
Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water
Vladimir Pomogaev, Surya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider, Edward J. Maginn
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compounds
Kirill A. Lomachenko, Claudio Garino, Erik Gallo, Diego Gianolio, Roberto Gobetto, Pieter Glatzel, Nikolay Smolentsev, Grigory Smolentsev, Alexander V. Soldatov, Carlo Lamberti, Luca Salassa
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
Katsuhiko Koyanagi, Yu Takeda, Takayuki Oyamada, Yukiumi Kita, Masanori Tachikawa
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Proton transfer or hemibonding? The structure and stability of radical cation clusters
Hainam Do, Nicholas A. Besley
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
The X–CY (X = O/F, Y = O/S/F/Cl/Br/N/P) ‘carbon bond’ and hydrophobic interactions
Devendra Mani, E. Arunan
Phys. Chem. Chem. Phys., Vol: 15, No: 34 , published: 14 September 2013
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
Stefan Grimme, Marc Steinmetz
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
From hydrogen bond donor to acceptor: the effect of ethanol fluorination on the first solvating water molecule
Matthias Heger, Tina Scharge, Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds
Goar Sánchez-Sanz, Cristina Trujillo, Mohammad Solimannejad, Ibon Alkorta, José Elguero
Phys. Chem. Chem. Phys., Vol: 15, No: 34 , published: 14 September 2013
Energy transfer in coumarin-sensitised lanthanide luminescence: investigation of the nature of the sensitiser and its distance to the lanthanide ion
Julien Andres, Anne-Sophie Chauvin
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Stepwise versus pseudo-concerted two-electron-transfer in a triarylamine–iridium dipyrrin–naphthalene diimide triad
Johannes H. Klein, Travis L. Sunderland, Christina Kaufmann, Marco Holzapfel, Alexander Schmiedel, Christoph Lambert
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
Kenichiro Saita, Michael G. D. Nix, Dmitrii V. Shalashilin
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Mapping multidimensional excited state dynamics using pump-impulsive-vibrational-spectroscopy and pump-degenerate-four-wave-mixing
Jan Philip Kraack, Amir Wand, Tiago Buckup, Marcus Motzkus, Sanford Ruhman  
Phys. Chem. Chem. Phys., Vol: 15, No: 34 , published: 14 September 2013
Measurement of the ν2 fundamental band of H3+
Kuo-Yu Wu, Yu-Hung Lien, Chun-Chieh Liao, Yan-Rung Lin, and Jow-Tsong Shy
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 12 September 2013
Emergence of molecular chirality by vibrational Raman scattering
Farhad Taher Ghahramani and Afshin Shafiee
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 3 , published: 09 September 2013
Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction
Mircea Oltean, George Mile, Mihai Vidrighin, Nicolae Leopold and Vasile Chiş
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
Experimental and theoretical studies of CO2 spectra for planetary atmosphere modelling: region 600–9650 cm−1 and pressures up to 60 atm
Nikolai N. Filippov, Ruslan E. Asfin, Tatiana N. Sinyakova, Ivan M. Grigoriev, Tatiana M. Petrova, Alexandr M. Solodov, Alexandr A. Solodov and Jeanna V. Buldyreva
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
Determination of orientations of aromatic groups in self-assembled peptide fibrils by polarised Raman spectroscopy
José C. Rodríguez-Pérez, Ian W. Hamley and Adam M. Squires
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
Механизмы перегруппировок замещенных тиоциклопропенов
Г. А. Душенко, И. Е. Михайлов, О. И. Михайлова, Р. М. Миняев, В. И. Минкин
Докл. РАН, Vol: 452, No: 2 , published: 01 September 2013
Структурные параметры гидратации цвиттер-иона аланина по данным метода интегральных уравнений в приближении RISM
М. В. Федотова, О. А. Дмитриева
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
Кристаллическое строение и люминесцентные свойства 4-(4-бензоилокси-2-гидроксифенил)-6-фенил-2,2-дифтор-1,3,2-диоксаборина
Б. В. Буквецкий, Е. В. Федоренко, А. Г. Мирочник
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
Редокс-активные ферроцен-модифицированные пиримидины и аденин как противоопухолевые агенты: структура, разделение энантиомеров, ингибирование синтеза ДНК в опухолевых клетках
Л. В. Снегур, С. И. Зыкова, А. А. Сименел, Ю. С. Некрасов , З. А. Старикова, С. М. Перегудова, М. М. Ильин, В. В. Качала, И. К. Свиридова, Н. С. Сергеева
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
Синтез и исследование структуры каркасных металлосилоксанов с парными сочетаниями 3d-переходных и щелочноземельных металлов
Н. В. Сергиенко, Н. В. Черкун, А. А. Корлюков, А. А. Сочихин, В. Д. Мякушев, Т. В. Стрелкова, Б. Г. Завин
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
3-(Полинитрометил-ONN-азокси)-4-гидроксифуразаны и некоторые их производные
В. В. Парахин, О. А. Лукьянов
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
Абсолютная конфигурация (+)- и (–)-1-фенилундец-4-ин-3-олов. Синтез (R)-4-додеканолида — компонента защитного секрета жука Bledius mandibullaris
А. Л. Власюк, В. А. Вобликова, Г. Д. Гамалевич, Э. П. Серебряков
Изв. РАН. Сер. хим., Vol: 2013, No: 9 , published: 01 September 2013
Structures and nonlinear optical properties of the endohedral metallofullerene-superhalogen compounds Li@C60–BX4 (X = F, Cl, Br)
Shu-Jian Wang, Ying Li, Yin-Feng Wang, Di Wu and Zhi-Ru Li
Phys. Chem. Chem. Phys., Vol: 15, No: 31 , published: 21 August 2013
Deconstructing RNA: optical measurement of composition and structure
Alison J. Hobro, Daron M. Standley, Shandar Ahmad and Nicholas I. Smith
Phys. Chem. Chem. Phys., Vol: 15, No: 31 , published: 21 August 2013
Isomerization barriers for the disrotatory and conrotatory isomerizations of 3-aza-benzvalene and 3,4-diaza-benzvalene to pyridine and pyridazine
Jeffrey D. Veals, Steven R. Davis
Phys. Chem. Chem. Phys., Vol: 15, No: 32 , published: 18 August 2013
The structural and electronic properties of tubular gold clusters with a spinal support
Priyanka and Keya Dharamvir
Phys. Chem. Chem. Phys., Vol: 15, No: 29 , published: 07 August 2013
Синтез, строение и свойства полиядерных оксометоксидов молибдена(V,VI) с магнием
Ю. В. Манакин, Д. А. Кузнецов, И. В. Федянин, К. А. Лысенко, Н. В. Ковалева, А. В. Куликов, Т. А. Баженова
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Необычная кристаллическая и молекулярная структура иминохиноидного комплекса палладия Pd2Cl2(PPh3)2L (L = N,N´-ди(4-трихлорметил-4-метилциклогекса-2,5-диен-1-илиден)гидразин)*
З. А. Старикова
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Диорганилдителлуриды с внутримолекулярными координационными связями: cинтез и структура ди(4,6-диметил-2-пиримидинил)дителлурида
А. В. Борисов, Ж. В. Мацулевич, В. К. Османов, Г. Н. Борисова, А. О. Чижов, Г. З. Мамедова, А. М. Магеррамов, Р. Р. Айсин, В. Н. Хрусталев
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Взаимодействия анион···π-система в кристаллах бромида 4-амино-1-(β-фенилэтил)-1,2,4-триазолия
С. В. Шишкина, Р. И. Зубатюк, Л. И. Кучеренко, Н. В. Парнюк, И. А. Мазур, Г. В. Георгиевский, О. В. Шишкин
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Квантово-химическое изучение диссоциации связи Сспиро—О в молекулах спиропиранов
С. М. Алдошин, К. В. Боженко, А. Н. Утенышев
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Первые комплексы MnIII с тетрадентатными (N2O2) основаниями Шиффа и трицианометанидом: синтез, кристаллическая структура и магнитные свойства
В. А. Копотков, С. В. Симонов, О. В. Коплак, А. И. Дмитриев, Э. Б. Ягубский
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез и строение бис-иминов 2,2´-диаминодифенилдителлурида
И. С. Васильченко, И. Г. Бородкина, А. С. Бурлов, Н. В. Карпова, Г. М. Абакаров, К. А. Лысенко, Г. С. Бородкин, И. Е. Уфлянд, А. Д. Гарновский, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Кристаллическая структура пероксосольватов пиридинмонокарбоновых кислот
А. Г. Медведев, А. А. Михайлов, П. В. Приходченко, Т. А. Трипольская, О. Лев, А. В. Чураков
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Удобный способ получения и пространственное строение 2-арил-2-оксо-2-фенилбензо[e]-1,4,2-оксазафосфинанов
М. Н. Димухаметов, В. Ф. Миронов, Е. В. Миронова, Д. Б. Криволапов, А. Б. Добрынин, И. А. Литвинов, Р. З. Мусин
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Экспериментальное и теоретическое исследование топологических и энергетических характеристик кристалла 3,6-ди-трет-бутил-2-фенил-1,3,2-бензодиоксаборола
Г. К. Фукин, М. А. Самсонов, Е. В. Баранов, А. В. Малеева, А. В. Пискунов, В. К. Черкасов
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез и строение диэтил-(1-бензилоксикарбониламино-1-карборанил-3,3,3-трифторпропил)фосфоната
С. В. Тимофеев, Е. А. Приказнова, З. А. Старикова, С. Н. Осипов, В. И. Брегадзе
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Preparation, Crystal Structure, and Spectroscopic, Chemical, and Electrochemical Properties of (2E,4E)-1-(3-Guaiazulenyl)-4-(2-thienyl)-1,3-butadiene
Shin-ichi Takekuma, Norihito Kobayashi, Toshie Minematsu, Hideko Takekuma
Bull. Chem. Soc. Jpn., Vol: 86, No: 8 , published: 01 August 2013
Аддукты бис(салицилальдиминатов)кобальта(II) и редокс-активного феноксазин-1-она: синтез, строение и магнитные свойства
М. Ю. Антипин, Е. П. Ивахненко, Ю. В. Кощиенко, П. А. Князев, М. С. Коробов, А. В. Чернышев, К. А. Лысенко, А. Г. Стариков, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез, строение и люминесцентные свойства октаэдрического кластерного комплекса молибдена [Mo6I8(SC6F4H)6]2
М. Н. Соколов, М. А. Михайлов, А. В. Вировец, К. А. Брылев, Р. А. Бредихин, А. М. Максимов, В. Е. Платонов, В. П. Федин
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Магнитно-структурная корреляция для комплексов Gd с мостиковым кислородом
П. С. Коротеев, Н. Н. Ефимов, Ж. В. Доброхотова, И. Г. Фомина, А. Б. Илюхин, И. Л. Еременко, В. М. Новоторцев
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Бисалкильный комплекс иттрия, содержащий новый тридентатный амидинатный лиганд: синтез и строение
М. В. Яковенко, А. В. Черкасов, Г. К. Фукин, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Межатомные взаимодействия в кристалле (C4H11N2)2(C4H12N2)[Mo(CN)8]: сравнение двух методологий
А. В. Вологжанина, К. А. Лысенко
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Кристаллы комплекса CuII с нитронил- и иминонитроксилом, проявляющие механическую активность
Е. В. Третьяков, С. В. Фокин, Е. Ю. Фурсова, О. В. Кузнецова, Г. В. Романенко, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез и строение комплексов магния, кальция, европия, галлия и цинка с аценафтендииминовыми лигандами
И. Л. Федюшкин, А. А. Скатова, Н. Л. Базякина, В. А. Чудакова, Н. М. Хвойнова, А. С. Никипелов, О. В. Еременко, А. В. Пискунова, Г. К. Фукин, К. А. Лысенко
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Комплексообразование тримерных 3,5-бис(трифторметил)-пиразолатов меди(I) и серебра(I) с амин-бораном
А. А. Титов, Е. А. Гусева, А. Ф. Смольяков, Ф. М. Долгушин, О. А. Филиппов, И. Е. Голуб, А. И. Крылова, Г. М. Бабахина, Л. М. Эпштейн, Е. С. Шубина
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез и строение комплексов уранила с дианионами малоновой кислоты
В. Н. Сережкин, М. С. Григорьев, А. В. Вологжанина, Я. А. Медведков, Л. Б. Сережкина
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Структурные особенности гомологического ряда клеточных комплексов железа(II) с реберными глиоксиматными, метилглиоксиматными и диметилглиоксиматными хелатными фрагментами
Я. З. Волошин, А. С. Белов, З. А. Старикова, А. В. Вологжанина
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Внутри- и межмолекулярные координационные взаимодействия в растворе с участием пентакоординированных фторсиланов на основе пролина
А. А. Николин, О. В. Кузнецова, Д. Е. Архипов, Е. П. Крамарова, А. Г. Шипов, А. Н. Егорочкин, А. А. Корлюков, Ю. И. Бауков, Вад. В. Негребецкий
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез новых заряд-компенсированных производных бис(1,2-дикарболлид)кобальта
И. Д. Косенко, И. А. Лобанова, З. А. Старикова, В. И. Брегадзе
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Первые медькарборановые коммо-кластеры на основе среднего nido-5,6-С2В8Н12-карборана и молекулярная структура [Ph3PEt][commo-9,9´-Cu(nido-7,8-C2B8H11)2]
Ф. М. Долгушин, Е. В. Балагурова, И. В. Писарева, И. А. Годовиков, И. Г. Бараковская, И. Т. Чижевский
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез и структура новых полиядерных комплексов кобальта(II) с анионами 3,5-ди-трет-бутилбензойной кислоты
Е. Н. Егоров, М. А. Кискин, А. А. Сидоров, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Первый пример структурно-охарактеризованного комплекса алюминия(III) с тетра-15-краун-5-фталоцианином
Л. А. Лапкина, С. Е. Нефедов, Ю. Г. Горбунова, А. Ю. Цивадзе
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Синтез 12-вершинных смешаннолигандных клозо-кобальткарборановых комплексов и молекулярная структура [3,3-(Ph2P(CH2)2PPh2)-3-Cl-closo-3,1,2-CoC2B9H11]
А. П. Тюрин, А. Ф. Смольяков, Ф. М. Долгушин, И. А. Годовиков, И. Т. Чижевский
Изв. РАН. Сер. хим., Vol: 2013, No: 8 , published: 01 August 2013
Structural investigation of microhydrated thymine clusters and vibrational study of isolated and aqueous forms of thymine using DFT level of theory
Sandrine Thicoipe, Philippe Carbonnière, Claude Pouchan
Phys. Chem. Chem. Phys., Vol: 15, No: 28 , published: 28 July 2013
Periodic decay in the photoisomerisation of p-aminoazobenzene
José A. Gámez, Oliver Weingart, Axel Koslowski, Walter Thiel
Phys. Chem. Chem. Phys., Vol: 15, No: 28 , published: 28 July 2013
The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy
Nathan A. Seifert, Amanda L. Steber, Justin L. Neill, Cristóbal Pérez, Daniel P. Zaleski, Brooks H. Pate, Alberto Lesarri
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Vibrational signatures of Watson–Crick base pairing in adenine–thymine mimics
Yevgeniy Nosenko, Maksim Kunitski, Tina Stark, Michael Göbel, Pilarisetty Tarakeshwar, Bernhard Brutschy
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray, Timothy Clark
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Time-resolved photoelectron spectroscopy of adenine and adenosine in aqueous solution
Franziska Buchner, Hans-Hermann Ritze, Jan Lahl, Andrea Lübcke
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Intramolecular halogen–halogen bonds?
Mikael P. Johansson, Marcel Swart
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine: keto-N7H and keto-N9H tautomers
Xugeng Guo, Zhenggang Lan, Zexing Cao
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations
Nidal Saleh, Samia Zrig, Thierry Roisnel, Laure Guy, Radovan Bast, Trond Saue, Benoît Darquié, Jeanne Crassous
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
Femtisecond single-mole infrared spectroscopy of molecular clusters
M. A. Suhm,  F. Kollipost
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
Stimuli-responsive pyrimidine ring rotation in copper complexes for switching their physical properties
Michihiro Nishikawa, Shoko Kume, Hiroshi Nishihara
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
Квантово-химическое исследование кинетики и механизма образования цепных оксидов углерода в газофазных реакциях монооксида углерода с молекулярным углеродом C2
Ю. А. Колбановский, Ю. А. Борисов, А. М. Цедилин
Докл. РАН, Vol: 451, No: 2 , published: 11 July 2013
Новый димерный комплекс бис(гексафторацетилацетоната) бария с триглимом: синтез, строение, летучесть
А. М. Макаревич, Д. М. Цымбаренко, И. П. Малкерова, А. С. Алиханян, Н. П. Кузьмина
Докл. РАН, Vol: 451, No: 2 , published: 11 July 2013
Intramolecular energy transfer, entanglement, and decoherence in molecular systems
Liangjun Zhai (翟良君) and Yujun Zheng (郑雨军)
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 88, No: 1 , published: 08 July 2013
The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations
O. Pirali, M. Goubet, T. R. Huet, R. Georges, P. Soulard, P. Asselin, J. Courbe, P. Roy and M. Vervloet
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+
Tibor Furtenbacher, Tamás Szidarovszky, Csaba Fábri and Attila G. Császár  
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase
Jieming Cui, Guanjun Wang, Xiaojie Zhou, Chaoxian Chi, Zhen Hua Li, Zhipan Liu and Mingfei Zhou
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)
Michiko Atsumi, Roland Lindh, Leticia González, Christophe Gourlaouen and Chantal Daniel
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT
Éric Brémond, Marta E. Alberto, Nino Russo, Gino Ricci, Ilaria Ciofini and Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues
Sergei D. Ivanov, Alexander Witt and Dominik Marx
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study
Lei Liu Zeonjuk, Nina Vankova, Carsten Knapp, Detlef Gabel and Thomas Heine
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex
Yosra Ajili, Kamel Hammami, Nejm Eddine Jaidane, Mathieu Lanza, Yulia N. Kalugina, François Lique and Majdi Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol–dimethylamine complex
Lin Du, Kasper Mackeprang and Henrik G. Kjaergaard
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
An ab initio variationally computed room-temperature line list for 32S16O3
Daniel S. Underwood, Jonathan Tennyson and Sergei N. Yurchenko
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation
O. Yazidi and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
Patrick Meier, Greg Bellchambers, Julian Klepp, Frederick R. Manby and Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
New insights into the semiclassical Wigner treatment of photodissociation dynamics
W. Arbelo-González, L. Bonnet and A. García-Vela
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
Ha Vinh Lam Nguyen, Halima Mouhib, Sebastian Klahm, Wolfgang Stahl and Isabelle Kleiner
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
Melanie Schnell, Undine Erlekam, P. R. Bunker, Gert von Helden, Jens-Uwe Grabow, Gerard Meijer and Ad van der Avoird
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Molecular spectroscopy and dynamics: a polyad-based perspective
Michel Herman and David S. Perry
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation
Ian H. Godtliebsen and Ove Christiansen
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1
Michaël Rey, Andrei V. Nikitin and Vladimir G. Tyuterev
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12CH4
A. V. Nikitin, V. Boudon, Ch. Wenger, S. Albert, L. R. Brown, S. Bauerecker and M. Quack
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Chirality-dependent balance between hydrogen bonding and London dispersion in isolated (±)-1-indanol clusters
Jonas Altnöder, Aude Bouchet, Juhyon J. Lee, Katharina E. Otto, Martin A. Suhm and Anne Zehnacker-Rentien
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Effects of hydrogen dissociation on the infrared emission spectra of naphthalene: theoretical modeling
Cyril Falvo, Hela Friha, Thomas Pino, Zoubeida Dhaouadi, Pascal Parneix, Florent Calvo and Philippe Bréchignac
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Соединения со связью медь(II)–углерод: ЭПР-спектроскопия и квантовая химия
О. И. Громов, Е. Н. Голубева, Г. М. Жидомиров, М. Я. Мельников
Докл. РАН, Vol: 451, No: 1 , published: 01 July 2013
Синтез новых α-аминофосфонатов, содержащих пространственно-затрудненные фенольные фрагменты, на основе реакции 3,5-ди(трет-бутил)-4-оксо-2,5-циклогексадиенилиденметилфосфонатов с алифатическими аминами
Э. М. Гибадуллина, Т. Р. Шаехов, А. К. Бадртдинов, Ю. К. Воронина, А. Р. Бурилов
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
A DFT Analysis of the Molecular Structures of Nitrophenoxathiin Compounds
Iman A. Gad El-karim
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Magnesium-Doped Manganese Oxide with Lithium Ion-Sieve Property: Lithium Adsorption from Salt Lake Brine
Ramesh Chitrakar, Yoji Makita, Kenta Ooi, Akinari Sonoda
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Theoretical Studies on Proton Transfer in Ammonium Nitrate Monomer and Dimer
Jo Takeuchi, Yoshihiro Masuda, Richard Clark, Kyozaburo Takeda
Jpn. J. Appl. Phys., Vol: 52, No: 7R , published: 01 July 2013
Проблемы стереоселективности в реакциях [2+2]-циклодимеризации норборнадиена, катализируемой гидридными комплексами никеля(I). Теоретические аспекты
Р. С. Шамсиев, Ха Нгок Тхиен, В. Р. Флид
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
Synthesis and Characterization of Oxygen/Sulfur-Bridged Incomplete Cubane-Type Clusters, [M3S4(Tpe)3]+ and [M3OS3(Tpe)3]+ (M = Mo and W), and a Mixed-Metal Cubane-Type Cluster, [Mo3PdS4Cl(Tpe)3]
Ryouichi Yoshida, Takashi Shibahara, Haruo Akashi
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Microwave and submillimeter molecular transitions and their dependence on fundamental constants
Mikhail G. Kozlov, Sergei A. Levshakov
Annalen der Physik , Vol: 525, No: 7 , published: 01 July 2013
Raman spectra of carbyne-fullerene structures
N. N. Mel’nik, D. Yu. Korobov, O. S. Plyashechnik, V. V. Savranskii
Кpатк. сообщ. по физ. ФИAН, Vol: 2013, No: 7 , published: 01 July 2013
Взаимодействие диоксида азота с нитрокомплексом тетрафенилпорфирината железа, содержащим транс-1-метилимидазольный лиганд
А. А. Оганесян, М. М. Меграбян, Т. С. Куртикян
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
Получение и реакционная способность металлосодержащих мономеров Сообщение 72.* Получение, структура и свойства мономерных и полимерных ацетиленкарбоксилатов металлов и нанокомпозитов на их основе
В. А. Шершнев, Г. И. Джардималиева, Д. П. Кирюхин, В. А. Жорин, А. Д. Помогайло
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
PSiP-Pincer Type Palladium-Catalyzed Dehydrogenative Borylation of Alkenes and 1,3-Dienes
Naohiro Kirai, Shoichiro Iguchi, Tatsuyoshi Ito, Jun Takaya, Nobuharu Iwasawa
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Tetranuclear Hafnium(IV) and Zirconium(IV) Cationic Complexes Sandwiched between Two Di-Lacunary Species of α-Keggin Polyoxometalates: Lewis Acid Catalysis of the Mukaiyama–Aldol Reaction
Kenji Nomiya, Kazuaki Ohta, Yoshitaka Sakai, Taka-aki Hosoya, Atsushi Ohtake, Akira Takakura, Satoshi Matsunaga
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Annulation of 2H-Pyran onto 1-Oxa- or 1-Azacyclohexane-2,4-diones and Their Analogues via Sequential Condensation with α-Substituted Enals and 6π-Electrocyclization
Md. Imran Hossain, Elkhabiry Shaban, Taku Ikemi, Wei Peng, Hiroyuki Kawafuchi, Tsutomu Inokuchi
Bull. Chem. Soc. Jpn., Vol: 86, No: 7 , published: 01 July 2013
Новый тип радикальных реакций: изомеризация радикала с его согласованной фрагментацией
Е. Т. Денисов
Изв. РАН. Сер. хим., Vol: 2013, No: 7 , published: 01 July 2013
Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)
Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin, Wei-Ping Hu
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Spontaneous sulfur dioxide activation by Group V metal (V, Nb, Ta) atoms in excess argon at cryogenic temperatures
Xing Liu, Xuefeng Wang, Qiang Wang, Lester Andrews
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications
Tapta Kanchan Roy, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Structures of hydrogen bond networks formed by a few tens of methanol molecules in the gas phase: size-selective infrared spectroscopy of neutral and protonated methanol clusters
Tomohiro Kobayashi, Ryunosuke Shishido, Kenta Mizuse, Asuka Fujii, Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Changing the shape of molecular ions: photoisomerization action spectroscopy in the gas phase
B. D. Adamson, N. J. A. Coughlan, R. E. Continetti, E. J. Bieske
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
The Distorted Tropane of Scopoline
Patricia Écija, Emilio J. Cocinero, Alberto Lesarri, Francisco J. Basterretxea, José A. Fernández,  Fernando Castaño
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Fluorine Substitution Effects on Flexibility and Tunneling Pathways: The Rotational Spectrum of 2-Fluorobenzylamine
Camilla Calabrese, Assimo Maris, Luca Evangelisti, Walther Caminati, Sonia Melandri
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Electronic flux densities in vibrating H2+ in terms of vibronic eigenstates
Jhon Fredy Pérez-Torres
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 6 , published: 24 June 2013
Experimental and First-Principles Characterization of Functionalized Magnetic Nanoparticles
Georgios S. E. Antipas, Eleftherios Statharas, Philippos Tserotas, Nikolaos Papadopoulos, E. Hristoforou
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Experimental observation of C60 LUMO splitting in the C602− dianions due to the Jahn–Teller effect. Comparison with the C60˙ radical anions
Dmitri V. Konarev, Alexey V. Kuzmin, Sergey V. Simonov, Evgeniya I. Yudanova, Salavat S. Khasanov, Gunzi Saito and Rimma N. Lyubovskaya
Phys. Chem. Chem. Phys., Vol: 15, No: 23 , published: 21 June 2013
Mechanisms behind sulfur promoted oxidation of methane
Djamela Bounechada, Sheedeh Fouladvand, Lisa Kylhammar, Torben Pingel, Eva Olsson, Magnus Skoglundh, Johan Gustafson, Marco Di Michiel, Mark A. Newton and Per-Anders Carlsson
Phys. Chem. Chem. Phys., Vol: 15, No: 22 , published: 14 June 2013
Tip enhanced Raman spectroscopy (TERS) as a probe for the buckling distortion in silicene
Deepthi Jose, A. Nijamudheen and Ayan Datta
Phys. Chem. Chem. Phys., Vol: 15, No: 22 , published: 14 June 2013
The electronic structure of pyracene: a spectroscopic and computational study
Johannes Auerswald, Bernd Engels, Ingo Fischer, Thiemo Gerbich, Jörg Herterich, Anke Krueger, Melanie Lang, Hans-Christian Schmitt, Christof Schon, Christof Walter
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
Investigation by two-color IR dissociation spectroscopy of Hoogsteen-type binding in a metalated nucleobase pair mimic
Yevgeniy Nosenko, Fabian Menges, Christoph Riehn, Gereon Niedner-Schatteburg
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
Structure–property relationship of extended π-conjugation of ancillary ligands with and without an electron donor of heteroleptic Ru(II) bipyridyl complexes for high efficiency dye-sensitized solar cells
Maqbool Hussain, Ahmed El-Shafei, Ashraful Islam, Liyuan Han  
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 June 2013
Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone
Stefano Turchini, Daniele Catone, Nicola Zema, Giorgio Contini, Tommaso Prosperi, Piero Decleva, Mauro Stener, Flaminia Rondino, Susanna Piccirillo, Kevin C. Prince,  Maurizio Speranza
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Electronic Structures and Energies of Fe2(CO)n (n=0–9)
Qiang Li, Yan-Ni Li, Tao Wang, Sheng-Guang Wang, Chun-Fang Huo, Yong-Wang Li, Jianguo Wang, Haijun Jiao
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Enhancement of the Quinoidal Character for Smaller [n]Cycloparaphenylenes Probed by Raman Spectroscopy
Mamoru Fujitsuka, Takahiro Iwamoto, Eiichi Kayahara, Shigeru Yamago, Tetsuro Majima
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Influence of the Li⋅⋅⋅π Interaction on the H/X⋅⋅⋅π Interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) Complexes
Yanli Zeng, Wenjie Wu, Xiaoyan Li, Shijun Zheng,  Lingpeng Meng
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive Picture
M. Hassan Khodabandeh, Hamid Reisi, Mehdi D. Davari, Karim Zare, Mansour Zahedi,  Gilles Ohanessian
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Enhancement of the Quinoidal Character for Smaller [n]Cycloparaphenylenes Probed by Raman Spectroscopy
Mamoru Fujitsuka, Takahiro Iwamoto, Eiichi Kayahara, Shigeru Yamago, Tetsuro Majima
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Magic Numbers in the Solvation of the Propofol Dimer
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Analyzing the Vibrational Signatures of Thiophenol Adsorbed on Small Gold Clusters by DFT Calculations
Conrard Giresse Tetsassi Feugmo, Vincent Liégeois
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Mechanism and Nature of the Different Viscosity Sensitivities of Hemicyanine Dyes with Various Heterocycles
Jianfang Cao, Chong Hu, Fei Liu, Wen Sun, Jiangli Fan, Fengling Song, Shiguo Sun,  Xiaojun Peng
ChemPhysChem., Vol: 14, No: 8 , published: 03 June 2013
Construction of a Synchrotron-Radiation Vacuum-Ultraviolet Circular-Dichroism Spectrophotometer and Its Application to the Structural Analysis of Biomolecules
Koichi Matsuo, Kunihiko Gekko
Bull. Chem. Soc. Jpn., Vol: 86, No: 6 , published: 01 June 2013
A Redox-Active, Amphoteric Pyrogallolaldehyde Derivative: Electrochemical Characterization and Schiff Base Formation for Constructing Multifunctional Salphen Complexes
Hajime Shingai, Hirohiko Houjou, Isao Yoshikawa, Koji Araki
Bull. Chem. Soc. Jpn., Vol: 86, No: 6 , published: 01 June 2013
Polymorphism of 4′-Diethylamino-3-hydroxyflavone
Kazuyuki Hino, Kiyohiko Nakajima, Miyoko Kawahara, Kazuki Furukawa, Hiroshi Sekiya
Bull. Chem. Soc. Jpn., Vol: 86, No: 6 , published: 01 June 2013
Структура и свойства кристаллов совместной кристаллизации тринитротолуола и 2,4,6,8,10,12-гексанитро-2,4,6,8,10,12-гексаазаизовюрцитана
С. М. Алдошин, З. Г. Алиев, Т. К. Гончаров, А. И. Казаков, Ю. М. Милехин, Н. А. Плишкин, Н. И. Шишов
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
2-Нитрометил-2-трихлорметил-1,3-бензодиоксолы и 2-нитрометил-2-трихлорметил-1,3-бензоксазолины: синтез и строение
С. В. Макаренко, Е. В. Стукань, К. А. Лысенко, И. В. Ананьев, В. М. Берестовицкая
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Синтез, структура и свойства новых производных спирооксиндолодибензодиазепина
Ж. И. Орлова , Л. Ю. Ухин, К. Ю. Супоницкий, Е. Н. Шепеленко, Л. В. Белоусова, Г. С. Бородкин, О. С. Попова
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Cинтез, структура и биологические свойства замещенных [16α,17α]циклопропапрегн-4-ен-3,20-дионов
И. С. Левина, Л. Е. Куликова, Е. В. Шулишов, Ю. В. Томилов, А. Н. Смирнов
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
A New Facile Two-Step Synthetic Procedure of 1,1′-Diaminoferrocene
Mohammad A. Abdulmalic, Tobias Rüffer
Bull. Chem. Soc. Jpn., Vol: 86, No: 6 , published: 01 June 2013
Реакции 1,3-диполярного циклоприсоединения η6-(арен)хромтрикарбонильных комплексов нитронов со стиролом и η6-(стирол)хромтрикарбонилом
А. Н. Артемов, Е. В. Сазонова, Н. Ю. Заровкина
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Влияние гистидина на сенсибилизированную генерацию синглетного кислорода в комплексах с хлорофиллом
Г. И. Кобзев, А. В. Лобанов, К. С. Давыдов
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Vibrational Mode Assignment in the Terahertz Frequency Region by Isotope Shift: Anthracene in Solid State
Ohki Kambara, Carlito S. Ponseca, Jr., Keisuke Tominaga, Jun-ichi Nishizawa, Tetsuo Sasaki, Houng-Wei Wang, Michitoshi Hayashi
Bull. Chem. Soc. Jpn., Vol: 86, No: 6 , published: 01 June 2013
Новые ациклические аминокарбеновые комплексы палладия(II) — удобные катализаторы кросс-сочетания Соногаширы и Сузуки
Е. А. Валишина, Т. М. Буслаева, К. В. Лузянин
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Реакция азидов органических кислот с вторичными аминами в присутствии ацетата меди(II)
А. В. Будруев, Д. Ю. Синягина
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Полидентатные лиганды на основе клозо-декаборатного аниона для синтеза комплексов гадолиния(III)
С. С. Акимов, Е. Ю. Матвеев, А. С. Кубасов, Г. А. Разгоняева, К. Ю. Жижин, Н. Т. Кузнецова
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
Расщепление сульфофталидного цикла и образование флуоренильных cтруктур при термолизе полидифениленсульфофталида
Н. М. Шишлов, С. Л. Хурсан, Ш. С. Ахметзянов
Изв. РАН. Сер. хим., Vol: 2013, No: 6 , published: 01 June 2013
On structure and bonding of lanthanoid trifluorides LnF3 (Ln = La to Lu)
Wei Xu, Wen-Xin Ji, Yi-Xiang Qiu, W. H. Eugen Schwarz, Shu-Guang Wang
Phys. Chem. Chem. Phys., Vol: 15, No: 20 , published: 28 May 2013
A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes
Jan Vícha, Michael Patzschke, Radek Marek
Phys. Chem. Chem. Phys., Vol: 15, No: 20 , published: 28 May 2013
Eosin Y-sensitized graphitic carbon nitride fabricated by heating urea for visible light photocatalytic hydrogen evolution: the effect of the pyrolysis temperature of urea
Junying Xu, Yuexiang Li, Shaoqin Peng, Gongxuan Lu,  Shuben Li
Phys. Chem. Chem. Phys., Vol: 15, No: 20 , published: 28 May 2013
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
Lars Goerigk, Amir Karton, Jan M. L. Martin, Leo Radom
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Low-lying excited-states of 5-benzyluracil
Marco Micciarelli, Carlo Altucci, Bartolomeo Della Ventura, Raffaele Velotta, Valer Toşa, Adán B. Gónzalez Pérez, Martin Pérez Rodríguez, Ángel R. de Lera, Attila Bende
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Ligand strain and conformations in a family of Fe(II) spin crossover hexadentate complexes involving the 2-pyridylmethyl-amino moiety: DFT modelling
Galina S. Matouzenko, Serguei A. Borshch, Volker Schünemann, Juliusz A. Wolny
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop-Gericke, Robert Schlögl, Frank Neese
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Rotational spectroscopy meets theory
Cristina Puzzarini
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Azidoacetylene – interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations
Dominik Oschetzki, Xiaoqing Zeng, Helmut Beckers, Klaus Banert, Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Ultrafast photoinduced dynamics of halogenated cyclopentadienes: observation of geminate charge-transfer complexes in solution
T. J. A. Wolf, O. Schalk, R. Radloff, G. Wu, P. Lang, A. Stolow, A.-N. Unterreiner
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Non-bonding interactions and internal dynamics in CH2F2H2CO: a rotational and model calculations study
Qian Gou, Gang Feng, Luca Evangelisti, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
Jan-Michael Mewes, Andreas Dreuw
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Comparing molecular photofragmentation dynamics in the gas and liquid phases
Stephanie J. Harris, Daniel Murdock, Yuyuan Zhang, Thomas A. A. Oliver, Michael P. Grubb, Andrew J. Orr-Ewing, Gregory M. Greetham, Ian P. Clark, Michael Towrie, Stephen E. Bradforth, Michael N. R. Ashfold  
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Potential energy surfaces for ground and excited electronic states of the CF3I molecule and their relevance to its A-band photodissociation
Aleksey B. Alekseyev, Heinz-Peter Liebermann, Robert J. Buenker
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Rovibrational states of ClHCl isotopologues up to high J: a joint theoretical and spectroscopic investigation
Peter Sebald, Rainer Oswald, Peter Botschwina, Kentarou Kawaguchi
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Modeling environment effects on spectroscopies through QM/classical models
Benedetta Mennucci
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas, Martin Brehm, Reinhold Fligg, Peter Vöhringer, Barbara Kirchner
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase
Florian Schinle, Paul E. Crider, Matthias Vonderach, Patrick Weis, Oliver Hampe, Manfred M. Kappes
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2
Kai Welke, Hiroshi C. Watanabe, Tino Wolter, Michael Gaus, Marcus Elstner
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Низкобарьерное концертное электрофильное ароматическое замещение под действием триоксида серы
А. С. Морковник, А. Р. Акопова
Докл. РАН, Vol: 450, No: 2 , published: 11 May 2013
Квантово-химическое исследование активации C–H-связи в метане и метаноле кверцетиновыми комплексами Au(I) в мягких условиях
Н. Г. Никитенко, А. Ф. Шестаков
Докл. РАН, Vol: 450, No: 2 , published: 11 May 2013
Theoretical Study of the Inversion Motion of the Ammonia Cation with Subfemtosecond Resolution for High-Harmonic Spectroscopy
Johann Förster, Alejandro Saenz
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Two-Pulse Control of Large-Amplitude Vibrations in H2+
Bo Y. Chang, Seokmin Shin, Alicia Palacios, Fernando Martín, Ignacio R. Sola
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
Attosecond Nuclear Dynamics in the Ammonia Cation: Relation between High-Harmonic and Photoelectron Spectroscopies
Peter Michael Kraus, Hans Jakob Wörner
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
C–F Bond Breaking through Aromatic Nucleophilic Substitution with a Hydroxo Ligand Mediated via Water Bifunctional Activation
Pavel A. Dub, Hui Wang, Asuka Matsunami, Ilya D. Gridnev, Shigeki Kuwata, Takao Ikariya
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
Электронный перенос при сульфоксидировании и окислительной деструкции бензгидрилсульфидов трифторнадуксусной кислотой
А. Р. Акопова, А. С. Морковник, В. Н. Хрусталев, А. В. Бичеров
Изв. РАН. Сер. хим., Vol: 2013, No: 5 , published: 01 May 2013
Циклические гидроксамовые кислоты на основе α-аминокислот Сообщение 2.* Региоселективный синтез, кристаллическая структура и противоопухолевая активность спиропиперидин-имидазолидингидроксамовых кислот на основе глицина и DL-аланина
И. В. Выстороп, Н. П. Коновалова, Ю. В. Нелюбина, А. В. Черняк, Т. Е. Сашенкова, Е. Н. Климанова, А. Н. Утенышев, Б. С. Федоров, Г. В. Шилов, Р. Г. Костяновский
Изв. РАН. Сер. хим., Vol: 2013, No: 5 , published: 01 May 2013
Negative Charge and Solvent Effects on Electronic Excited-State Hydrogen Bonding of 2′-Deoxycytidine 5′-Monophosphate (dCMP) in Aqueous Solution
Xiaoyu Zhang, Weiping Zhang
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
Орбитальное упорядочение ионов Cu2+ в концентрированных водно-аммиачных растворах хлорида, сульфата и ацетата меди по данным ЭПР
Н. Т. Васенин, В. Ф. Ануфриенко, Р. А. Шутилов, Г. А. Зенковец, А. А. Шубин, В. Ю. Гаврилов, В. Н. Пармон
Докл. РАН, Vol: 450, No: 1 , published: 01 May 2013
Синтез и структура (трикарболлид)иодидного комплекса иридия [(η-1-ButNH-1,7,9-C3B8H10)IrI2]2
Д. А. Логинов, A. М. Милосердов, З. А. Старикова, Й. Голуб, А. Р. Кудинов
Изв. РАН. Сер. хим., Vol: 2013, No: 5 , published: 01 May 2013
Preparation of Diastereomerically Pure and Mixed (S)-PhGly/BIPHEP/Ru(II) Complexes and Their Catalytic Behavior with Li2CO3 in Asymmetric Cyanosilylation of Benzaldehyde
Nobuhito Kurono, Taiki Katayama, Takeshi Ohkuma
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
Reaction of Binuclear Ruthenium–Fulvalene Intermediates Intramolecularly Bridged by Alkyl Disulfides
Hiroki Yasuhara, Kazuki Koga, Satoru Nakashima
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
Syntheses, Crystal Structures, and Photophysical Properties of Platinum(II) Complexes Containing a Disulfanenitrile Ligand
Hiroya Honda, Takayoshi Fujii, Junpei Kuwabara, Takaki Kanbara
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
The Study of Aggregation Properties of p-(n-Alkyl)-benzyl Polyoxyethylene Ether Carboxybetaine by Steady-State Fluorescence
DONG Lin-fang, CAO Xu-long, WANG Qi-wei, ZHANG Lei, ZHANG Lu, ZHAO Sui
Imag. Sci. and Photochem., Vol: 31, No: 3 , published: 01 May 2013
Identification of Hydrogen-Bonded Oligomers in Associating Liquid by 1H NMR: 1-Phenyl-1-cyclohexanol
Shigenori Nagatomo, Megumi Nobuhira, Yasuhisa Yamamura, Masato Sumita, Kazuya Saito
Bull. Chem. Soc. Jpn., Vol: 86, No: 5 , published: 01 May 2013
Probing the valence orbitals of transition metal–silicon diatomic anions: ZrSi, NbSi, MoSi, PdSi and WSi
K. Don Dasitha Gunaratne, Cuneyt Berkdemir, C. L. Harmon, A. W. Castleman
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Atmospheric chemistry of CF3O2: a theoretical study on mechanisms and pathways of the CF3O2 + IO reaction
Hongwei Li, Yizhen Tang, Rongshun Wang
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
On the nature of unusual intensity changes in the infrared spectra of the enfluraneacetone complexes
Wiktor Zierkiewicz, Robert Zaleśny,  Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Impact of long-range van der Waals forces on chiral recognition in a Cinchona alkaloid chiral selector system
Petr Milko, Jana Roithová, Kevin A. Schug, Karel Lemr
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
A model theoretical study on ligand exchange reactions of CooA
Toshimasa Ishida, Shigetoshi Aono
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects
Seiji Tsuzuki, Tadafumi Uchimaru, Akihiro Wakisaka, Taizo Ono, Takaaki Sonoda
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Protonated triplet-excited flavin resolved by step-scan FTIR spectroscopy: implications for photosensory LOV domains
Christian Thöing, Anna Pfeifer, Sergej Kakorin,  Tilman Kottke
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
Nanogap structures: combining enhanced Raman spectroscopy and electronic transport
Douglas Natelson, Yajing Li, Joseph B. Herzog
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Single-molecule surface-enhanced Raman spectroscopy: a perspective on the current status
Hae Mi Lee, Seung Min Jin, Hyung Min Kim, Yung Doug Suh
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Towards low-cost flexible substrates for nanoplasmonic sensing
Lakshminarayana Polavarapu, Luis M. Liz-Marzán
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Persistent misconceptions regarding SERS
Martin Moskovits
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Recent developments and future directions in SERS for bioanalysis
Mhairi M. Harper, Kristy S. McKeating, Karen Faulds
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Medical applications of surface-enhanced Raman scattering
Wei Xie, Sebastian Schlücker
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Plasmon enhanced spectroscopy
Ricardo F. Aroca
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
SERS-based immunoassay of tumor marker VEGF using DNA aptamers and silica-encapsulated hollow gold nanospheres
Juhui Ko, Sangyeop Lee, Eun Kyu Lee, Soo-Ik Chang, Lingxin Chen, Soo-Young Yoon, Jaebum Choo
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Improving correlated SERS measurements with scanning electron microscopy: an assessment of the problem arising from the deposition of amorphous carbon
Christine H. Moran, Xiaohu Xia, Younan Xia
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Raman enhancement by plasmonic excitation of structurally-characterized metal clusters: Au8, Ag8, and Cu8
Tomokazu Yasuike, Katsuyuki Nobusada
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Probing the dielectric response of graphene via dual-band plasmonic nanoresonators
Ye Xiao, Yan Francescato, Vincenzo Giannini, Mohsen Rahmani, Tyler R. Roschuk, Adam M. Gilbertson, Yannick Sonnefraud, Cecilia Mattevi, Minghui Hong, Lesley F. Cohen, Stefan A. Maier
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Comparative study of monotonically convergent optimization algorithms for the control of molecular rotation
Mamadou Ndong, Marc Lapert, Christiane P. Koch, and Dominique Sugny
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 16 April 2013
Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/− Clusters
Yan-Ni Li, Shengguang Wang, Tao Wang, Rui Gao,  Chun-Yu Geng, Yong-Wang Li,  Jianguo Wang, Haijun Jiao
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs
M. García-Revilla, E. Francisco, Paul L. A. Popelier, Angel Martín Pendás
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Molecular Switching Behavior in Isosteric DNA Base Pairs
A. K. Jissy, Sukanya Konar, Ayan Datta
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Theoretical Investigation of the Coupling between Hydrogen-Atom Transfer and Stacking Interaction in Adenine–Thymine Dimers
Giovanni Villani
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
Dan Lis, Julien Guthmuller, Benoît Champagne, Christophe Humbert, Bertrand Busson, André Peremans, Francesca Cecchet
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Structures and ionization energies of small lithium doped germanium clusters
Jorg De Haeck, Truong Ba Tai, Soumen Bhattacharyya, Hai Thuy Le, Ewald Janssens, Minh Tho Nguyen,  Peter Lievens
Phys. Chem. Chem. Phys., Vol: 15, No: 14 , published: 14 April 2013
Revised conformational assignments and conformational evolution of tyrosine by laser desorption supersonic jet laser spectroscopy
Yoko Shimozono, Kohei Yamada, Shun-ichi Ishiuchi, Koichi Tsukiyama, Masaaki Fujii
Phys. Chem. Chem. Phys., Vol: 15, No: 14 , published: 14 April 2013
Infrared multiple photon dissociation (IRMPD) spectroscopy of oxazine dyes
Robert J. Nieckarz, Jos Oomens, Giel Berden, Pavel Sagulenko, Renato Zenobi
Phys. Chem. Chem. Phys., Vol: 15, No: 14 , published: 14 April 2013
Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation
Stéphane Aloïse, Michel Sliwa, Guy Buntinx, Stéphanie Delbaere, Aurélie Perrier, François Maurel, Denis Jacquemin, Michinori Takeshita
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
Structural and energetic factors controlling the enantioselectivity of dinucleotide formation under prebiotic conditions
Judit E. Šponer, Arnošt Mládek, Jiří Šponer
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective
Huifang Li, Paul Winget, Chad Risko, John S. Sears, Jean-Luc Brédas
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
Pressure and temperature dependent photolysis of glyoxal in the 355–414 nm region: evidence for dissociation from multiple states
Robert J. Salter, Mark A. Blitz, Dwayne E. Heard, Michael J. Pilling, Paul W. Seakins
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
Structure and Stability of (NG)nCN3Be3+ Clusters and Comparison with (NG)BeY0/+
Sudip Pan, Said Jalife, R. Mahesh Kumar, Venkatesan Subramanian, Gabriel Merino, Pratim K. Chattaraj
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
Probing the γ-Turn in a Short Proline Dipeptide Chain
Carlos Cabezas, Marcelino Varela, José L. Alonso
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
Simultaneously Probing Two Ultrafast Condensed-Phase Molecular Symmetry Breaking Events by Two-Dimensional Infrared Spectroscopy
Fan Yang , Pengyun Yu , Juan Zhao, Jianping Wang
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
An Interpretation of the “Anomalous” Changes in the Low-Wavenumber Range of the Raman Spectra of L-Alanine Crystals
Boris A. Kolesov, Elena V. Boldyreva
ChemPhysChem., Vol: 14, No: 11 , published: 05 April 2013
Quantum computation with rotational states of nonpolar ionic molecules
Sang Jae Yun and Chang Hee Nam
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 04 April 2013
The Intermolecular S[BOND]H⋅⋅⋅Y (Y=S,O) Hydrogen Bond in the H2S Dimer and the H2S–MeOH Complex
Aditi Bhattacherjee, Yoshiyuki Matsuda, Asuka Fujii, Sanjay Wategaonkar
ChemPhysChem., Vol: 14, No: 5 , published: 02 April 2013
Visible-Light-Active Elemental Photocatalysts
Gang Liu, Ping Niu, Hui-Ming Cheng
ChemPhysChem., Vol: 14, No: 5 , published: 02 April 2013
UV/Vis Spectra of Subporphyrazines and Subphthalocyanines with Aluminum and Gallium: A Time-Dependent DFT Study
M. Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez
ChemPhysChem., Vol: 14, No: 5 , published: 02 April 2013
Photophysics of Push–Pull Distyrylfurans, Thiophenes and Pyridines by Fast and Ultrafast Techniques
Benedetta Carlotti, Ilijana Kikaš, Irena Škorić, Anna Spalletti, Fausto Elisei
ChemPhysChem., Vol: 14, No: 5 , published: 02 April 2013
Theoretical Study on the Mechanism of Dioxygen Evolution in Photosystem II. I. Molecular and Electronic Structures at the S0, S1, and S2 States of Oxygen-Evolving Complex
Tomoya Ichino, Yasunori Yoshioka
Bull. Chem. Soc. Jpn., Vol: 86, No: 4 , published: 01 April 2013
8-R-5,7-Динитрохинолины в реакциях [3+2]-циклоприсоединения с N-метилазометинилидом
М. А. Бастраков, А. И. Леонов, А. М. Старосотников, И. В. Федянин, С. А. Шевелев
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Гетероаннелирование 6-полифторалкил-2-тиоурацилов
О. Г. Худина, А. Е. Иванова, Я. В. Бургарт, П. А. Слепухин, В. И. Салоутин, О. Н. Чупахин, М. А. Кравченкo
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Генерация и метатезис азометиниминов в реакции 6-арил-1,5-диазабицикло[3.1.0]гексанов с арил(гетарил)метилиденмалононитрилами
М. И. Плещев, В. Ю. Петухова , В. В. Кузнецов, Д. В. Хакимов, Т. С. Пивина, Ю. В. Нелюбина, Н. Н. Махова
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Образование каркасных фосфоранов со связями Р—С и P—N в реакциях 2-(2-бензилиденамино)фенокси-4-трет-бутилбензо1,3,2-диоксафосфола с этиловыми эфирами мезоксалевой и трифторпировиноградной кислот
М. Н. Димухаметов, В. Ф. Миронов, Д. Б. Криволапов, Е. В. Миронова, Р. З. Мусин
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Theoretical Study of the Substituent and Solvent Effects on the Reaction Enthalpies of the Antioxidant Mechanisms of Tyrosol Derivatives
Meysam Najafi, Mohammad Najafi, Houshang Najafi
Bull. Chem. Soc. Jpn., Vol: 86, No: 4 , published: 01 April 2013
Правило стыка трёх граничных линий на фазовых диаграммах
В.Е. Антонов
Докл. РАН, Vol: 448, No: 4 , published: 01 April 2013
Академик Д.В. Скобельцын и ФИАН
Г.А. Месяц
Докл. РАН, Vol: 448, No: 4 , published: 01 April 2013
Синтез, строение и спектры ЭПР нового гетероядерного комплекса {Li4(VO)2[(OOC)2С(H)Bu]4(H2O)8}•H2O
Е. С. Бажина, Г. Г. Александров, Н. Н. Ефимов, Е. А. Уголкова, В. В. Минин, А. А. Сидоров, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Молекулярная фотоника комплексов включения кукурбит[7]урила с иодидом 3,3´-диэтилтиазолинокарбоцианина
Л. С. Атабекян, Н. А. Кулемин, В. Г. Авакян, А. К. Чибисов
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Первое оптически активное Р-алкоксипроизводное палладированного фосфацимантрена: синтез, структура и хироптические свойства
А. Ф. Смольяков, А. Г. Гинзбург, В. В. Башилов, Ф. М. Долгушин, П. В. Петровский, К. К. Бабиевский, В. И. Соколов
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Calculation of parity-nonconserving optical rotation in iodine at 1315 nm
G. E. Katsoprinakis, L. Bougas, T. P. Rakitzis, V. A. Dzuba, and V. V. Flambaum
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 4 , published: 01 April 2013
Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C6 intercalated with some group VIII transition metals
Stanislav L. Kuzmin, Walter W. Duley
Annalen der Physik , Vol: 525, No: 4 , published: 01 April 2013
Синтез и координационные свойства нового предорганизованного лиганда на трифенилфосфиноксидной платформе
И. Ю. Кудрявцев, Т. В. Баулина, М. П. Пасечник, Р. Р. Айсин, С. В. Матвеев, П. В. Петровский , Э. Е. Нифантьев
Изв. РАН. Сер. хим., Vol: 2013, No: 4 , published: 01 April 2013
Study on Electronic Properties of Composite Clusters toward Nanoscale Functional Advanced Materials
Atsushi Nakajima
Bull. Chem. Soc. Jpn., Vol: 86, No: 4 , published: 01 April 2013
Tautomerism of Neutral α-Tropolone and its Protonated and Deprotonated Forms
Krzysztof Kazimierz Zborowski, Grzegorz Jezierski, Younkoyoo Kim, Leonard M. Proniewicz
Z. phys. Chem., Vol: 227, No: 4 , published: 01 April 2013
Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water
Saima Haider, Devis Di Tommaso and Nora H. de Leeuw
Phys. Chem. Chem. Phys., Vol: 15, No: 12 , published: 28 March 2013
Strong optical coupling between mutually orthogonal plasmon oscillations in a silver nanosphere–nanowire joined system
Seongyong Kim, Kohei Imura,Minwoo Lee,Tetsuya Narushima, Hiromi Okamoto,Dae Hong Jeong
Phys. Chem. Chem. Phys., Vol: 15, No: 12 , published: 28 March 2013
Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(II) complexes
Alfredo Vargas, Itana Krivokapic, Andreas Hauser, Latévi Max Lawson Daku
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
The critical effect of polarization on the dynamical structure of guanine quadruplex DNA
Jianing Song, Changge Ji, John Z. H. Zhang
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
Alister J. Page, Chien-Pin Chou, Buu Q. Pham, Henryk A. Witek, Stephan Irle, Keiji Morokuma
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
Vincenzo Barone, Ivo Cacelli, Nicola De Mitri, Daniele Licari, Susanna Monti, Giacomo Prampolini
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Satoshi Maeda, Koichi Ohno, Keiji Morokuma
Phys. Chem. Chem. Phys., Vol: 15, No: 11 , published: 21 March 2013
Ethyl Acetate: X-ray, Solvent and Computed Structures
A. Daniel Boese, Michael Kirchner, Gustavo A. Echeverria, Roland Boese
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Interactions of Aromatic Radicals with Water
Rachel Crespo-Otero, Kenny Bravo-Rodriguez, Saonli Roy, Tobias Benighaus, Walter Thiel, Wolfram Sander, Elsa Sánchez-García
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics
Rachel Crespo-Otero, Artur Mardyukov, Elsa Sanchez-Garcia, Mario Barbatti, Wolfram Sander
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Laser Spectroscopic Study of Cold Host–Guest Complexes of Crown Ethers in the Gas Phase
Yoshiya Inokuchi,  Ryoji Kusaka,  Takayuki Ebata,  Oleg V. Boyarkin,  Thomas R. Rizzo
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Benchmarking the Lithium–Thiophene Complex
Michael E. Harding, Wim Klopper
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Photoionization of Yb(NH3)n Complexes
Matthew J. Guttridge, Sadna H. Don, Andrew M. Ellis
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Microsolvation of the 4-Aminobenzonitrile Cation (ABN+) in a Nonpolar Solvent: IR Spectra of ABN+[BOND]Ln (L=Ar and N2, n≤4)
Matthias Schmies, Alexander Patzer, Sarah Kruppe, Mitsuhiko Miyazaki, Shun-ichi Ishiuchi, Masaaki Fujii, Otto Dopfer
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Binary Complexes of Ammonia with Phenylacetylenes: A Combined Experimental and Computational Approach to Explore Multiple Minima on Intermolecular Potentials
Arghya Dey, Sohidul Islam Mondal, G. Naresh Patwari
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the Ar⋅⋅⋅Propargyl Alcohol Complex: Ar⋅⋅⋅H[BOND]O, Ar⋅⋅⋅π, and Ar⋅⋅⋅C Interactions
Devendra Mani, Elangannan Arunan
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO3[BOND](O2)n Clusters
Tao Liang, Paul L. Raston, Gary E. Douberly
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Matrix-Isolated Hydrogen-Bonded and Van der Waals Complexes of Hydrogen Peroxide with OCS and CS2
Katarzyna Grzechnik, Krzysztof Mierzwicki, Zofia Mielke
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Kinetically Controlled Formation of Formamide Trimer from First Principles
Bartłomiej M. Szyja, Anna Antoniou, Nikos L. Doltsinis
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
IR Spectroscopy of the 4-Aminobenzonitrile–Ar Cluster in the S0, S1 Neutral and D0 Cationic States
Takashi Nakamura, Mitsuhiko Miyazaki, Shun-ichi Ishiuchi, Martin Weiler, Matthias Schmies, Otto Dopfer,  Masaaki Fujii
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
Towards a Spectroscopic and Theoretical Identification of the Isolated Building Blocks of the Benzene–Acetylene Cocrystal
Markus Böning, Benjamin Stuhlmann, Gernot Engler, Matthias Busker, Thomas Häber, Adem Tekin, Georg Jansen, Karl Kleinermanns
ChemPhysChem., Vol: 14, No: 4 , published: 18 March 2013
NMR crystallography of α-poly(L-lactide)
Tomasz Pawlak, Magdalena Jaworska, Marek J. Potrzebowski
Phys. Chem. Chem. Phys., Vol: 15, No: 9 , published: 07 March 2013
Capturing the elusive aromaticity of bicalicene
W. P. Oziminski, M. Palusiak, J. Dominikowska, T. M. Krygowski, R. W. A. Havenith, C. M. Gibson, P. W. Fowler
Phys. Chem. Chem. Phys., Vol: 15, No: 9 , published: 07 March 2013
Laser synthesis of ligand-free bimetallic nanoparticles for plasmonic applications
R. Intartaglia, G. Das, K. Bagga, A. Gopalakrishnan, A. Genovese, M. Povia, E. Di Fabrizio, R. Cingolani, A. Diaspro, F. Brandi
Phys. Chem. Chem. Phys., Vol: 15, No: 9 , published: 07 March 2013
A Key Factor for Ultrafast Rates of Photoinduced Electron Transfer among Five Flavin Mononucleotide Binding Proteins: Effect of Negative, Positive, and Neutral Charges at Residue 13 on the Rate
Seiji Taniguchi, Haik Chosrowjan, Fumio Tanaka, Takeshi Nakanishi, Shuta Sato, Yoshihiro Haruyama, Masaya Kitamura
Bull. Chem. Soc. Jpn., Vol: 86, No: 3 , published: 01 March 2013
New Synthetic Host Pillararenes: Their Synthesis and Application to Supramolecular Materials
Tomoki Ogoshi, Tada-aki Yamagishi
Bull. Chem. Soc. Jpn., Vol: 86, No: 3 , published: 01 March 2013
Квантово-химическое исследование реакции σ-димеризации 1-силациклопроп-2-енов
С. Е. Боганов, В. М. Промыслов, Э. Г. Баскир, М. П. Егоров, О. М. Нефедов
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
β-Дифенилфосфорилированные алканоны и родственные соединения: синтез и строение
Е. И. Горюнов, Г. В. Бодрин, И. Б. Горюнова, Ю. В. Нелюбина, П. В. Петровский , Т. В. Стрелкова, А. С. Перегудов, А. Г. Матвеева, М. П. Пасечник, С. В. Матвеев, Э. Е. Нифантьев
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
DFT, FT-IR and FT-Raman Investigations of 2-Chloro-5-Nitrobenzyl Alcohol
S. Ramachandran, G. Velraj
Rom. J. Phys., Vol: 58, No: 3-4 , published: 01 March 2013
Квантово-химическое исследование электронного строения и реакционной способности комплексов хлорангидридов 4-оксо-4-(2-тиенил)- и 4-оксо-4-(5-метил-2-тиенил)масляной кислот с хлоридом алюминия
Т. М. Иванова, К. И. Маслаков, С. В. Савилов, А. С. Иванов, А. В. Егоров, Р. В. Линко, В. В. Лунина
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Спиновый переход в молекулярном гетероспиновом комплексе Cu(hfac)2 с 2-(1-метилпиразол-5-ил)-4,4,5,5-тетраметил-4,5-дигидроимидазол-3-оксид-1-оксилом
С. В. Фокин, Э. Т. Костина, Е. В. Третьяков, Г. В. Романенко, А. С. Богомяков, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Определение структуры хлорида бис[(4Z)-2-тиолято-4-[(пиридин-2-ил)метилен]-1-(2-азидоэтил)имидазол-5(4H)-он]димеди по данным порошковой рентгенографии
А. В. Миронов, Е. В. Антипов, Е. К. Белоглазкина, А. Г. Мажуга, О. О. Красновская, В. М. Герасимов, Н. В. Зык
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Координационная химия антикраунов. Комплексообразование циклической тримерной перфтор-о-фениленртути (о-C6F4Hg)3 с соединениями, содержащими активную метиленовую группу
И. А. Тихонова, А. А. Яковенко, К. И. Тугашов, Ф. М. Долгушин, П. В. Петровский, М. Х. Миначева, Б. Н. Струнин, В. Б. Шур
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Образование связей углерод—углерод между активированными алкинами и дииминовыми лигандами в комплексах алюминия
И. Л. Федюшкин, М. В. Москалев, А. А. Скатова, Г. К. Фукин, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Сочетание аминоазагетероциклов с изоцианидным лигандом в комплексе палладия(II)
М. А. Кинжалов, К. В. Лузянин, В. П. Боярский, М. Хаукка, В. Ю. Кукушкин
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
Новые хиральные циклопалладированные комплексы на основе пинановых и борнановых иминов
А. В. Кучин, Я. А. Гурьева, Л. Л. Фролова, И. Н. Алексеев, О. А. Залевская
Изв. РАН. Сер. хим., Vol: 2013, No: 3 , published: 01 March 2013
NMR and FT-IR Studies on the Association of Derivatives of Thymidine, Adenosine, and 6-N-Methyl-Adenosine in Aprotic Solvents
Koeppe Benjamin, Nibbering Erik T. J., Tolstoy, Peter M.
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
First Example of Hydrogen Bonding to Platinum Hydride
Filippov Oleg A.,  Kirkina Vladislava A.,  Belkova Natalia V.,  Stoccoro Sergio,  Zucca Antonio,  Babakhina Galina M.,  Epstein Lina M.,  Shubina Elena S.
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
Jahn–Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study
Jules Tshishimbi Muya, Harry Ramanantoanina, Claude Daul, Minh Tho Nguyen, G. Gopakumar, Arnout Ceulemans
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Theoretical investigations of ferrocene/ferrocenium solvation in imidazolium-based room-temperature ionic liquids
Yang Yang, Lei Yu
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Infrared spectrum of the disilane cation (Si2H6+) from Ar-tagging spectroscopy
Marco Savoca, Martin Andreas Robert George, Judith Langer, Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Conformational equilibria in carboxylic acid bimolecules: a rotational study of acrylic acid–formic acid
Gang Feng, Qian Gou, Luca Evangelisti, Zhining Xia, Walther Caminati
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
The first dehydration and the competing reaction pathways of glucose homogeneously and heterogeneously catalyzed by acids
Xufeng Lin, Yuanyuan Qu, Yanhong Lv, Yanyan Xi, David Lee Phillips, Chenguang Liu
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Coherent transient spectroscopy with continuous wave quantum cascade lasers
James M. R. Kirkbride, Sarah K. Causier, Elin A. McCormack, Damien Weidmann, Grant A. D. Ritchie
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Graphene oxide based surface-enhanced Raman scattering probes for cancer cell imaging
Zhiming Liu, Zhouyi Guo, Huiqing Zhong, Xiaochu Qin, Mingming Wan, Biwen Yang
Phys. Chem. Chem. Phys., Vol: 15, No: 8 , published: 28 February 2013
Ionic Liquid-Controlled Excited-State Behavior of Naphthols
Vinod Kumar, Siddharth Pandey
ChemPhysChem., Vol: 14, No: 3 , published: 25 February 2013
The alanine model dipeptide Ac-Ala-NH2 exists as a mixture of Ceq7 and C5 conformers
Carlos Cabezas, Marcelino Varela, Vanessa Cortijo, Ana I. Jiménez, Isabel Peña, Adam M. Daly, Juan C. López, Carlos Cativiela, José L. Alonso
Phys. Chem. Chem. Phys., Vol: 15, No: 7 , published: 21 February 2013
Молекулярная и кристаллическая структура трис(2-гидроксифенил)фосфиноксида
И. Ю. Кудрявцев, Т. В. Баулина, В. Н. Хрусталев, П.В. Петровский, М. П. Пасечник, Э. Е. Нифантьев
Докл. РАН, Vol: 448, No: 6 , published: 21 February 2013
Новый восьмикоординационный комплекс олова с тетрадентатными редокс-активными лигандами
В. К. Черкасов, А. В. Пискунов, О. Ю. Трофимова, И. В. Смолянинов, Г. К. Фукин
Докл. РАН, Vol: 448, No: 6 , published: 21 February 2013
Atomic dipole polarization in charge-transfer complexes with halogen bonding
E. V. Bartashevich, V. G. Tsirelson
Phys. Chem. Chem. Phys., Vol: 15, No: 7 , published: 21 February 2013
yDNA versus yyDNA pyrimidines: computational analysis of the effects of unidirectional ring expansion on the preferred sugar–base orientation, hydrogen-bonding interactions and stacking abilities
Purshotam Sharma, Linda A. Lait, Stacey D. Wetmore
Phys. Chem. Chem. Phys., Vol: 15, No: 7 , published: 21 February 2013
Towards an understanding of the vibrational spectrum of the neutral Au7 cluster
Luis A. Mancera, David M. Benoit
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
The natural orbital functional theory of the bonding in Cr2, Mo2 and W2
F. Ruipérez, M. Piris, J. M. Ugalde, J. M. Matxain
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
(4,4′)-Bipyridine in vacuo and in solvents: a quantum chemical study of a prototypical floppy molecule from a molecular transport perspective
Ioan Bâldea, Horst Köppel, Wolfgang Wenzel
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals
Nanthawat Wannarit, Chaveng Pakawatchai, Ilpo Mutikainen, Ramon Costa, Ibério de P. R. Moreira, Sujittra Youngme,  Francesc Illas
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene
Partha P. Bera, Martin Head-Gordon, Timothy J. Lee
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
A red-emissive aminobenzopyrano-xanthene dye: elucidation of fluorescence emission mechanisms in solution and in the aggregate state
Shinichiro Kamino, Atsuya Muranaka, Miho Murakami, Asana Tatsumi, Noriyuki Nagaoka, Yoshinao Shirasaki, Keiko Watanabe, Kengo Yoshida, Jun Horigome, Seiji Komeda, Masanobu Uchiyama, Shuichi Enomoto
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Observation of direct vibrational excitation in gas-surface collisions of CO with Au(111): a new model system for surface dynamics
Tim Schäfer, Nils Bartels, Kai Golibrzuch, Christof Bartels, Hansjochen Köckert, Daniel J. Auerbach, Theofanis N. Kitsopoulos,  Alec M. Wodtke
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Chirality recognition of the protonated serine dimer and octamer by infrared multiphoton dissociation spectroscopy
Fumie X. Sunahori, Guochun Yang, Elena N. Kitova, John S. Klassen, Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Formation and infrared absorption of protonated naphthalenes (1-C10H9+ and 2-C10H9+) and their neutral counterparts in solid para-hydrogen
Mohammed Bahou, Yu-Jong Wu, Yuan-Pern Lee
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Heterogeneous oxidation of a phosphocholine on synthetic sea salt by ozone at room temperature
Christopher W. Dilbeck, Barbara J. Finlayson-Pitts
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Can hydrate form in carbon dioxide from dissolved water?
Bjørn Kvamme, Tatiana Kuznetsova, Pilvi-Helina Kivelæ, Jordan Bauman
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Glycine conformers: a never-ending story?
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
A comparative VCD study of methyl mandelate in methanol, dimethyl sulfoxide, and chloroform: explicit and implicit solvation models
Mohammad Reza Poopari, Zahra Dezhahang, Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
The structural and bonding evolution in cysteine–gold cluster complexes
Yaxue Zhao, Feng Zhou, Huchen Zhou, Haibin Su
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
Electrochemical-surface enhanced Raman spectroscopy (E-SERS) of uric acid: a potential rapid diagnostic method for early preeclampsia detection
Barbara L. Goodall, Ashley M. Robinson, Christa L. Brosseau
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
Structure analysis of substrate catalyst complexes in mixtures with ultrafast two-dimensional infrared spectroscopy
Andreas T. Messmer, Katharina M. Lippert, Peter R. Schreiner, Jens Bredenbeck
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
Substituent Effects on the Structural Features and Nonlinear Optical Properties of the Organic Alkalide Li+(calix[4]pyrrole)Li
Wei-Ming Sun, Di Wu, Ying Li, Zhi-Ru Li
ChemPhysChem., Vol: 14, No: 2 , published: 04 February 2013
Monitoring Silica Supported Molybdenum Oxide Catalysts at Work: A Raman Spectroscopic Study
Jörg P. Thielemann, Christian Hess
ChemPhysChem., Vol: 14, No: 2 , published: 04 February 2013
Halogen Bonding: An Interim Discussion
Peter Politzer,  Jane S. Murray
ChemPhysChem., Vol: 14, No: 2 , published: 04 February 2013
Cations in a Molecular Funnel: Vibrational Spectroscopy of Isolated Cyclodextrin Complexes with Alkali Metals
Francisco Gámez, Paola Hurtado, Ana R. Hortal, Bruno Martínez-Haya, Giel Berden, Jos Oomens
ChemPhysChem., Vol: 14, No: 2 , published: 04 February 2013
Синтез и структура продуктов реакций 4-[(4-метилфенил)сульфанил]-5-метокси-3-хлор-2(5Н)-фуранона с N,N-бинуклеофильными реагентами
Л. С. Косолапова, А. Р. Курбангалиева, М. Ф. Валиев, О. А. Лодочникова, Е. А. Бердников, Г. А. Чмутова
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Синтез и структура 3-арил-2-(хинолин-2-ил)аминотропонов
Ю. А. Саяпин, Е. А. Гусаков, Зыонг Нгиа Банг, И. О. Тупаева, В. Н. Комиссаров, И. В. Дороган, В. В. Ткачев, С. М. Алдошин, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Синтез и реакция изомеризации 2-(бензоксазол-2-ил)-1,3-трополонов
И. О. Тупаева, Ю. А. Саяпин, Зыонг Нгиа Банг, В. Н. Комиссаров, В. В. Ткачев, Г. В. Шилов, С. М. Алдошин, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Синтез, структура и свойства нитронилнитроксиьного тетрарадикала c каликс[4]ареновым остовом
Е. В. Третьяков, В. Г. Васильев, А. С. Богомяков, Г. В. Романенко, М. В. Федин, И. С. Антипин, С. Е. Соловьева, А. И. Коновалов, Р. З. Сагдеев, В. И. Овчаренко
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Inner-Sphere Structure of Rhodium Complexes with Tin(II) Chloride in Concentrated Hydrochloric Acid Solution
Hirokazu Narita, Mikiya Tanaka, Hideaki Shiwaku, Yoshihiro Okamoto, Atsushi Ikeda-Ohno, Tsuyoshi Yaita
Bull. Chem. Soc. Jpn., Vol: 86, No: 2 , published: 01 February 2013
Квантово-химическое моделирование устойчивости восстановленных форм красных эфиров Руссена. Влияние природы лиганда
Н. С. Емельянова, А. Ф. Шестаков, Н. А. Санина, С. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Замещенные нафтоляты лантаноидов: гиперэмиссия ионов иттербия
А. П. Пушкарев, В. А. Ильичев, Т. В. Балашова, Д. Л. Ворожцов, М. Е. Бурин, Д. М. Кузяев, Г. К. Фукин, Б. А. Андреев, Д. И. Крыжков, А. Н. Яблонский, М. Н. Бочкарев
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Диазадиены в химии лантаноидов: трансформация в диамидную и енаминоамидную лигандные системы. Синтез, строение и свойства комплексов (2,6-Pri2C6H3N—C(=СН2)C(=СН2)—NC6H3Pri-2,6) Yb(THF)2(μ-Cl)2Li(THF)2 и (2,6-Pri2C6H3N(Н)C(Me)=C(Me)NC6H3Pri2-2,6)GdCl(THF)(μ-Cl)2Li(THF)2
Б. Г. Шестаков, Т. В. Махрова, К. А. Лысенко, А. А. Трифонов
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Синтез и некоторые свойства анионных хлоранилатных комплексов железа(III). Кристаллическая и молекулярная структура хлоранилатоферратов рубидия и цезия
З. К. Никитина, Г. В. Шилов, Н. С. Ованесян, В. Д. Махаев
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Внутримолекулярные π-комплексы на основе нитроарильных производных фуротропонимина: структура и стереодинамика
В. И. Минкин, А. В. Ткачук, М. Е. Клецкий, Д. В. Стегленко, В. А. Воронина, С. В. Курбатов
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Синтез, структура и свойства нового представителя семейства 2MnIII >каликс[4]аренсодержащих [MnII 2]-кластеров
С. М. Алдошин, И. С. Антипин, В. И. Овчаренко, С. Е. Соловьева, А. С. Богомяков, Д. В. Корчагин, Г. В. Шилов, Е. А. Юрьева, Ф. Б. Мушенок, К. В. Боженко, А. Н. Утенышев
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Образование «трехмостикового» кобальт-медного коммо-кластера со связью (В—Н)3...Сu в реакции [Cs][commo-3,3´-Co(1,2-C2B9H11)2] с соединениями меди(I) и меди(II)
Е. В. Балагурова, И. В. Писарева, И. А. Годовиков, А. Ф. Смольяков, Ф. М. Долгушин, И. Т. Чижевский
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
Константы спин-спинового взаимодействия 13С—15N и 1H—15N в исследовании азидо-тетразольной таутомерии в ряду 2-азидопиримидинов
И. А. Халымбаджа, Т. С. Шестакова, С. Л. Деев, В. Л. Русинов, О. Н. Чупахин, З. О. Шенкарев, А. С. Арсеньев
Изв. РАН. Сер. хим., Vol: 2013, No: 2 , published: 01 February 2013
The soft X-ray absorption spectrum of the allyl free radical
M. Alagia, E. Bodo, P. Decleva, S. Falcinelli, A. Ponzi, R. Richter, S. Stranges
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method
Xiao Shan, David C. Clary
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Relations between harmonic frequencies of diatomic molecules
Shilin Hou
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Probing the balance of attraction and repulsion in binary mixtures of dimethyl sulfoxide and n-alcohols
Andrew Ellis, Florian M. Zehentbauer, Johannes Kiefer
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy
Matthijs R. Panman, Arthur C. Newton, Jannie Vos, Bart van den Bosch, Vladica Bocokić, Joost N. H. Reek, Sander Woutersen
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2
Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Trimetallic deltahedral Zintl ions [Sn9−mnGemBin](4−n)− for n = 1–4 and m = 0–(9 − n): a theoretical survey with prediction and rationalization of the possible structures
Alvaro Muñoz-Castro, Slavi C. Sevov
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Гибридные углерод-кремниевые триангулены
О. А. Гапуренко, Р. М. Миняев, А. Г. Стариков,  В. И. Минкин
Докл. РАН, Vol: 448, No: 3 , published: 21 January 2013
Characterization of the MgO2+ dication in the gas phase: electronic states, spectroscopy and atmospheric implications
R. Linguerri, M. Hochlaf, M.-C. Bacchus-Montabonel, M. Desouter-Lecomte
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study
A. Goursot, T. Mineva, J. M. Vásquez-Pérez, P. Calaminici, A. M. Köster, D. R. Salahub
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Conformationally resolved spectra of acetaminophen by UV-UV hole burning and IR dip spectroscopy in the gas phase
Woon Yong Sohn, Shun-ichi Ishiuchi, Mitsuhiko Miyazaki, Jeongseok Kang, Soyoung Lee, Ahreum Min, Myong Yong Choi, Hyuk Kang, Masaaki Fujii
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Acetylation makes the difference: a joint experimental and theoretical study on low-lying electronically excited states of 9H-adenine and 9-acetyladenine
Gernot Engler, Kai Seefeld, Michael Schmitt, Jörg Tatchen, Oliver Grotkopp, Thomas J. J. Müller, Karl Kleinermanns
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Spatial and temporal variation of surface-enhanced Raman scattering at Ag nanowires in aqueous solution
Daniel A. Clayton, Tyler E. McPherson, Shanlin Pan, Mingyang Chen, David A. Dixon, Dehong Hu
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Unimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study
Baptiste Sirjean, René Fournet
Phys. Chem. Chem. Phys., Vol: 15, No: 2 , published: 14 January 2013
Formation of water polyhedrons in propofol–water clusters
Iker León, Emilio J. Cocinero, Anouk M. Rijs, Judith Millán, Eduardo Alonso, Alberto Lesarri, José A. Fernández
Phys. Chem. Chem. Phys., Vol: 15, No: 2 , published: 14 January 2013
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols
Matthias Ide, Mohamad El-Roz, Els De Canck, Aurélie Vicente, Tom Planckaert, Thomas Bogaerts, Isabel Van Driessche, Frédéric Lynen, Veronique Van Speybroeck, Frédéric Thybault-Starzyk, Pascal Van Der Voort
Phys. Chem. Chem. Phys., Vol: 15, No: 2 , published: 14 January 2013
Влияние трет-бутильного заместителя у атома фосфора на конформации цикла 1,3,2-диоксафосфепинов с планарными фрагментами
С. Г. Гневашев, Д. В. Чачков, Я. А. Верещагина,  И. С. Антипин
Докл. РАН, Vol: 448, No: 2 , published: 11 January 2013
Structure, energy, vibrational spectrum, and Bader's analysis of πH hydrogen bonds and HδH+δ dihydrogen bonds
Boaz Galdino de Oliveira
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit
Marius Retegan, Marie-Noëlle Collomb, Frank Neese, Carole Duboc
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
Toru Shiozaki, Clemens Woywod, Hans-Joachim Werner
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Creating, characterizing, and controlling chemistry with SERS hot spots
Samuel L. Kleinman, Renee R. Frontiera, Anne-Isabelle Henry, Jon A. Dieringer, Richard P. Van Duyne 

Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Multidimensional OH local mode calculations for OH(H2O)3—Importance of intermode anharmonicity
Masato Morita, Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
О существовании молекул оксидов плутония в высших состояниях окисления
А. В. Зайцевский, А. В. Титов, С. С. Мальков,  И. Г. Тананаев, Ю. М. Киселев
Докл. РАН, Vol: 448, No: 1 , published: 01 January 2013
Tuning of the Dienophilic Reactivity of Imidazo[1,2-a]pyridine: A Comparison of DFT and Dispersion-Corrected DFT Calculations
Pooja Maheshwari, Raakhi Gupta, Moritz von Hopffgarten, Raj K. Bansal
Bull. Chem. Soc. Jpn., Vol: 86, No: 1 , published: 01 January 2013
High-Energy X-ray Diffraction Study on the Intramolecular Structure of 2-Aminoethanol in the Liquid State
Yasuo Kameda, Hiroshi Deguchi, Yoshiyuki Kubota, Hirotoshi Furukawa, Yasuyuki Yagi, Yoshihiro Imai, Masahiko Tatsumi, Noriko Yamazaki, Noriko Watari, Takuya Hirata, Nobuyuki Matubayasi
Bull. Chem. Soc. Jpn., Vol: 86, No: 1 , published: 01 January 2013
Стереоселективное присоединение алифатических тиолов к интернальным алкинам в каталитической системе с «наносолью» палладия в качестве активного центра
Н. В. Орлов, И. В. Чистяков, З. А. Старикова, В. П. Анаников, И. П. Белецкая
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Взаимодействие арилендиокситригалогенфосфоранов с ацетиленам и Сообщение 11.* Влияние электронной природы заместителя в арилацетилене на скорость реакции
А. В. Немтарев, В. Ф. Миронов, А. С. Анискин, Д. С. Баранов, Е. В. Миронова, Д. Б. Криволапов, Р. З. Мусин, С. Ф. Василевский, Н. О. Дружков, В. К. Черкасов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Новые бициклические производные 1,3-селеназина
А. Н. Прошин, И. В. Серков, А. С. Лермонтов, Е. Ф. Шевцова, М. Е. Неганова, С. О. Бачурин
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Синтез и превращения металлациклов Сообщение 42.* Катализируемое Сp2ZrCl2 циклоалюминирование 3-метилиденспиро[циклобутан-1,3´-(5´´α-холестана] с помощью Et3Al
У. М. Джемилев, Р. А. Туктарова, И. И. Исламов, Л. М. Халилов, З. А. Старикова, В. А. Дьяконов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Стабильные ртутьорганические соединения, содержащие радикальный о-иминосемихиноновый лиганд
А. В. Пискунов, И. Н. Мещерякова, И. В. Смолянинов, Г. К. Фукин, В. К. Черкасов, Г. А. Абакумов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Синтез, строение и свойства тиосемикарбазона и оксима 15-оксоизостевиола
Р. Р. Шарипова, О. А. Лодочникова, И. Ю. Стробыкина, Р. З. Мусин, В. М. Бабаев, В. И. Морозов, С. Н. Подъячев, Р. В. Честнова, В. Е. Катаев
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Каталитическое тиометилирование гидразидов карбоновых кислот
Р. Р. Хайруллина, Б. Ф. Акманов, Р. В. Кунакова, А. Г. Ибрагимов, У. М. Джемилев
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Синтез оксазолидиновых фосфинхалькогенидов из виниловых эфиров аминоспиртов
П. А. Волков, Н. И. Иванова, Н. К. Гусарова, Л. А. Опарина, Л. И. Ларина, О. В. Высоцкая, Н. А. Колыванов, И. Ю. Багрянская, Б. А. Трофимов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Доступный метод синтеза фосфата осельтамивира
А. И. Калашников, С. В. Сысолятин, Г. В. Сакович, Е. Г. Сонина, И. А. Щурова
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Синтез лупановых тритерпеноидов с трифенилфосфониевыми фрагментами и изучение их противоопухолевой активности
А. Ю. Спивак, Д. А. Недопекина, Э. Р. Шакурова, Р. Р. Халитова, Р. Р. Губайдуллин, В. Н. Одиноков, У. М. Джемилев, Ю. П. Бельский, Н. В. Бельская, С. А. Станкевич, Е. В. Короткая, В. А. Хазанов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Синтез энантиомерно чистых макролидов с гидразидными фрагментами из производных тетрагидропирана и L-(+)-винной кислоты
Г. Ю. Ишмуратов, М. П. Яковлева, Г. Р. Мингалеева, М. А. Шутова, Р. Р. Муслухов, Е. М. Вырыпаев, А. Г. Толстиков
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Combining Spectroscopy and Theory to Evaluate Structural Models of Metalloenzymes: A Case Study on the Soluble [NiFe] Hydrogenase from Ralstonia eutropha
Marius Horch, Yvonne Rippers, Maria A. Mroginski, Peter Hildebrandt, Ingo Zebger
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Matrix Isolation-Vibrational Circular Dichroism Spectroscopy of 3-Butyn-2-ol and its Binary Aggregates
Christian Merten, Yunjie Xu
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Синтез и спектральные исследования комплексов лантаноидов на основе диметил-N-бензоиламидофосфата в неводных растворах и кристаллическом состоянии
Н.С. Каряка, Т.Ю. Слива, В.В. Трачевский, К.А. Зновьяк, В.М. Амирханов
Доп. Нац. АН Украïни, Vol: 2013, No: 1 , published: 01 January 2013
Разработка метода синтеза фолат-конъюгированного ферроцена
Л.В. Макеева, И.И. Гладырь, Р.А. Рожнова, И.Б. Демченко
Доп. Нац. АН Украïни, Vol: 2013, No: 1 , published: 01 January 2013
Каталитическая скелетная изомеризация гем-фторхлорциклопропанов под действием СuCl с получением фторхлоралкенов и фторхлоралкадиенов
М. А. Новиков, Н. В. Волчков, М. Б. Липкинд, О. М. Нефедов
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
Амино(трет-бутил-NNO-азокси)фуроксаны: синтез, изомеризация, перегруппировка N-ацетильных производных
В. П. Зеленов, А. А. Воронин, А. М. Чураков, Ю. А. Стреленко, М. И. Стручкова, В. А. Тартаковский
Изв. РАН. Сер. хим., Vol: 2013, No: 1 , published: 01 January 2013
The effect of hydrogen bond reorganization and equivalent weight on proton transfer in 3M perfluorosulfonic acid ionomers
Jeffrey K. Clark II, Stephen J. Paddison, Steven J. Hamrock
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Evolution of the structural and electronic properties of beryllium-doped aluminum clusters: comparison with neutral and cationic aluminum clusters
Wei-Ming Sun, Ying Li, Di Wu, Zhi-Ru Li
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
о-Иминосемихиноновый комплекс олова(IV): пример металлоорганических инифертеров нового типа
Л. Б. Ваганова, А. А. Щепалов, И. Н. Мещерякова, М. Г. Чегерев, А. В. Пискунов, Д. Ф. Гришин
Докл. РАН, Vol: 447, No: 6 , published: 21 December 2012
Theoretical study of the Si5−n(BH)n2− and Na(Si5−n(BH)n) (n = 0–5) systems
Edison Osorio, Alina P. Sergeeva, Juan Carlos Santos, William Tiznado
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Do primary nitrosamines form and exist in the gas phase? A computational study of CH3NHNO and (CH3)2NNO
Yizhen Tang, Michael Hanrath, Claus Jørgen Nielsen
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Hydrogen bonding characteristics of 2-pyrrolidinone: a joint experimental and theoretical study
Kiran Sankar Maiti, Andriy Samsonyuk, Christoph Scheurer, Tobias Steinel
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
On the discrepancy between theory and experiment for the F–F spin–spin coupling constant of difluoroethyne
Rasmus Faber, Stephan P. A. Sauer
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Modified Rosen-Morse potential-energy model for diatomic molecules
Guang-Dong Zhang, Jian-Yi Liu, Lie-Hui Zhang, Wen Zhou, and Chun-Sheng Jia
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 18 December 2012
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
Freija De Vleeschouwer, Weitao Yang, David N. Beratan, Paul Geerlings, Frank De Proft
Phys. Chem. Chem. Phys., Vol: 14, No: 46 , published: 14 December 2012
Momentum-resolved radio-frequency spectroscopy of a spin-orbit-coupled atomic Fermi gas near a Feshbach resonance in harmonic traps
Shi-Guo Peng, Xia-Ji Liu, Hui Hu, and Kaijun Jiang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 10 December 2012
Structures and stabilities of group 17 fluorides EF3 (E = I, At, and element 117) with spin–orbit coupling
Dong-Dong Yang, Fan Wang
Phys. Chem. Chem. Phys., Vol: 14, No: 45 , published: 05 December 2012
Photoisomerisation quantum yield and non-linear cross-sections with femtosecond excitation of the photoactive yellow protein
Craig N. Lincoln, Ann E. Fitzpatrick, Jasper J. van Thor
Phys. Chem. Chem. Phys., Vol: 14, No: 45 , published: 05 December 2012
Recent Developments in the Reactivity of Stable Disilynes
Matthew Asay, Akira Sekiguchi
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
Quantum chemical computational studies on bisthiourea zinc chloride
H. Pir, N. Günay, D. Avcı, Y. Atalay
Indian J. Phys., Vol: 86, No: 12 , published: 01 December 2012
Theoretical Investigations on the Molecular Structure and Vibrational Spectral Analysis of 4-methyl 2-phenylimidazole
Y. Erdogdu, B. Eskiog lu, M. T. Güllüog lu
Оптика и спектроскопия, Vol: 113, No: 6 , published: 01 December 2012
β -дифенилфосфорилированные кетоны: общий подход к синтезу
Г. В. Бодрин, Е. И. Горюнов, И. Б. Горюнова, Ю. В. Нелюбина, П. В. Петровский, М. С. Григорьев, A. M. Сафиулина, И. Г. Тананаев,  Э. Е. Нифантьев
Докл. РАН, Vol: 447, No: 4 , published: 01 December 2012
Конформационный анализ 2-ацетилциклопентанона с использованием методов функционала плотности и МР2
В. П. Глазунов, Д. В. Бердышев, В. Л. Новиков
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Конформационная предпочтительность 2,5-замещенных производных фосфацимантрена по данным квантово-химических расчетов и анализа топологии электронного распределения
А. Ф. Смольяков, Ф. М. Долгушин, М. Ю. Антипин
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Синтез, строение и фрагментация гидразонов тиогидразидов оксаминовых кислот — производных 4-гидрокси-3-формилкумарина
Б. Г. Милевский, Н. П. Соловьева, Т. А. Чибисова,аВ. Н. Яровенко, Е. С. Заякин, В. В. Чернышев, М. М. Краюшкин, В. Ф. Травень
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Ориентация металлирования амидных, карбаматных, уреидных и аллильных производных цимантрена
Е. С. Келбышева, Л. Н. Телегина, И. А. Годовиков, Т. В. Стрелкова, А. Ф. Смольяков, Ф. М. Долгушин, Н. М. Лойм
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Новый тип катализаторов асимметрического образования связей С—С на основе хиральных стереохимически инертных катионных комплексов СoIII
Ю. Н. Белоконь, В. А. Ларионов, А. Ф. Мкртчян, В. Н. Хрусталев, А. Ниджланд, А. С. Сагиян, И. А. Годовиков, А. С. Перегудов, К. К. Бабиевский, Н. С. Иконников, В. И. Малеев
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Краунсодержащие нафто- и антрахиноны: синтез и комплексообразование с катионами щелочных и щелочноземельных металлов
Т. П. Мартьянов, Е. Н. Ушаков, В. А. Савельев, Л. С. Клименко
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
MD Simulation Study of Ras/Raf Dissociation and the Resonating Structure of Deactivated Ras
Koji Ogata, Jun-Wei Shen, Satoshi Sugawa, Shinichiro Nakamura
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
Расчет взаимодействия валентных и деформационных колебаний HF в комплексе с водородной связью [F(HF)2]
В. П. Булычёв, М. В. Бутурлимова, К. Г. Тохадзе
Оптика и спектроскопия, Vol: 113, No: 6 , published: 01 December 2012
Новые тетраарилтетрацианопорфиразиновые комплексы ванадила с повышенными электроноакцепторными свойствами
И. С. Григорьев, С. А. Лермонтова, Л. Г. Клапшина, В. В. Семенов, Б. А. Бушук, У. Дуглас (W.Douglas), С. Клеман (S.Clement), Г. А. Домрачев
Докл. РАН, Vol: 447, No: 4 , published: 01 December 2012
Синтез (Z )-стирилфурокумаринов – гетероциклических аналогов комбретастатинов
А. В. Липеева, Э. Э. Шульц, M. М. Шакиров, Г. А. Толстиков
Докл. РАН, Vol: 447, No: 4 , published: 01 December 2012
Параметры магнитной анизотропии матрично-изолированного септетного 1,3,5-тринитрено-2,4,6-трихлорбензола
Е. Я. Мисочко, А. В. Акимов, А. А. Мазитов, Д. В. Корчагин, С. В. Чапышев
Изв. РАН. Сер. хим., Vol: 2012, No: 12 , published: 01 December 2012
Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic Behavior of Weak to Strong Interactions Elucidated by Atoms-in-Molecules Dual Functional Analysis
Waro Nakanishi, Satoko Hayashi, Kohei Matsuiwa, Masayuki Kitamoto
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
Reactions of Oxidobis(quinolin-8-olato)vanadium(IV) with Hydroxamate Ligands: A Route Providing Mixed Ligand and Quinolin-8-olato-Free Vanadium(IV) Complexes
Neeraj Sharma, Shamsher Singh Kanwar, Reena Gupta, Lata Kumari, Reena Sharma
Bull. Chem. Soc. Jpn., Vol: 85, No: 12 , published: 01 December 2012
A study of vibrational spectra of metallotetraphenyl porphryins: an algebraic approach
S. Rao Karumuri
Indian J. Phys., Vol: 86, No: 12 , published: 01 December 2012
Interruption of the inner rotation initiated in isolated electron-driven molecular rotors
Stanislav A. Pshenichnyuk, Nail L. Asfandiarov, and Alexander V. Kukhta
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 30 November 2012
Relativistic effects in triphenylbismuth and their influence on molecular structure and spectroscopic properties
Raphael J. F. Berger, Daniel Rettenwander, Stefan Spirk, Christian Wolf, Michael Patzschke, Martin Ertl, Uwe Monkowius, Norbert W. Mitzel
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Extension of the AMBER force field to cyclic α,α dialkylated peptides
Sonja Grubišić, Giuseppe Brancato, Alfonso Pedone, Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Measuring the distance between two mercapto groups with an optical molecular ruler on the nanometer scale
Fan Gao, Erdong Yao, Wei Wang, Hao Chen, Yuguo Ma
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Electronic fluxes during large amplitude vibrations of single, double and triple bonds
Timm Bredtmann, Emanuel Hupf, Beate Paulus
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Structural flexibility of DNA-like conformers of canonical 2′-deoxyribonucleosides
Tymofii Yu. Nikolaienko, Leonid A. Bulavin, Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Perspectives on Raman spectroscopy of graphene-based systems: from the perfect two-dimensional surface to charcoal
Ado Jorio, Luiz Gustavo Cançado
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
The DNA and RNA sugar–phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies
Jiří Šponer, Arnošt Mládek, Judit E. Šponer, Daniel Svozil, Marie Zgarbová, Pavel Banáš, Petr Jurečka, Michal Otyepka
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
Amount-ratio determinations of water isotopologues by dual-laser absorption spectrometry
Antonio Castrillo, Hemanth Dinesan, Giovanni Casa, Gianluca Galzerano, Paolo Laporta, and Livio Gianfrani
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 26 November 2012
Endohedral metallofullerene Sc3NC@C84: a theoretical prediction
Dong-Lai Wang, Hong-Liang Xu, Zhong-Min Su, Guang Xin
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
D 3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes
Yan-Bo Wu, Yan Duan, Gang Lu, Hai-Gang Lu, Pin Yang, Paul von Ragué Schleyer, Gabriel Merino, Rafael Islas, Zhi-Xiang Wang
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
CBe5E (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters
Abril C. Castro, Gerardo Martínez-Guajardo, Thomas Johnson, Jesus M. Ugalde, Yan-bo Wu, José M. Mercero, Thomas Heine, Kelling J. Donald, Gabriel Merino
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes
Da-Zhi Li, Qiang Chen, Yan-Bo Wu, Hai-Gang Lu, Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Plane and simple: planar tetracoordinate carbon centers in small molecules
Chad Crigger, Bernard K. Wittmaack, Marina Tawfik, Gabriel Merino, Kelling J. Donald
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Some novel molecular frameworks involving representative elements
Arindam Chakraborty, Sateesh Bandaru, Ranjita Das, Soma Duley, Santanab Giri, Koushik Goswami, Sukanta Mondal, Sudip Pan, Soumya Sen, Pratim K. Chattaraj
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Selected AB42−/− (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn42−/−
Anastassia N. Alexandrova, Michael J. Nayhouse, Mioy T. Huynh, Jonathan L. Kuo, Arek V. Melkonian, Gerardo Chavez, Nina M. Hernando, Matthew D. Kowal, Chi-Ping Liu
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Electronic structure and bonding of lanthanoid(III) carbonates
Yannick Jeanvoine, Pere Miró, Fausto Martelli, Christopher J. Cramer, Riccardo Spezia
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
The π-conjugated P-flowers C16(PH)8 and C16(PF)8 are potential materials for organic n-type semiconductors
Vu Thi Thu Huong, Truong Ba Tai, Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Neutral noble gas compounds exhibiting a Xe–Xe bond: structure, stability and bonding situation
Israel Fernández, Gernot Frenking
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
(H3N–BH3)4: the ammonia borane tetramer
Doris Guerra, Jorge David,  Albeiro Restrepo
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Many M©Bn boron wheels are local, but not global minima
Yunlong Liao, Clara Leticia Cruz, Paul von Ragué Schleyer, Zhongfang Chen
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Chemical bonding in supermolecular flowers
Abril C. Castro, Mikael P. Johansson, Gabriel Merino, Marcel Swart
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)
Estefanía F. Villanueva, Pilar Redondo, Víctor M. Rayón, Carmen Barrientos, Antonio Largo
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Ultracold fluorine production via Doppler cooled BeF
Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models
Carl McBride, Juan L. Aragones, Eva G. Noya, Carlos Vega
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
A new isomer of C20 and a way to a new C240
Carlos Cárdenas, Francisco Muñoz, Macarena Muñoz, Alejandro Bernardin, Patricio Fuentealba
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives
Panwang Zhou, Jianyong Liu, Songqiu Yang, Junsheng Chen, Keli Han, Guozhong He
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Multi-decker tricarbonyl-bridged sandwich complexes of transition metals: structure, stability and electron-counting rules
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
How are small endohedral silicon clusters stabilized?
Fabrice Avaltroni, Stephan N. Steinmann, Clémence Corminboeuf
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
Rafael Islas, Jordi Poater, Eduard Matito, Miquel Solà
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
DFT studies on the structure and properties of the carbon aluminium Al3C cluster, a pseudohalogen superatom
Qiong Luo
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Binding of cerium monoxide to annulenes and buckybowls
Athanassios C. Tsipis
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy
Viktoras Dryza, Berwyck L. J. Poad, Evan J. Bieske
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Water binding energies of [Pb(amino acid-H)H2O]+ complexes determined by blackbody infrared radiative dissociation
Michael B. Burt, Sarah G. A. Decker, Travis D. Fridgen
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
A metastable He–O bond inside a ferroelectric molecular cavity: (HeO)(LiF)2
Wojciech Grochala
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Molecular rotation in strong-field ionization
M. Fischer, J. Handt, J.-M. Rost, F. Grossmann, and R. Schmidt
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 5 , published: 19 November 2012
Vibrational properties of the polymeric spin crossover (SCO) Fe(II) complexes [{Fe(4-amino-1,2,4-triazole)3}X2]n: a nuclear inelastic scattering (NIS), Raman and DFT study
Sergej Rackwitz, Juliusz A. Wolny, Kai Muffler, Klaus Achterhold, Rudolf Rüffer, Yann Garcia, Rolf Diller, Volker Schünemann
Phys. Chem. Chem. Phys., Vol: 14, No: 42 , published: 14 November 2012
Size-dependent fluorescence properties of [n]cycloparaphenylenes (n = 8–13), hoop-shaped π-conjugated molecules
Mamoru Fujitsuka, Dae Won Cho, Takahiro Iwamoto, Shigeru Yamago, Tetsuro Majima
Phys. Chem. Chem. Phys., Vol: 14, No: 42 , published: 14 November 2012
Cooperativity between hydrogen bonds and beryllium bonds in (H2O)nBeX2 (n = 1–3, X = H, F) complexes. A new perspective
Laura Albrecht, Russell J. Boyd, Otilia Mó, Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 14, No: 42 , published: 14 November 2012
Raman spectra of titanium dioxide (anatase, rutile) with identified oxygen isotopes (16, 17, 18)
Otakar Frank, Marketa Zukalova, Barbora Laskova, Jenö Kürti, János Koltai, Ladislav Kavan
Phys. Chem. Chem. Phys., Vol: 14, No: 42 , published: 14 November 2012
Measurement of Aluminum–Carbon Distances Using S-RESPDOR NMR Experiments
Frédérique Pourpoint, Julien Trébosc, Régis M. Gauvin, Qiang Wang, Olivier Lafon, Feng Deng, Jean-Paul Amoureux
ChemPhysChem., Vol: 13, No: 16 , published: 12 November 2012
Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes
Jun-Ling Jin, Hai-Bin Li, Yun Geng, Yong Wu, Yu-Ai Duan, Zhong-Min Su
ChemPhysChem., Vol: 13, No: 16 , published: 12 November 2012
Hyperfine Coupling Constants on Inner-Sphere Water Molecules of GdIII-Based MRI Contrast Agents
David Esteban-Gómez, Andrés de Blas, Teresa Rodríguez-Blas, Lothar Helm, Carlos Platas-Iglesias
ChemPhysChem., Vol: 13, No: 16 , published: 12 November 2012
Switching Properties of a Spiropyran–Cucurbit[7]uril Supramolecular Assembly: Usefulness of the Anchor Approach
Jesper R. Nilsson, Cátia Parente Carvalho, Shiming Li, José Paulo Da Silva, Joakim Andréasson, Uwe Pischel
ChemPhysChem., Vol: 13, No: 16 , published: 12 November 2012
Three Modes of Proton Transfer in One Chromophore: Photoinduced Tautomerization in 2-(1H-Pyrazol-5-yl)Pyridines, Their Dimers and Alcohol Complexes
Volha Vetokhina, Krzysztof Dobek, Michał Kijak, Izabela I. Kamińska, Keven Muller, Werner R. Thiel, Jacek Waluk, Jerzy Herbich
ChemPhysChem., Vol: 13, No: 16 , published: 12 November 2012
Designing benzosiloles for better optoelectronic properties using DFT & TDDFT approaches
Rajadurai Vijay Solomon, Antony Paulraj Bella, Swaminathan Angeline Vedha, Ponnambalam Venuvanalingam
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study
Xing Gao, Qian Peng, Yingli Niu, Dong Wang, Zhigang Shuai
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model
Nicole Klaffki, Oliver Weingart, Marco Garavelli, Eckhard Spohr
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as building blocks for protic ionic liquids: crossing the thin line between ionic and hydrogen bonded materials
I. Pibiri, A. Pace, S. Buscemi, V. Causin, F. Rastrelli, G. Saielli
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Molecular interactions of 2′-deoxyguanosine 5′-monophosphate with glycine in aqueous media probed via concentration and pH dependent Raman spectroscopic investigations and DFT study
Shweta Singh, Sunil K. Srivastava, P. Donfack, S. Schlücker, A. Materny, B.P. Asthana
Phys. Chem. Chem. Phys., Vol: 14, No: 41 , published: 07 November 2012
Влияние противоионов на гипервалентные взаимодействия в предреакционных комплексах SN2-реакций бисфеноидных соединений элементов второго и третьего периодов
И. В. Гетманский, Р. М. Миняев, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Новые 1,5-дитиа-3-азепаны: трехкомпонентный синтез, стереохимия и фунгицидная активность
В. Р. Ахметова, Н. Н. Мурзакова, Т. В. Тюмкина, Г. Р. Хабибуллина, И. С. Бушмаринов, Л. Ф. Коржова, Н. Ф. Галимзянова
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Conformational analysis of 1,3,2-dioxaphospholan-yl and 4,5-benzo-1,3,2-dioxaphosphol-2-yl 2,2,2-trifluoroacetate
E. A. Ishmaeva, Ya. A. Vereshchagina, D. V. Chachkov, A. Z. Alimova
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Influence of SO2 Molecule Deformation on the Manifestation of S−O Bond Deviation
Okhrimenko B.A., Yushko O.O.
Укр. фiз. ж., Vol: 57, No: 11 , published: 01 November 2012
Взаимодействие краун-эфира с хлоридом иттрия: внутрисферные превращения комплексов в условиях твердофазного термолиза
Ж. В. Доброхотова, С. П. Петросянц, А. Б. Илюхин, В. М. Новоторцев
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Производные (1,3-диформилинденил)циклопентадиенилрутения
С. В. Сафронов, А. М. Шелоумов, П. В. Петровский, М. Г. Езерницкая, А. А. Коридзе
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Обменные и дативные координационные связи в биядерном комплексе цинка
А. О. Борисова, Д. А. Гарновский, Е. В. Коршунова, А. И. Ураев, А. С. Бурлов, К. А. Лысенко
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Синтез новых η6-(арен)хромтрикарбонильных комплексов изоксазолидинов реакцией 1,3-диполярного циклоприсоединения
А. Н. Артемов, Е. В. Сазонова, Е. А. Маврина, Н. Ю. Заровкина
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes
S. A. Nikolaevskii, A. S. Burlov, A. S. Bogomyakov, V. G. Vlasenko, D. A. Garnovskiy, A. G. Starikov, Ya. V. Zubavichus, I. S. Vasilchenko, S. I. Levchenkov, A. I. Uraev
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Syntheses, structure, and tribological study of 1-phenyl-3-methyl-4-dodecyliminomethylenepyrazol-5-one and its complexes with copper(II)
A. S. Burlov, A. S. Antsyshkina, G. G. Sadikov, V. S. Sergienko, A. I. Uraev, E. V. Korshunova, D. A. Garnovskii, T. V. Lifintseva, G. S. Borodkin, A. G. Ponomarenko, G. G. Chigarenko, I. L. Eremenko
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Luminescent zinc(II) and cadmium(II) complexes based on 2-(4,5-dimethyl-1H-imidazol-2-yl)pyridine and 2-(1-hydroxy-4,5-dimethyl-1H-imidazol-2-yl)pyridine
M. B. Bushuev, B. A. Selivanov, N. V. Pervukhina, D. Yu. Naumov, M. I. Rakhmanova, L. A. Sheludyakova, A. Ya. Tikhonov, S. V. Larionov
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Fluorescent Tin(IV) Complexes with Schiff Base Ligands: Synthesis, Structures, and Fluorescence Lifetime
Kentaro Takano, Masayuki Takahashi, Takaaki Fukushima, Makoto Takezaki, Toshihiro Tominaga, Haruo Akashi, Hideaki Takagi, Takashi Shibahara
Bull. Chem. Soc. Jpn., Vol: 85, No: 11 , published: 01 November 2012
SERS under magnetic control
Q.-H. Xu
Annalen der Physik , Vol: 524, No: 11 , published: 01 November 2012
Nanoplasmonic structures for biophotonic applications: SERS overview
A. Gopalakrishnan, M. Malerba, S. Tuccio, S. Panaro, E. Miele, M. Chirumamilla, S. Santoriello, C. Dorigoni, A. Giugni, R. Proietti Zaccaria, C. Liberale, F. De Angelis, L. Razzari, R. Krahne, A. Toma, G. Das, E. Di Fabrizio
Annalen der Physik , Vol: 524, No: 11 , published: 01 November 2012
An array of surface-enhanced Raman scattering substrates based on plasmonic lenses
M. Kahraman, S. Cakmakyapan, E. Ozbay, M. Culha
Annalen der Physik , Vol: 524, No: 11 , published: 01 November 2012
Magnetic Fe3O4-Au core-shell nanostructures for surface enhanced Raman scattering
D.A. Wheeler, S.A. Adams, T. López-Luke, A. Torres-Castro, J.Z. Zhang
Annalen der Physik , Vol: 524, No: 11 , published: 01 November 2012
Синтез и аминометилирование некоторых гетероциклических NH-кислот, содержащих α-нитроксиалкильный заместитель
А. Г. Корепин, Л. Б. Романова, Н. М. Глушакова, В. С. Малыгина, Л. С. Баринова, Г. В. Лагодзинская, Н. Г. Юнда, В. П. Лодыгина
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Регио- и стереоселективный способ превращения эфиров (2S,3R)-β-фенилглицидной кислоты в таксоиды и другие энантиочистые сложные эфиры (2R,3S)-фенилизосерина
А. А. Афонькин, Л. М. Кострикин, А. Е. Шумейко, А. Ф. Попов, А. А. Матвеев , В. Н. Матвиенко, А. Ф. Забудкин
Изв. РАН. Сер. хим., Vol: 2012, No: 11 , published: 01 November 2012
Reaction of diethyl 5-hydrazino-2-(4-methylphenyl)-1,3-oxazol-4-ylphosphonate with acyl isothiocyanates
K. M. Kondratyuk, E. I. Lukashuk, A. V. Golovchenko, V. S. Brovarets
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Synthesis and properties of aminomethoxyderivatives of 1-ethylthiopentane
E. G. Mamedbeili, I. A. Dzhafarov, T. G. Kyazimova, S. I. Ibragimli, Kh. I. Gasanov
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Synthesis of the unsaturated diamines by the Stevens rearrangement of 4-diethylaminobutyn-2-yl-containing ammonium salts
M. O. Manukyan, K. S. Barseghyan, A. V. Babakhanyan, A. A. Shahkhatuni, A. Kh. Gyulnazaryan
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Synthesis of 2-aryl-4-cyano-1,3-oxazole-5-sulfonyl chlorides and N-substituted sulfonamides
A. N. Kornienko, S. G. Pil’o, V. M. Prokopenko, V. S. Brovarets
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Coordination compounds of copper with 2-formylpyridine 4-(dimethylphenyl)thiosemicarbazones
A. P. Gulea, K. S. Lozan-Tyrshu, V. I. Tsapkov, I. D. Korzha, V. F. Rudik
Ж. общ. химии, Vol: 82, No: 11 , published: 01 November 2012
Новые прекурсоры для получения наноматериалов на основе комплекса неодима
А.С. Бережницкая, И.А. Савченко, Е.К. Трунова, А.А. Роговцов, Н.Б. Иваха
Доп. Нац. АН Украïни, Vol: 2012, No: 11 , published: 01 November 2012
Vibrational cooling, heating, and instability in molecular conducting junctions: full counting statistics analysis
Lena Simine, Dvira Segal
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Vibrationally assisted electron transfer mechanism of olfaction: myth or reality?
Ilia A. Solov'yov, Po-Yao Chang, Klaus Schulten
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Geometry determination of complexes in a molecular liquid mixture using electron–vibration–vibration two-dimensional infrared spectroscopy with a vibrational transition density cube method
Rui Guo, Shaul Mukamel, David R. Klug
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 October 2012
Two-Photon Absorption and Time-Resolved Stimulated Emission Depletion Spectroscopy of a New Fluorenyl Derivative
Kevin D. Belfield, Mykhailo V. Bondar, Alma R. Morales, Xiling Yue, Gheorghe Luchita, Olga V. Przhonska, Olexy D. Kachkovsky
ChemPhysChem., Vol: 13, No: 15 , published: 22 October 2012
Effects of Fluorine Substitution on the Shape of Neurotransmitters: the Rotational Spectrum of 2-(2-Fluorophenyl)Ethanamine
Sonia Melandri, Anna Merloni, Assimo Maris
ChemPhysChem., Vol: 13, No: 15 , published: 22 October 2012
Contributions of Various Noncovalent Bonds to the Interaction between an Amide and S-Containing Molecules
Upendra Adhikari, Steve Scheiner
ChemPhysChem., Vol: 13, No: 15 , published: 22 October 2012
The microwave spectrum of neurotransmitter serotonin
Carlos Cabezas, Marcelino Varela, Isabel Peña, Juan C. López, José L. Alonso
Phys. Chem. Chem. Phys., Vol: 14, No: 39 , published: 21 October 2012
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
Francisco José Avila Ferrer, Fabrizio Santoro
Phys. Chem. Chem. Phys., Vol: 14, No: 39 , published: 21 October 2012
Solute–solvent hydrogen-bonding in room temperature ionic liquids studied by Raman spectroscopy
Akira Kobayashi, Koji Osawa, Masahide Terazima, Yoshifumi Kimura
Phys. Chem. Chem. Phys., Vol: 14, No: 39 , published: 21 October 2012
Enhancing strong-field-induced molecular vibration with femtosecond pulse shaping
M. Bitter, E. A. Shapiro, and V. Milner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 4 , published: 17 October 2012
Spectral shifts of the n → π* and π → π* transitions of uracil based on a modified form of solvent reorganization energy
Hai-Sheng Ren, Yun-Kui Li, Quan Zhu, Jun Zhu, Xiang-Yuan Li
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore
Yue-Jie Ai, Rong-Zhen Liao, Wei-Hai Fang, Yi Luo
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Temperature dependent solid-state proton migration in dimethylurea–oxalic acid complexes
Andrew O. F. Jones, Marie-Hélène Lemée-Cailleau, David M. S. Martins, Garry J. McIntyre, Iain D. H. Oswald, Colin R. Pulham, Christopher K. Spanswick, Lynne H. Thomas, Chick C. Wilson
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Competing 1πσ* mediated dynamics in mequinol: O–H versus O–CH3 photodissociation pathways
David J. Hadden, Gareth M. Roberts, Tolga N. V. Karsili, Michael N. R. Ashfold, Vasilios G. Stavros
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
An investigation of the sol–gel process in ionic liquid–silica gels by time resolved Raman and 1H NMR spectroscopy
Anna Martinelli, Lars Nordstierna
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Barrierless photoisomerisation of the “simplest cyanine”: Joining computational and femtosecond optical spectroscopies to trace the full reaction path
Alexander Weigel, Matthias Pfaffe, Mohsen Sajadi, Rainer Mahrwald, Roberto Improta, Vincenzo Barone, Dario Polli, Giulio Cerullo, Nikolaus P. Ernsting, Fabrizio Santoro
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
Substituent Effect on the π Linkers in Triphenylamine Dyes for Sensitized Solar Cells: A DFT/TDDFT Study
Jie Xu, Ligen Zhu, Dong Fang, Biao Chen,  Li Liu,  Luoxin Wang,  Weilin Xu
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
A New Glimpse into the CO2-Philicity of Carbonyl Compounds
Muhannad Altarsha, Francesca Ingrosso, Manuel F. Ruiz-Lopez
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
Complex Formation of d-Metal Ions at the Interface of TbIII-Doped Silica Nanoparticles as a Basis of Substrate-Responsive TbIII-Centered Luminescence
Nikolay Davydov, Asiya Mustafina, Vladimir Burilov,  Elena Zvereva, Sergey Katsyuba, Liliya Vagapova,  Alexander Konovalov,  Igor Antipin
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
Two-Dimensional Infrared Correlation Spectroscopy and Principal Component Analysis on the Carbonation of Sterically Hindered Alkanolamines
Youngeun Cheon,  Young Mee Jung, Jeesun Lee, Heehwan Kim, Jinkyu Im,  Minserk Cheong,  Hoon Sik Kim, Ho Seok Park
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
Bacitracin-Conjugated Superparamagnetic Iron Oxide Nanoparticles: Synthesis, Characterization and Antibacterial Activity
Wenjing Zhang, Xinhao Shi, Jing Huang, Yixuan Zhang, Zirong Wu, Yuezhong Xian
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
Microsolvated transition state models for improved insight into chemical properties and reaction mechanisms
Raghavan B. Sunoj, Megha Anand
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
A push-and-pull model for allosteric anion binding in cage complexes
Johannes M. Dieterich, Guido H. Clever, Ricardo A. Mata
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Microwave spectroscopy and quantum chemical investigation of nine low energy conformers of the 15-crown-5 ether
F. Gámez, B. Martínez-Haya, S. Blanco, J. C. López, J. L. Alonso
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
The effect of the axial ligand on distinct reaction tunneling for methane hydroxylation by nonheme iron(IV)–oxo complexes
Hao Tang, Jia Guan, Lili Zhang, Huiling Liu, Xuri Huang
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Effects of electron configuration and coordination number on the vibrational circular dichroism spectra of metal complexes of trans-1,2-diaminocyclohexane
Christian Merten, Kaitlynd Hiller, Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Contribution of the π electron to the N–HO[double bond, length as m-dash]C hydrogen bond: IR spectroscopic studies of the jet-cooled pyrrole–acetone binary clusters
Yoshiteru Matsumoto, Jun-ichi Iwamoto, Kenji Honma
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Синтез и структура комплекса ацетата кобальта(II) с тиосемикарбазоном N >-(3,5-ди-трет-бутил-4-гидроксибензил)-1H-индол-2,3-диона
Е. Е. Зверева, А. Т. Губайдуллин, С. А. Кацюба, А. Е. Вандюков, Р. Г. Тагашева, С. В. Бухаров, Г. Н. Нугуманова, Н. А. Мукменева
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
О свойствах анионов, образующихся при α-депротонировании α-(о-карборанил-1)- и α-ферроценил-1-алкилбензотриазолов
С. К. Моисеев, М. А. Черевацкая, Т. А. Вербицкая, И. В. Глухов, А. С. Перегудов, В. Н. Калинин
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Molecular structures and vibrational spectra of 2-, 3-and 4-ethylpyridines and 2-, 3-and 4-vinylpyridines by density functional theory and ab initio Hartree–Fock calculations
Y. Sert, F. Ucun, M. Böyükata
Indian J. Phys., Vol: 86, No: 10 , published: 01 October 2012
ONIOM Study of a Proton Shuttle-Catalyzed Stepwise Mechanism for Peptide Bond Formation in the Ribosome
Kazuaki Fukushima, Hideo Iwahashi, Morimitsu Nishikimi
Bull. Chem. Soc. Jpn., Vol: 85, No: 10 , published: 01 October 2012
Квантово-химическое исследование изомеризации бутана на кластерах хлоридов алюминия и кобальта. Смешанные комплексы
М. И. Шилина, И. П. Глориозов, Г. М. Жидомиров
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Окислительно-восстановительные свойства [Fe2(SC6H5)2(NO)4]: эксперимент и квантово-химическое моделирование
Н. А. Санина, А. Г. Кривенко, Р. А. Манжос, Н. С. Емельянова, К. В. Боженко, C. М. Алдошин
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Preparation, Crystal Structures, and Behavior in Solution of Cobalt(III) Complexes Containing 2-Cyanoethylphosphines: trans-[Co(Me2dtc)2{P(CH2CH2CN)nPh3−n}]BF4 (n = 1–3; Me2dtc: N,N-Dimethyldithiocarbamate)
Keiko Kihara, Takayoshi Suzuki, Masakazu Kita, Yukinari Sunatsuki, Masaaki Kojima, Hideo D. Takagi
Bull. Chem. Soc. Jpn., Vol: 85, No: 10 , published: 01 October 2012
Развитие модели спинкроссовера сжимаемой и неоднородных цепочек обменных кластеров
В. А. Морозов
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
1,4-Сопряженное присоединение 2-гидроксинафтазаринов к ациклическим и циклическим α,β-непредельным кетонам. Прототропная кольчато-цепная таутомерия аддуктов
Н. Н. Баланева, О. С. Радченко, В. П. Глазунов, В. Л. Новиков
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Синтетические трансформации сесквитерпеновых лактонов Сообщение 6.* Производные алантолактона и изоалантолактона в реакции Хека
Э. Э. Шульц, А. В. Беловодский, М. М. Шакиров, Г. А. Толстиков
Изв. РАН. Сер. хим., Vol: 2012, No: 10 , published: 01 October 2012
Total Synthesis and Biological Evaluation of Auripyrones A and B
Ichiro Hayakawa, Takuma Takemura, Emi Fukasawa, Yuta Ebihara, Natsuki Sato, Takayasu Nakamura, Kiyotake Suenaga, Hideo Kigoshi
Bull. Chem. Soc. Jpn., Vol: 85, No: 10 , published: 01 October 2012
Внутримолекулярное перераспределение колебательной энергии: от спектров высокого разрешения к динамике в реальном времени
А.А. Макаров, А.Л. Малиновский, Е.А. Рябов
Успехи физ. наук, Vol: 182, No: 10 , published: 01 October 2012
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Vincenzo Barone, Alberto Baiardi, Malgorzata Biczysko, Julien Bloino, Chiara Cappelli, Filippo Lipparini
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations
Jimmy Heimdal, Ulf Ryde
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Cobalt analogues of Roussin's red salt esters: a density functional study
Menyhárt B. Sáros, R. Bruce King
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference
Friedrich Malberg, Alfonso S. Pensado, Barbara Kirchner
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study
Hong-Bin Xie, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
The electronic structure of the lutein triplet state in plant light-harvesting complex II
Enrico Salvadori, Marilena Di Valentin, Christopher W. M. Kay, Alfonso Pedone, Vincenzo Barone, Donatella Carbonera
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
The mechanism of hexamethylenetetramine (HMT) formation in the solid state at low temperature
Vassilissa Vinogradoff, Albert Rimola, Fabrice Duvernay, Gregoire Danger, Patrice Theulé, Thierry Chiavassa
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Nonadiabatic dynamics of a truncated indigo model
Ganglong Cui, Walter Thiel
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Photochemical dynamics of E-iPr-furylfulgide
Jan Boyke Schönborn, Axel Koslowski, Walter Thiel, Bernd Hartke
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Cooperative and Diminutive Interplay Between Lithium and Dihydrogen Bonding in F3YLi…NCH…HMH and F3YLi…HMH…HCN Triads (Y=C, Si; M=Be, Mg)
Mohammad Solimannejad
ChemPhysChem., Vol: 13, No: 13 , published: 17 September 2012
Ground and Electronically Excited Singlet-State Structures of 5-Fluoroindole Deduced from Rotationally Resolved Electronic Spectroscopy and ab Initio Theory
Christian Brand, Olivia Oeltermann, Martin Wilke, Jörg Tatchen, Michael Schmitt
ChemPhysChem., Vol: 13, No: 13 , published: 17 September 2012
Formation and Stability of Bulk Carbonic Acid (H2CO3) by Protonation of Tropospheric Calcite
Juergen Bernard, Markus Seidl, Erwin Mayer,  Thomas Loerting
ChemPhysChem., Vol: 13, No: 13 , published: 17 September 2012
Sensitisation of the Near-Infrared Emission of NdIII from the Singlet State of Porphyrins Bearing Four 8-Hydroxyquinolinylamide Chelates
Aurélie Guenet, Fabrice Eckes, Véronique Bulach, Cristian A. Strassert, Luisa De Cola, Mir Wais Hosseini
ChemPhysChem., Vol: 13, No: 13 , published: 17 September 2012
Precision spectroscopy of high rotational states in H2 investigated by Doppler-free two-photon laser spectroscopy in the EF 1Σg+X 1Σg+ system
G. D. Dickenson, E. J. Salumbides, M. Niu, Ch. Jungen, S. C. Ross, and W. Ubachs
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 11 September 2012
Photoelectron imaging and theoretical calculations of gold–silver hydrides: comparing the characteristics of Au, Ag and H in small clusters
Hua Xie, Xiaopeng Xing, Zhiling Liu, Ran Cong, Zhengbo Qin, Xia Wu, Zichao Tang, Hongjun Fan
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Microwave survey of the conformational landscape exhibited by the propeller molecule triethyl amine
Ha Vinh Lam Nguyen, Raphaela Kannengießer, Wolfgang Stahl
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Vibrational energy relaxation of the ND-stretching vibration of NH2D in liquid NH3
Tim Schäfer, Alexander Kandratsenka, Peter Vöhringer, Jörg Schroeder, Dirk Schwarzer
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Sensitivity of rotational transitions in CH and CD to a possible variation of fundamental constants
Adrian J. de Nijs, Wim Ubachs, and Hendrick L. Bethlem
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 06 September 2012
Квантово-химическое исследование комплексов арилацилазидов с кислотами Льюиса и их перегруппировок в изоцианаты по Курциусу
М. В. Забалов, Р. П. Тигер
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
On the Effects of Changing Gaussian Program Version and SCRF Defining Parameters: Isopropylamine as a Case Study
Ana M. Amado, Sónia M. Fiuza, Luis A. E. Batista de Carvalho, Paulo J. A. Ribeiro-Claro
Bull. Chem. Soc. Jpn., Vol: 85, No: 9 , published: 01 September 2012
Супертетраэдран и его борные аналоги
Р. М. Миняев
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Механизмы миграций атома водорода и фенильной группы в молекуле гептафенилциклогептатриена
Г. А. Душенко, И. Е. Михайлов, О. И. Михайлова, Р. М. Миняев, В. И. Минкин
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Закономерности переэтерификации метилового эфира 3-(3,5-ди-трет-бутил-4-гидроксифенил)пропановой кислоты тетра(гидроксиметил)метаном и свойства продуктов реакции
А. А. Володькин, Г. Е. Заиков, Н. М. Евтеева
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Реакции (E)-1-нитро-3,3,3-трихлор(трифтор)пропенов с енаминами, образующимися из циклоалканонов. Новый тип кольчато-цепной таутомерии в ряду циклобутановых производных и стереохимия продуктов
В. Ю. Коротаев, А. Ю. Барков, В. Я. Сосновских
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Метастабильность органических соединений меди(II). Моделирование методом молекулярной динамики
Е. М. Зубанова, Е. Н. Голубева, Г. М. Жидомиров
Докл. РАН, Vol: 446, No: 2 , published: 01 September 2012
Реакции 3-нитро-1,1,1-тригалогенбут-2-енов с енаминами, образующимися из циклоалканонов. Перегруппировка трифторметилированных 1,2-оксазин-N-оксидов в 1-пирролин-N-оксиды и стереохимия продуктов
В. Ю. Коротаев, А. Ю. Барков, П. А. Слепухин, В. Я. Сосновских
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Синтез и модификация светочувствительных 3-ацил-2-гетарилхромонов, содержащих бромметильную группу в ацильном фрагменте
И. С. Семенова, К. С. Левченко, В. Н. Яровенко, М. M. Краюшкин, В. A. Барачевский, O. И. Кобелева, T. M. Валова
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Синтез 1,6-дигидро-1,6-дигидроксибензо[1,2-d:3,4-d´]бистриазола, 4- и 5-нитро-1,6-дигидро-1,6-дигидроксибензо[1,2-d:3,4-d´]бистриазола и 4,7-дигидро-1,4,7-тригидрокси-1Н-бензо[1,2-d:3,4-d´:5,6-d``]трис[1,2,3]триазола
В. А. Самсонов, Ю. В. Гатилов, Л. Б. Володарский
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Первый синтез макроциклических фуранолабданоидов реакцией циклоприсоединения диацетиленовых производных ламбертиановой кислоты к 1,5-диазидопентану
Ю. В. Харитонов, Э. Э. Шульц, M. М. Шакиров, И. Ю. Багрянская, Г. А. Толстиков
Докл. РАН, Vol: 446, No: 2 , published: 01 September 2012
Structure of 3,3′-bis-(tribromogermyl)propionic acid according to the results of ab initio calculations
V. P. Feshin, E. V. Feshina
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Quantum chemical study of tautomerism of bullvalene, bullvalenol, and the corresponding ketone
S. G. Semenov, M. V. Makarova
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
1,10-quinoid structure and prototropic amino-imine tautomerism of α-aminoanthraquinones
V. Ya. Fain, B. E. Zaitsev, M. A. Ryabov
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Полифенилциклопентадиенильные комплексы редкоземельных элементов
Д. М. Ройтерштейн, М. Е. Миняев, А. А. Михайлюк, К. А. Лысенко, И. В. Глухов, П. А. Беляков
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Quantum chemical DFT study of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes
N. S. Panina, A. V. Eremin, L. S. Gerasimova, A. A. Nikiforov, A. N. Belyaev
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Proline Recognition through C–H···π Interaction within Crystal Structures of DL-Proline–Calix[4]pyrogallolarene Molecular Complexes
Ikuhide Fujisawa, Noriko Harima, Kenji Takagi, Shuichi Hiraoka, Mitsuhiko Shionoya, Kazutaka Murayama, Shinichi Itsuno, Ryo Kato, Katsuyuki Aoki
Bull. Chem. Soc. Jpn., Vol: 85, No: 9 , published: 01 September 2012
Бис(нитро- и полинитрометил-ONN-азокси)азоксифуразаны и некоторые их производные
О. А. Лукьянов, Г. В. Похвиснева, Т. В. Терникова
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Получение и исследование смешанных кристаллов мелоксикама с карбоновыми кислотами
С. А. Мызь, Т. П. Шахтшнейдер, Н. А. Туманов, Е. В. Болдырева
Изв. РАН. Сер. хим., Vol: 2012, No: 9 , published: 01 September 2012
Coordination compounds of 3d-metals salicylates with thiosemicarbazide
T. V. Koksharova, S. V. Kurando, I. V. Stoyanova
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Luminescent thermo- and photocurable silicones doped with a europium complex
V. V. Semenov, N. V. Zolotareva, V. N. Myakov, E. Yu. Ladilina, E. V. Lapshina, M. A. Lopatin, I. Yu. Ruskol, E. I. Alekseeva, S. R. Nanush’yan
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Conformational analysis of 2,2-dimethyl-5-alkyl-1,3-dioxa-2-silacyclohexanes
S. A. Bochkor, V. V. Kuznetsov
Ж. общ. химии, Vol: 82, No: 9 , published: 01 September 2012
Isomerization mechanism of the HcRed fluorescent protein chromophore
Qiao Sun, Zhen Li, Zhenggang Lan, Christoph Pfisterer, Markus Doerr, Stefan Fischer, Sean C. Smith, Walter Thiel
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Photochemical dynamics of indolylmaleimide derivatives
Tatsuhiro Murakami, Manabu Nakazono, Alexey Kondorskiy, Toshimasa Ishida, Shinkoh Nanbu
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Modelling the metal atom positions of the Photosystem II water oxidising complex: a density functional theory appraisal of the 1.9 Å resolution crystal structure
Simon Petrie, Phillip Gatt, Rob Stranger, Ron J. Pace
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
One- and two-photon induced emission in heterobimetallic ZnII–SmIII and ZnII–TbIII complexes with a side-off compartmental ligand
Traian D. Pasatoiu, Augustin M. Madalan, Marian Zamfirescu, Carmen Tiseanu, Marius Andruh
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Strong interactions between copper halides and unsaturated systems: new metallocycles? Or the importance of deformation
Goar Sánchez-Sanz, Ibon Alkorta, José Elguero, Manuel Yáñez, Otilia Mó
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Mesoporous silica as a carrier for topical application: the Trolox case study
L. Gastaldi, E. Ugazio, S. Sapino, P. Iliade, I. Miletto, G. Berlier
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
1H-1,2,4-Triazole as solvent for imidazolium methanesulfonate
Jiangshui Luo, Tran Van Tan, Olaf Conrad, Ivo F. J. Vankelecom
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
“Extra stabilisation” of a pyrene based molecular couple by γ-cyclodextrin in the excited electronic state
Prasun Ghosh, Soumik Mandal, Tarasankar Das, Arnab Maity, Parna Gupta, Pradipta Purkayastha
Phys. Chem. Chem. Phys., Vol: 14, No: 32 , published: 28 August 2012
Functionalized fullerene cations {R–C60}+ from a theoretical point of view
Andrey Yu. Rogachev, Alexander S. Filatov, Marina A. Petrukhina
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Excitation energies of retinal chromophores: critical role of the structural model
Omar Valsson, Celestino Angeli, Claudia Filippi
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Location of protons in N–HN hydrogen-bonded systems: a theoretical study on intramolecular pyridine–dihydropyridine and pyridine–pyridinium pairs
Yukie Mori, Keiko Takano
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Complexation behavior of trivalent actinides and lanthanides with 1,10-phenanthroline-2,9-dicarboxylic acid based ligands: insight from density functional theory
Debashree Manna, Tapan K. Ghanty
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects
Etienne Plésiat, Piero Decleva, Fernando Martín
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Arsenic in prebiotic species: a theoretical approach
M. Toulouze, J. Pilmé, F. Pauzat, Y. Ellinger
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Nanosecond time-resolved IR study of thiobenzoylnitrene
Yonglin Liu, Anthony S. Evans, John P. Toscano
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
A theoretical exploration of unexpected amineπ interactions
Ting Yang, Juan-Juan An, Xin Wang, De-Yin Wu, Wenbo Chen, John S. Fossey
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Ultrafast time resolved studies of the photochemistry of acyl and sulfonyl azides
Jacek Kubicki, Yunlong Zhang, Jiadan Xue, Hoi Ling Luk, Matthew Platz
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Ballistic energy transport along PEG chains: distance dependence of the transport efficiency
Zhiwei Lin, Nan Zhang, Janarthanan Jayawickramarajah, Igor V. Rubtsov
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Ultrafast vibrational dynamics of SCN and N3 in polar solvents studied by nonlinear infrared spectroscopy
Kaoru Ohta, Jumpei Tayama, Keisuke Tominaga
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Vibrational spectra of polyatomic molecules assisted by quantum thermal baths
Florent Calvo, Nguyen-Thi Van-Oanh, Pascal Parneix, Cyril Falvo
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Direct measurement of Criegee intermediate (CH2OO) reactions with acetone, acetaldehyde, and hexafluoroacetone
Craig A. Taatjes, Oliver Welz, Arkke J. Eskola, John D. Savee, David L. Osborn, Edmond P. F. Lee, John M. Dyke, Daniel W. K. Mok, Dudley E. Shallcross, Carl J. Percival
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Новые перегруппировки фосфор-азотистых лигандов
Ю. С. Панова, А. Н. Корнев, В. В. Сущев, А. В. Черкасов, Г. А. Абакумов
Докл. РАН, Vol: 445, No: 5 , published: 11 August 2012
The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory
Olivia Oeltermann, Christian Brand, Bernd Engels, Jörg Tatchen, Michael Schmitt
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Structure and stability of hexa-aqua V(III) cations in vanadium redox flow battery electrolytes
M. Vijayakumar, Liyu Li, Zimin Nie, Zhenguo Yang, JianZhi Hu
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Characterization of an activated iridium water splitting catalyst using infrared photodissociation of H2 tagged ions
Etienne Garand, Joseph A. Fournier, Michael Z. Kamrath, Nathan D. Schley, Robert H. Crabtree, Mark A. Johnson
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Insights into the isomerization of photochromic oxazines from the excitation dynamics of BODIPY–oxazine dyads
Erhan Deniz, Mutlu Battal, Janet Cusido, Salvatore Sortino, Françisco M. Raymo
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Spectral multitude and spectral dynamics reflect changing conjugation length in single molecules of oligophenylenevinylenes
Hiroyuki Kobayashi, Kousuke Tsuchiya, Kenji Ogino, Martin Vacha
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Determining the Structure of L-Arginine and Other Organic Molecules
John M. Thomas
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
Reactions of Doubly Ionized Benzene with Nitrogen and Water: A Nitrogen-Mediated Entry into Superacid Chemistry
Christopher J. Shaffer, Detlef Schröder, Christian Alcaraz, Ján Žabka, Emilie-Laure Zins
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
Surface-Anchored MOF-Based Photonic Antennae
Huayna Cerqueira Streit, Matthias Adlung, Osama Shekhah, Xia Stammer, Hasan Kemal Arslan, Olexandra Zybaylo, Tatjana Ladnorg, Hartmut Gliemann, Matthias Franzreb, Christof Wöll, Claudia Wickleder
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
Surface-Attached Polyhistidine-Tag Proteins Characterized by FTIR Difference Spectroscopy
Philipp Pinkerneil, Jörn Güldenhaupt, Klaus Gerwert, Carsten Kötting
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
EPR Studies on Branched High-Spin Arylnitrenes
Sergei V. Chapyshev, Denis V. Korchagin, Mikhail F. Budyka, Tatiana N. Gavrishova, Patrik Neuhaus, Wolfram Sander
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
Квантово-химическое моделирование механизма образования гидратов аммиака в процессе низкотемпературной кристаллизации при пониженном давлении
А. Н. Петухов, И. В. Воротынцев, С. В. Зеленцов, В. М. Воротынцев
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Синтез бис-спиросочлененных тиапирролизидинооксиндолов методом 1,3-диполярного циклоприсоединения
А. А. Швец, Ю. В. Нелюбина, К. А. Лысенко, С. В. Курбатова
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Квантово-химическое моделирование формирования структуры и протонного переноса в 2-гидроксибензолсульфокислоте, 4-гидрокси-1,3-бензолдисульфокислоте и 1,3-бензолдисульфокислоте
Т. С. Зюбина, Л. В. Шмыглева, Р. В. Писарев, А. С. Зюбин, А. В. Писарева, Ю. А. Добровольский
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Взаимодействие (E)-3-нитро-1,1,1-трихлорбут-2-ена с аминами: диастереоселективный синтез N-замещенных α-трихлорметил-β-нитроаминов
А. Ю. Барков, В. Ю. Коротаев, П. А. Слепухин, М. И. Кодесс, В. Я. Сосновских
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Молекулярная структура гибридных аминокислотных производных фуллерена C60 по данным квантово-химических расчетов
Т. Ю. Долинина, В. Б. Лужков
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Synthesis, Characterization, and Small Hydrocarbon Encapsulation of Dicavitand-Porphyrins
Jun Nakazawa, Jun Hagiwara, Yuichi Shimazaki, Fumito Tani, Yoshinori Naruta
Bull. Chem. Soc. Jpn., Vol: 85, No: 8 , published: 01 August 2012
Геометрические параметры молекулярных структур макротрициклических хелатов в тройных системах ион MII—гидразинометантиоамид—бутан-2,3-дион (M = Co, Ni, Cu) по данным квантово-химического расчета методом DFT B3LYP
О. В. Михайлов, Д. В. Чачков
Изв. РАН. Сер. хим., Vol: 2012, No: 8 , published: 01 August 2012
Complexes of rhodium(III) with N-functionalized calix[4]resorcinolol
E. V. Guseva, V. I. Morozov, T. T. Zinkicheva, A. D. Voloshina, E. I. Grishin
Ж. общ. химии, Vol: 82, No: 8 , published: 01 August 2012
New derivatives obtained from ortho-isobornylphenols and 4,13-diaza-18-crown-6
E. V. Buravlev,I. Yu. Chukicheva, K. Yu. Suponitskii, A. V. Kutchin
Ж. общ. химии, Vol: 82, No: 8 , published: 01 August 2012
Synthesis and Characterization of a Tetracopper(II) Complex Having a [Cu44-O)] Framework Stabilized by the Tetranucleating Macrocyclic Ligand
Yuji Miyazato, Eiji Asato, Masaaki Ohba, Tohru Wada
Bull. Chem. Soc. Jpn., Vol: 85, No: 8 , published: 01 August 2012
Sarcophytonins F and G, New Dihydrofuranocembranoids from a Dongsha Atoll Soft Coral Sarcophyton sp.
Shin-Pin Chen, Bo-Wei Chen, Chang-Feng Dai, Ping-Jyun Sung, Yang-Chang Wu, Jyh-Horng Sheu
Bull. Chem. Soc. Jpn., Vol: 85, No: 8 , published: 01 August 2012
Сопряженные кремний- и германийсодержащие полифлуоренэтинилены, синтезированные в сверхкритическом диоксиде углерода
М. Л. Кештов, Инпинг Цзоу, В. А. Барачевский, О. В. Венидиктова, Д. В. Марочкин, Д. Ю. Годовский, А. Р. Хохлов
Докл. РАН, Vol: 445, No: 4 , published: 01 August 2012
Synthesis, photochromic properties, and complex formation with metal ions of hydrazones based on a spiropyran of oxaindane series
L. D. Popov, I. A. Shcherbakov, A. O. Bulanov, E. Yu. Shasheva, Yu. N. Tkachenko, O. I. Kobeleva, T. M. Vyalova, V. A. Barachevskii
Ж. общ. химии, Vol: 82, No: 8 , published: 01 August 2012
Synthesis of Pyrene-Based Ester Dendrimers for Applications in Dye-Sensitized Solar Cells
Perumal Rajakumar, Kathiresan Visalakshi, Shanmugam Ganesan, Pichai Maruthamuthu, Samuel Austin Suthanthiraraj
Bull. Chem. Soc. Jpn., Vol: 85, No: 8 , published: 01 August 2012
Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals
Remco W. A. Havenith, Frank De Proft, Leonardus W. Jenneskens and Patrick W. Fowler
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Weak interactions between hypohalous acids and dimethylchalcogens
Goar Sánchez-Sanz, Cristina Trujillo, Ibon Alkorta and José Elguero
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study
Haiying Li, Yunxiang Lu, Yingtao Liu, Xiang Zhu, Honglai Liu and Weiliang Zhu
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Shedding new light on the role of the Rydberg state in the photochemistry of aniline
Roman Spesyvtsev, Oliver M. Kirkby, Morgane Vacher and Helen H. Fielding
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Properties of poly(3-halidethiophene)s
Jordi Casanovas, David Aradilla, Jordi Poater, Miquel Solà, Francesc Estrany and Carlos Alemán
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Hydrogen abstraction from n-butanol by the methyl radical: high level ab initio study of abstraction pathways and the importance of low energy rotational conformers
D. Katsikadakos, Y. Hardalupas, A. M. K. P. Taylor and P. A. Hunt
Phys. Chem. Chem. Phys., Vol: 14, No: 27 , published: 21 July 2012
Rotationally resolved magnetic vibrational circular dichroism of the paramagnetic molecule NO
Baoliang Wang, Petr Bouř and Timothy A. Keiderling
Phys. Chem. Chem. Phys., Vol: 14, No: 27 , published: 21 July 2012
Spiked Gold Beads as Substrates for Single-Particle SERS
Paula Aldeanueva-Potel, Enrique Carbó-Argibay, Nicolás Pazos-Pérez, Silvia Barbosa, Isabel Pastoriza-Santos, Ramón A. Alvarez-Puebla, Luis M. Liz-Marzán
ChemPhysChem., Vol: 13, No: 10 , published: 16 July 2012
Probing the electronic structure and chemical bonding of the “staple” motifs of thiolate gold nanoparticles: Au(SCH3)2 and Au2(SCH3)3
Chuan-Gang Ning, Xiao-Gen Xiong, Yi-Lei Wang, Jun Li and Lai-Sheng Wang
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Structure characterization of metal oxide clusters by vibrational spectroscopy: possibilities and prospects
Knut R. Asmis
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Structural variability in transition metal oxide clusters: gas phase vibrational spectroscopy of V3O6–8+
Knut R. Asmis, Torsten Wende, Mathias Brümmer, Oliver Gause, Gabriele Santambrogio, E. Cristina Stanca-Kaposta, Jens Döbler, Andrzej Niedziela and Joachim Sauer
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Mimicking anaesthetic–receptor interaction: a combined spectroscopic and computational study of propofolphenol
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, Fernando Castaño and José A. Fernández
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
A sting in the tail of flexible molecules: spectroscopic and energetic challenges in the case of p-aminophenethylamine
Isabella A. Lobo, David J. D. Wilson, Evan Bieske and Evan G. Robertson
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study
Nawee Kungwan, Felix Plasser, Adélia J. A. Aquino, Mario Barbatti, Peter Wolschann and Hans Lischka
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives
Cyril A. Kenfack, Andrey S. Klymchenko, Guy Duportail, Alain Burger and Yves Mély
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Hydrated alizarin complexes: hydrogen bonding and proton transfer
Hyun Huh, Sung Haeng Cho, Jiyoung Heo, Nam Joon Kim and Seong Keun Kim
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
The photo-dissociation of the pyrrole–ammonia complex—the role of hydrogen bonding in Rydberg states photochemistry
Shmuel Zilberg, Anat Kahan and Yehuda Haas
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Hydrogen bonding of excited states in supramolecular host–guest inclusion complexes
Brian D. Wagner
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Experimentally measured permanent dipoles induced by hydrogen bonding. The Stark spectrum of indole–NH3
Adam J. Fleisher, Justin W. Young and David W. Pratt
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Nonradiative decay dynamics of methyl-4-hydroxycinnamate and its hydrated complex revealed by picosecond pump–probe spectroscopy
Daiki Shimada, Ryoji Kusaka, Yoshiya Inokuchi, Masahiro Ehara and Takayuki Ebata
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
H-bonded network rearrangements in the S0, S1 and D0 states of neutral and cationic p-cresol(H2O)(NH3) complexes
Federico J. Hernández, Marcela C. Capello, Andrés N. Oldani, Juan C. Ferrero, Philippe Maitre and Gustavo A. Pino
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials
Jianzhang Zhao, Shaomin Ji, Yinghui Chen, Huimin Guo and Pei Yang
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
The role of hydrogen bonding in excited state intramolecular charge transfer
Francis A. S. Chipem, Anasuya Mishra and G. Krishnamoorthy
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state
Min-Wen Chung, Jia-Ling Liao, Kuo-Chun Tang, Cheng-Chih Hsieh, Tsung-Yi Lin, Chun Liu, Gene-Hsiang Lee, Yun Chi and Pi-Tai Chou
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules
Sanghyuk Park, Ji Eon Kwon and Soo Young Park
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Первое определение кристаллической структуры метавивианита Fe2+Fe23+(PO4)2(OH)2 · 6H2O
Р. К. Расцветаева, С. М. Аксенов, Н. В. Чуканов
Докл. РАН, Vol: 445, No: 1 , published: 01 July 2012
Synthesis and Properties of Tris-Fused Tetrathiafulvalene Analogues Possessing [3]Dendralene Moieties
Yoshihiro Kajiwara, Shojun Hino, Yohji Misaki
Bull. Chem. Soc. Jpn., Vol: 85, No: 7 , published: 01 July 2012
Синтез нитроксильных радикалов при помощи прямой нуклеофильной функционализации связи C—H в азадиеновых системах
М. В. Вараксин, Е. В. Третьяков, И. А. Утепова, Г. В. Романенко, А. С. Богомяков, Д. В. Стась, Р. З. Сагдеев, В. И. Овчаренко, О. Н. Чупахина
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Синтез и химические свойства 3,4,5-трис(диэтиламино)-1,2-дифосфациклопентадиенида натрия
В. А. Милюков, Л. Р. Шакирова, И. А. Безкишко, Д. Б. Криволапов, О. Г. Синяшин
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Reaction of methyl 1-bromocyclohexanecarboxylate with zinc and 3-aryl-2-cyanopropenoic acids amides
N. F. Kirillov, E. A. Nikiforova, S. N. Shurov, P. A. Slepukhin, M. I. Vakhrin
Ж. общ. химии, Vol: 82, No: 7 , published: 01 July 2012
Application of Bader’s atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion
G. V. Baryshnikov, B. F. Minaev, V. A. Minaeva, A. T. Podgornaya, H. Ågren
Ж. общ. химии, Vol: 82, No: 7 , published: 01 July 2012
Новые реакции, функциональные соединения и материалы в ряду кумарина и его аналогов
В. Ф. Травень, А. В. Манаев, А. Ю. Бочков, Т. А. Чибисова, И. В. Иванов
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Полимерные гетерометаллические диметилмалонатные комплексы CuII с ионами калия и кадмия
Н. В. Заузолкова, Е. Н. Зорина, А. А. Сидоров, Г. Г. Александров, А. С. Лермонтов, В. В. Минин, А. В. Ротов, Е. А. Уголкова, Н. Н. Ефимов, М. А. Кискин, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Необычное строение нового диметилмалонатного координационного полимера с атомами стронция и VO2+-фрагментами
Е. С. Бажина, М. Е. Никифорова, Г. Г. Александров, Н. Н. Ефимов, М. А. Кискин, Е. А. Уголкова, В. В. Минин, А. А. Сидоров, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2012, No: 7 , published: 01 July 2012
Синтез и исследование биядерного комплекса меди с этиловым эфиром 5-(2-пиридил)-1,2,4-триазолилуксусной кислоты
Д. Н. Хоменко, Р. А. Дорощук, Р. Д. Лампека
Доп. Нац. АН Украïни, Vol: 2012, No: 6 , published: 01 July 2012
Modification of Alkaloid Structure in the Conium Drug with Fullerenes C60
Zabolotnyi M.A., Momot A.I., Dovbeshko G.I., Gnatyuk E.P., Solyanyk G.I., Dmytrenko O.P., Kulish N.P., Fedina K.V.
Укр. фiз. ж., Vol: 57, No: 7 , published: 01 July 2012
Protolytic and complexing properties of hetarylhydrazones derived from o-tosylaminobenzaldehyde
L. D. Popov, O. I. Askalepova, E. B. Kaimakan, Yu. P. Tupolova, I. N. Shcherbakov, S. I. Levchenkov, V. V. Lukov, O. V. Maevskii, V. A. Kogan, A. S. Burlov, A. A. Zubenko
Ж. общ. химии, Vol: 82, No: 7 , published: 01 July 2012
Lanthanide complexes with alkylsulfamoyl-substituted octaphenyltetraazaporphyrins
T. A. Rumyantseva, V. P. Kulinich, G. P. Shaposhnikov
Ж. общ. химии, Vol: 82, No: 7 , published: 01 July 2012
Синтез и исследование новых координационных соединений уранил-иона на основе 3-(2'-гидроксифенил)-5-(2''-пиридил)-1,2,4-триазола
Д.Н. Хоменко, Р.А. Дорощук, И.В. Распертова, Р.Д. Лампека
Доп. Нац. АН Украïни, Vol: 2012, No: 7 , published: 01 July 2012
Vibrationally resolved N 1s absorption spectra of the acrylonitrile molecule
Vita Ilakovac, Ymène Houari, Stéphane Carniato, Jean-Jacques Gallet, Edwin Kukk, and Davor Horvatić
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 6 , published: 29 June 2012
Electronic structure, molecular electrostatic potential and spectral characteristics of pillar[6]arene hosts and their complexes with n-octyltriethylammonium ions
Swarada R. Peerannawar and Shridhar P. Gejji
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Vibrational Circular Dichroism versus Optical Rotation Dispersion and Electronic Circular Dichroism for diastereomers: the stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one
Ewoud De Gussem, Patrick Bultinck, Marion Feledziak, Jacqueline Marchand-Brynaert, Christian V. Stevens and Wouter Herrebout
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Surface-enhanced Raman spectroscopic study of p-aminothiophenol
Yi-Fan Huang, De-Yin Wu, Hong-Ping Zhu, Liu-Bin Zhao, Guo-Kun Liu, Bin Ren and Zhong-Qun Tian
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Intramolecular hydrogen atom migration along the backbone of cationic and neutral radical tripeptides and subsequent radical-induced dissociations
Junfang Zhao, Tao Song, Minjie Xu, Quan Quan, K. W. Michael Siu, Alan C. Hopkinson and Ivan K. Chu
Phys. Chem. Chem. Phys., Vol: 14, No: 24 , published: 28 June 2012
Infrared spectra of ethylene clusters: (C2D4)2 and (C2D4)3
M. Rezaei, K. H. Michaelian, A. R. W. McKellar and N. Moazzen-Ahmadi
Phys. Chem. Chem. Phys., Vol: 14, No: 23 , published: 21 June 2012
Спектральные проявления диводородной связи в насыщенных углеводородах
И. И. Гринвальд, Домрачев, И. Ю. Калагаев
Докл. РАН, Vol: 446, No: 6 , published: 21 June 2012
Conformational Distributions of N-Acetyl-L-cysteine in Aqueous Solutions: A Combined Implicit and Explicit Solvation Treatment of VA and VCD Spectra
Mohammad Reza Poopari, Zahra Dezhahang,  Guochun Yang,  Dr. Yunjie Xu
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
An ATR-FTIR Study on the Effect of Molecular Structural Variations on the CO2 Absorption Characteristics of Heterocyclic Amines, Part II
Kelly Robinson , Adam McCluskey, Moetaz I. Attalla
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
Stabilizing H3: Or Are We Stabilizing a Proton?
Sławomir J. Grabowski,  Roald Hoffmann
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
Spiral Intramolecular Charge Transfer and Large First Hyperpolarizability in Möbius Cyclacenes: New Insight into the Localized π Electrons
Rong-Lin Zhong,  Hong-Liang Xu,  Zhong-Min Su,  Zhi-Ru Li,  Shi-Ling Sun, Yong-Qing Qiu
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
Theoretical study of HKrOX (X = F, Cl, Br and I): structure, anharmonic vibrational spectroscopy, stability and bonding
Zhengguo Huang, Lingfei Guo, Tingting Shen, Lingling Ma and Xiqian Niu
Phys. Chem. Chem. Phys., Vol: 14, No: 22 , published: 14 June 2012
IR and IR + UV spectroscopy of isolated [Al–AcPheOMe]n+ cluster cations (n = 1, 3)
P. M. Bialach, T. C. Martin and M. Gerhards
Phys. Chem. Chem. Phys., Vol: 14, No: 22 , published: 14 June 2012
Conformational dynamics of di-(perylene bisimide acrylate) and its footprints in steady-state, time-resolved, and fluorescence-correlation spectroscopy
Florian Spreitler, Michael Sommer, Mukundan Thelakkat and Jürgen Köhler
Phys. Chem. Chem. Phys., Vol: 14, No: 22 , published: 14 June 2012
Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm
Sachin D. Yeole, Nityananda Sahu and Shridhar R. Gadre
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Single-Crystal X-Ray Diffraction, Isolated-Molecule and Cluster Electronic Structure Calculations, and Scanning Electron Microscopy in an Organic solid: Models for Intramolecular Motion in 4,4′-Dimethoxybiphenyl
Xianlong Wang,  Lolita Rotkina,  Hong Su, Peter A. Beckmann
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Examination of the Coordination Sphere of AlIII in Trifluoromethyl-Heteroarylalkenolato Complex Ions by Gas-Phase IRMPD Spectroscopy and Computational Modelling
Lisa Brückmann,  Wieland Tyrra,  Sanjay Mathur,  Giel Berden,  Jos Oomens,  Anthony J. H. M. Meijer,  Mathias Schäfer
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Bonding of Gold with Unsaturated Species
Paola Nava,  Denis Hagebaum-Reignier, Stéphane Humbel
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Mutual Influence between Halogen Bonds and Cation–π Interactions: A Theoretical Study
Yunxiang Lu , Yingtao Liu , Haiying Li, Xiang Zhu,  Honglai Liu,  Weiliang Zhu
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Some Evidence for the Formation of an Azo Bond during the Electroreduction of Diazonium Salts on Au Substrates
Alejandra M. Ricci,  Lucila P. Méndez De Leo,  Federico J. Williams, Ernesto J. Calvo
ChemPhysChem., Vol: 13, No: 8 , published: 04 June 2012
Theoretical Study on the Photocyclization Mechanism of Diarylethenes with Transition-Metal Substituents
Makoto Hatakeyama, Satoshi Yokojima, Keiko Shinoda, Takashi Koike, Munetaka Akita,  Shinichiro Nakamura
Bull. Chem. Soc. Jpn., Vol: 85, No: 6 , published: 01 June 2012
Критерии ароматичности мезоионных гетероциклов
Ю. И. Нейн, Ю. Ю. Моржерин
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Химические сдвиги в спектре ЯМР 13С бензофеноназина как стандарт для конфигурационного отнесения азинов с ароматическими заместителями
А. В. Афонин, И. А. Ушаков, Д. В. Павлов, Е. П. Леванова, Г. Г. Левковская
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Соотношение между свободными и входящими в состав разных гетероассоциатов молекулами раствора HF—Me2CO
Г. В. Юхневич, Е. Г. Тараканова, С. И. Каргов
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Внутримолекулярная циклизация S-алкилпроизводных аминомеркаптоимидазолов и бензимидазолов как метод аннелирования тиадиазинового цикла
Н. И. Гапоненко, А. А. Колодина, А. В. Лесин, С. В. Курбатова
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Региоселективность N-замещения при бис-алкилировании 1,2,4-триазоло[1,5-a]бензимидазол-2-тиона
Т. А. Кузьменко, В. В. Кузьменко , Л. Н. Диваева, А. С. Морковник, Г. С. Бородкин
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
ИК-спектры и спектры КР, водородные связи и конформации N-(2-гидроксиэтил)-4,6-диметил-2-оксо-1,2-дигидропиримидина — лекарственного препарата «Ксимедон»
Е. Е. Зверева, И. И. Вандюкова, А. Е. Вандюков, С. А. Кацюба, А. Р. Хаматгалимов, В. И. Коваленко
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Синтез пространственно экранированных бензохинонметакрилатов
М. П. Шурыгина, О. В. Маркина, Н. О. Дружков, Т. И. Куликова, А. В. Черкасов, А. В. Пискунов, С. А. Чесноков, В. К. Черкасов
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Особенности реакций конденсированных бензодиазепинов с алкинами, содержащими электроноакцепторные группы
Л. Г. Воскресенский, Т. Н. Борисова, М. И. Бабаханова, С. В. Акбулатов, А. С. Царькова, А. А. Титов, В. Н. Хрусталев, А. В. Варламова
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Синтез азецино[5,4- b]индолов и индоло[3,2- e][2]бензазонинов тандемной трансформацией гидрированных индолохинолизинов и индолизинов
Л. Г. Воскресенский, Т. Н. Борисоваа А. А. Титов, А. В. Листратова, Л. Н. Куликова, А. В. Варламов, В. Н. Хрусталев, Г. Г. Александров
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Сдваивание метиленактивных соединений через метиленовый мостик с помощью бис(диметиламино)метана Сообщение 1. Синтез 2,4-бис(дифенилфосфорил)глутаронитрила
Ю. Г. Гололобов, С. В. Барабанов, А. С. Перегудов, П. В. Петровский, В. Н. Хрусталев
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Synthesis and Structure of a Neutral AuI4NiII2 Hexanuclear Complex Containing d-Penicillaminate and 1,2-Bis(diphenylphosphino)ethane
Asako Igashira-Kamiyama, Natsuko Matsushita, Raeeun Lee, Kiyoshi Tsuge, Takumi Konno
Bull. Chem. Soc. Jpn., Vol: 85, No: 6 , published: 01 June 2012
Coordination compounds of Schiff base containing urea moiety
D. Kumara, Arun Syamalb, A. Guptaa, V. Pandeyc, Mukesh Ranid
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Evaluation of stability constants of consecutive ternary complex equilibria in aqueous and aqua-dioxan media
K. V. Santhee Devi , B. Rama Raju, G. Nageswara Rao
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Synthesis, spectroscopic characterization, thermal decomposition and antimicrobial studies of manganese(III), iron(III) and  cobalt(III) complexes with Schiff base derived from thiophene-2-carboxaldehyde and 2-aminobenzoic acid
V. P. Nisha, N. Subhadrambika, S. S. Swathy, K. Mohanan
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Синтез, структура, твердофазный термолиз и каталитические свойства комплексов биядерных цимантренкарбоксилатов Ce, Nd, Eu и Gd с ДМСО
П. С. Коротеев, Ж. В. Доброхотова, А. Б. Илюхин, К. П. Бирин, М. С. Моторнова, В. М. Новоторцев
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Новые гетерохелатные комплексы оксованадия(IV): синтез, строение, спектры ЭПР и фотолюминесцентные свойства
Е. С. Бажина, М. Е. Никифорова, Г. Г. Александров, Н. Н. Ефимов, Е. А. Уголкова, В. В. Минин, С. А. Козюхин, А. А. Сидоров, В. М. Новоторцев, И. Л. Еременко
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Синтез и координационные свойства 5-фенил- и 5-пиридилметилензамещенных 2-селеногидантоинов и 2-селеноимидазол-4-онов
М. Ю. Стеклов, А. Н. Чернышева, Р. Л. Антипин, А. Г. Мажуга, Е. К. Белоглазкина,А. А. Моисеева, Е. Д. Стрельцова, Н. В. Зык
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Synthesis, spectral, thermal, catalytic and biological studies of some transition metal complexes with unsymmetrical Schiff base ligand
Gaurav B. Pethe, Amit R. Yaul, Anand S. Aswar
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Synthesis, characterization and biological activity of metal complexes with 4-aminoantipyrine Schiff bases of 5-chloro salicylaldehyde and 3-ethoxy salicylaldehyde
B. Anupamaa, K. Mounikaa, M. Sunithaa, C. Gyana Kumaria,  Ch. Venkata Ramana Reddyb
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Investigation on ternary complex formation between maltol and dipeptides with CoII, NiII and ZnII; Potentiometric, synthetic and antibacterial studies
K. Ravikiran, Ch. Saraladevi, P. Ettaiah
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Microwave assisted one pot 1,3-dipolar cycloaddition reactions of novel dihydropyran derived nitrone
Bhaskar Chakraborty, Prawin Kumar Sharma
J. Indian Chem. Soc., Vol: 89, No: 6 , published: 01 June 2012
Синтез и свойства новых триазольных метанофуллеренов в условиях «clickchemistry»
В. П. Губская, Ш. К. Латыпов, Ф. Г. Сибгатуллина, А. А. Баландина, Т. А. Желонкина, Г. М. Фазлеева, Л. Н. Исламова, Д. Р. Шарафутдинова, И. А. Нуретдинов, О. Г. Синяшин
Изв. РАН. Сер. хим., Vol: 2012, No: 6 , published: 01 June 2012
Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water
Anne B. McCoy, Timothy L. Guasco, Christopher M. Leavitt, Solveig G. Olesen and Mark A. Johnson
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
Identifying structural distortion in doped VO2 with IR spectroscopy
Ran Long, Bingyan Qu, Renchang Tan, Yongfu Sun, Xiaogang Tan, Wu Ying, Bicai Pan, Yujie Xiong and Yi Xie
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules
Tymofii Yu. Nikolaienko, Leonid A. Bulavin and Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction
M. Monge-Palacios, J. C. Corchado and J. Espinosa-Garcia
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons
Aude Simon, Mathias Rapacioli, Joëlle Mascetti and Fernand Spiegelman
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Theoretical study of triatomic silver (Ag3) and its ions with coupled-cluster methods and correlation-consistent basis sets
Ming-Ju Huang and John D. Watts
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Mechanistic aspects of photo-induced formation of peroxide ions on the surface of cubic Ln2O3 (Ln = Nd, Sm, Gd) under oxygen
Xiao-Lian Jing, Qing-Chuan Chen, Chong He, Xue-Quan Zhu, Wei-Zheng Weng, Wen-Sheng Xia and Hui-Lin Wan
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study
Alla G. Ponomareva, Yevgen P. Yurenko, Roman O. Zhurakivsky, Tanja van Mourik and Dmytro M. Hovorun
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
The potential energy surface of isomerising disilyne
Mark M. Law, Jonathan T. Fraser-Smith and Carlo U. Perotto
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Cooperative effects of hydrogen, lithium and halogen bonding on F–H/LiOH2 complexes
Sean A. C. McDowell and Hasina K. Yarde
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations
James B. Robinson and Peter J. Knowles
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
Ove Christiansen
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Photodissociation dynamics of tert-butylnitrite following excitation to the S1 and S2 states. A study by velocity-map ion-imaging and 3D-REMPI spectroscopy
Andreas M. Wenge, Andreas Schmaunz, Uwe Kensy and Bernhard Dick
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures
Feng Gao and D. Wayne Goodman
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Sulfur dioxide adsorption and photooxidation on isotopically-labeled titanium dioxide nanoparticle surfaces: roles of surface hydroxyl groups and adsorbed water in the formation and stability of adsorbed sulfite and sulfate
Charith E. Nanayakkara, John Pettibone and Vicki H. Grassian
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
Florian Dommert, Katharina Wendler, Prof. Dr. Robert Berger, Dr. Luigi Delle Site, Prof. Dr. Christian Holm
ChemPhysChem., Vol: 13, No: 7 , published: 14 May 2012
Comparison of Low-Frequency Spectra between Aromatic and Nonaromatic Cation Based Ionic Liquids Using Femtosecond Raman-Induced Kerr Effect Spectroscopy
Hideaki Shirota
ChemPhysChem., Vol: 13, No: 7 , published: 14 May 2012
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate
Alfonso S. Pensado, Martin Brehm, Jens Thar, Ari P. Seitsonen, Barbara Kirchner
ChemPhysChem., Vol: 13, No: 7 , published: 14 May 2012
Structure–Property Relationships in Ionic Liquids: A Study of the Anion Dependence in Vaporization Enthalpies of Imidazolium-Based Ionic Liquids
Dzmitry H. Zaitsau, Koichi Fumino, Vladimir N. Emel'yanenko, Andrei V. Yermalayeu,  Ralf Ludwig, Sergey P. Verevkin
ChemPhysChem., Vol: 13, No: 7 , published: 14 May 2012
Bonding and structure of disilenes and related unsaturated group-14 element compounds
Mitsuo Kira
Proc. Jap. Acad. B, Vol: 88, No: 5 , published: 11 May 2012
Observation of the fine structure for rovibronic spectral lines in the visible part of emission spectra of D2
B. P. Lavrov, I. S. Umrikhin, and A. S. Zhukov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 5 , published: 09 May 2012
The neutral analogue of Roussin's red salt anion: a density functional study
Menyhárt B. Sárosi, Luminiţa Silaghi-Dumitrescu and R. Bruce King
Phys. Chem. Chem. Phys., Vol: 14, No: 17 , published: 07 May 2012
Surface-Enhanced Raman Scattering (SERS) on transition metal and semiconductor nanostructures
Xiaotian Wang, Wensheng Shi, Guangwei She and Lixuan Mu
Phys. Chem. Chem. Phys., Vol: 14, No: 17 , published: 07 May 2012
Исследование нечетных электронных состояний молекул Хе2 в области Xe*(5p56p, 5d, 7s, 6d) методом резонансной многофотонной ионизации
М. А. Ходорковский, А. А. Беляева, Л. П. Ракчеева, П. Ю. Сердобинцев, А. С. Мельников, И. А. Шевкунов, Н. А. Тимофеев, А. А. Пастор
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
Герматраны и их квази и гипоаналоги с высокоэлектроотрицательным заместителем у атома Ge
М. Г. Воронков, А. А. Корлюков, Г. С. Самохин, Д. В. Вражнов, Т. А. Кочина
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
FTIR spectroscopic and quantum chemical studies on hydantoin
Gulce Ogruc Ildiz, Ismail Boz, Ozan Unsalan
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
Влияние галогензамещения на структуру и электронные спектры флуороновых красителей
Е. А. Слюсарева, Ф. Н. Томилин, А. Г. Сизых, Е. Ю. Танкевич, А. А. Кузубов, С. Г. Овчинников
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
Синтез и строение арил(гетарил)спиропирролидонов
В. М. Берестовицкая, И. А. Литвинов, О. С. Васильева, А. А. Никоноров, Е. С. Остроглядов, Д. Б. Криволапов
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
Синтез линейных и циклических соединений, включающих 3,4-бис(фуразан-3-ил)фуроксановый фрагмент
А. И. Степанов, А. А. Астратьев, Д. В. Дашко, Н. П. Спиридонова, С. Ф. Мельникова, И. В. Целинский
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
Потенциальные поверхности возбужденных состояний нитрозильных комплексов рутения: конические пересечения и эффект Яна—Теллера
В. И. Барановский, Д. А. Мальцев, О. В. Сизова
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
Нуклеогенные трехкоординированные катионы элементов 14-й группы
Т. А. Кочина, Е. Н. Синотова, Д. В. Вражнов, М. Г. Воронков
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
One-Step Synthesis and Association of Alkylimidovanadium(V) Compounds
Masafumi Nishina, Toshiyuki Moriuchi, Toshikazu Hirao
Bull. Chem. Soc. Jpn., Vol: 85, No: 5 , published: 01 May 2012
Исследование спектра слабосвязанного молекулярного комплекса Kr–CO в миллиметровом диапазоне длин волн
А. А. Долгов, В. А. Панфилов, А. В. Потапов, Л. А. Сурин
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
Спектроскопические свойства фармакологически активных фенолов
Г. Б. Толсторожев, И. В. Скорняков, М. В. Бельков, О. И. Шадыро, Г. И. Полозов, В. Л. Сорокин, Г. А. Ксендзова
Оптика и спектроскопия, Vol: 112, No: 5 , published: 01 May 2012
Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N•X(Y)•HF (X = Cl, Br and Y = F, Cl, Br) Complexes
Pan-Pan Zhou, Wen-Yuan Qiu, Shubin Liu and Neng-Zhi Jin
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2012
From Single Molecule to Crystal: Mapping Out the Conformations of Tartaric Acids and Their Derivatives
Agnieszka Janiak,  Urszula Rychlewska,  Marcin Kwit, Urszula Stępień,  Krystyna Gawrońska,  Jacek Gawroński
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides
Chen Han, Jianping Wang
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Isolated β-Turn Model Systems Investigated by Combined IR/UV Spectroscopy
Kirsten Schwing, Holger Fricke,  Kristina Bartl,  Jolanta Polkowska,  Thomas Schrader,  Markus Gerhards
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Theoretical Investigation on SERS of Pyridine Adsorbed on Cn Clusters Induced by Charge Transfer: A Hint that SERS Could be Applied on Many Materials
Xiangkai Kong,  Qianwang Chen,  Ran Li,  Kai Cheng,  Nan Yan,  Jian Chen, Yumei Zhou
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Unfolding a Photoswitchable Azo-Foldamer Reveals a Non-Covalent Reaction Mechanism
Sebastian Braun,  Marcus Böckmann, Dominik Marx
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Сопряженные поли(фторалкилэфиртиофены), синтезированные в сверхкритическом диоксиде углерода
М. Л. Кештов, А. М. Лопатин, Д. В. Марочкин, Фанг-Чунг Чен ,  А. Р. Хохлов
Докл. АН(Россия), Vol: 443, No: 5 , published: 11 April 2012
Li2 Trapped inside Tubiform [n] Boron Nitride Clusters (n=4–8): Structures and First Hyperpolarizability
Fang Ma, Zhong-Jun Zhou, Ying-Tao Liu
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
Conformations of Serine in Aqueous Solutions as Revealed by Vibrational Circular Dichroism
Peiyang Zhu, Guochun Yang, Mohammad Reza Poopari, Zhi Bie, Yunjie Xu
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
Conformational Analysis of Green Apple Flavour: The Gas-Phase Structure of Ethyl Valerate Validated by Microwave Spectroscopy
H. Mouhib, W. Stahl
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
X-ray diffraction study of isomorphous crystal nonahydrates of aluminum, gallium, and scandium perchlorates
A. G. Davidian, O. N. Pestova, G. L. Starova, V. V. Gurzhii, L. A. Myund, M. K. Khripun
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Региоизомерные 4 -амино- и 6- аминопиразоло[3,4 -b]пиридины: синтез и определение строения с использованием спектроскопии ЯМР и РСА
А. А. Петров, А. Н. Касаточкин, Е. Е. Емелина, М. Хаукка
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Квантово-химическое исследование гидрирования боразина и полиборазинов в присутствии кислот Льюиса
А. С. Лисовенко, А. Ю. Тимошкин
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Synthesis and transformations of new 3-oxo(thioxo)-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid derivatives
I. V. Dyachenko, M. V. Vovk
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Transamination of cyanothioacetamide with morpholine. Molecular and crystal structure of 3-(morpholin-1-yl)-3-thioxopropanenitrile and 3-(morpholin-1-yl)-3-thioxopropanethioamide
V. D. Dyachenko, A. N. Chernega, S. V. Dyachenko
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Features of the molecular structure of pyridinium salts and their dissolving power with respect to cellulose
E. S. Sashina, D. A. Kashirskii, E. V. Martynova
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Mukaiyama reagents in the synthesis of (E)-2-(1H-benzo[d]imidazol-2-yl)-2-[1-alkylpyridin-2(1H)ylidene]acetonitriles and their further electronic rearrangements effected by the action of acids and alkylating agents
T. A. Saraeva, G. E. Khoroshilov, R. I. Zubatyuk, O. V. Shishkin
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Квантовохимическое моделирование реакций нуклеофильного замещения в комплексах cis-Pt(NH3)2Cl2 и cis-Pd(NH3)2Cl2
Н. С. Панина, А. Н. Беляев, А. В. Еремин, М. А. Степанова, А. И. Панин
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Кристаллические и молекулярные структуры октаядерных смешанно-валентных пропионата и бутирата кобальта(II,III) с остовом типа «этажерки»
А. И. Фишер, В. А. Кузнецов, А. В. Щукарев, А. Н. Беляев
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Комплексы платины с 2,2´-дипиридиламином
Ц. Ван, П. В. Гущин, Н. А. Бокач, М. Хаукка, В. Ю. Кукушкин
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Самоиммобилизующиеся катализаторы полимеризации этилена на основе различных феноксииминных галоидных комплексов титана
Н. И. Иванчева, Д. В. Саниева, С. П. Федоров, И. В. Олейник, И. И. Олейник, Г. А. Толстиков, С. С. Иванчева
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
Study of the coordination properties of cobalt 5,15-di(ortho-nitrophenyl)-2,8,12,18-tetramethyl-3,7,13,17-tetrabutylporphyrinate in the reaction with nitrogen organic bases
S. V. Zaitseva, S. A. Zdanovich, O. I. Koifman
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Studies on rovibrational energies in the ground state of nitrogen molecule using an algebraic approach
Qunchao Fan, Weiguo Sun, Huidong Li, Hao Feng
Indian J. Phys., Vol: 86, No: 4 , published: 01 April 2012
Новые диамиды 2,2´- дипиридил- 6,6´- дикарбоновой кислоты: синтез, координационные свойства, возможности применения в электрохимических сенсорах и жидкостной экстракции
Д. О. Кирсанов, Н. Е. Борисова, М. Д. Решетова, А. В. Иванов, Л. А. Коротков, И. И. Елисеев, М. Ю. Аляпышев, И. Г. Спиридонов, А. В. Легин, Ю. Г. Власов, В. А. Бабаин
Изв. РАН. Сер. хим., Vol: 2012, No: 4 , published: 01 April 2012
A simulated annealing based study to design optimum pulses for selective target excitation in vibrational levels
S. Guha, N. Mukherjee, P. Chaudhury
Indian J. Phys., Vol: 86, No: 4 , published: 01 April 2012
Reaction of diethyl 1-acylamino-2,2-dichloroethenylphosphonates with amino acids esters
K. M. Kondratyuk, E. I. Lukashuk, A. V. Golovchenko, E. B. Rusanov, V. S. Brovarets
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Synthesis and investigation of organosilicon dendrimers based on octavinylsilsesquioxane and sulfenyl chlorides of metal acetylacetonates
M. V. Tutov, N. P. Shapkin, E. I. Karpova, V. V. Bazhenov, A. B. Slobodyuk
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Extraction and complexation of copper(II) with para-tert-butylbenzhydrazide and its N′,N′-dimethyl derivative
V. Yu. Gusev, D. A. Muksinova, A. V. Radushev
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Complex formation of 5-hydroxyorotic acid with copper(II) ions in water solutions
V. Yu. Mishinkin, S. A. Grabovskii, N. N. Kabal’nova, Yu. I. Murinkin
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Synthesis of 4-alkyl-2-aryl-1,3-oxazole[5,4-d]pyrimidine-7(4H)-thiones and 6-alkyl-2-aryl-1,3-oxazole[5,4-d]pyrimidin-7(6H)-ones from 2-aroylamino-3,3-dichloroacrylonitriles
A. P. Kozachenko, O. V. Shablykin, V. S. Brovarets
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Acid-base interaction of octaaryltetraazaporphyrin complexes in a proton-donor medium
O. G. Khelevina, N. V. Chizhova, A. S. Malyasova, E. A. Kokareva
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Sandwich complexes of yttrium, neodymium, gadolinium, and dysprosium with meso-trans-di(hexadecyl)-tetrabenzoporphyrin and phthalocyanine fragments. Synthesis and spectral properties
N. E. Galanin, G. P. Shaposhnikov
Ж. общ. химии, Vol: 82, No: 4 , published: 01 April 2012
Observation of a rotational transition of trapped and sympathetically cooled molecular ions
J. Shen, A. Borodin, M. Hansen, and S. Schiller
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 3 , published: 29 March 2012
Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity
Xuefei Xu, Ewa Papajak, Jingjing Zheng and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Photoionization and ab initio study of Ba(H2O)n (n = 1–4) clusters
Iván Cabanillas-Vidosa, Maximiliano Rossa, Gustavo A. Pino, Juan C. Ferrero and Carlos J. Cobos
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
The stability of the acetic acid dimer in microhydrated environments and in aqueous solution
Hasan Pašalić, Daniel Tunega, Adélia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Chemical asymmetry and α and β polarizabilities of D-A-D′ chromophores: a three-state-model and TDDFT-SOS analysis of a penta-heptamethine ketocyanine
Glauco Ponterini, Davide Vanossi and Fabio Momicchioli
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes
Roberto Linguerri, Najia Komiha and Majdi Hochlaf
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Surface-enhanced Raman scattering of 4,4′-dimercaptoazobenzene trapped in Au nanogaps
Kwan Kim, Dongha Shin, Kyung Lock Kim and Kuan Soo Shin
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Infrared predissociation of ternary cluster cations: the solvent effects on the branching ratio
Md. Alauddin, Jae Kyu Song, Joong Chul Choe and Seung Min Park
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Effect of the overall rotation on the cistrans isomerization of HONO induced by an external field
Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Cooperative effects to enhance two-photon absorption efficiency: intra- versus inter-molecular approach
E. Collini
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Theoretical Investigation of the Reaction of Yttrium Cation with Acetone
Guo-Liang Dai, Yong Wang, Jun-Yong Wu, Chuan-Feng Wang, Qi-Zhong Zhou
Z. phys. Chem., Vol: 226, No: 3 , published: 16 March 2012
Functionalized corannulene cations: a detailed theoretical survey
Andrey Yu. Rogachev, Alexander S. Filatov, Alexander V. Zabula,  Marina A. Petrukhina
Phys. Chem. Chem. Phys., Vol: 14, No: 10 , published: 14 March 2012
Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality
Na Lin, Harald Solheim, Kenneth Ruud, Marcel Nooijen, Fabrizio Santoro, Xian Zhao, Marcin Kwit,  Pawel Skowronek
Phys. Chem. Chem. Phys., Vol: 14, No: 10 , published: 14 March 2012
Политопный дипиколиламиновый комплекс цинка, содержащий фрагмент ферроцена, – новый ингибитор липоксигеназы lox I-B
Е. Р. Милаева, Н. Н. Мелешонкова, Д. Б. Шпаковский, В. В. Павловец, С. И. Орлова, Д. И. Осолодкин, В. А. Палюлин, С. В. Логинов, П. А. Стороженко, Н. С. Зефиров
Докл. АН(Россия), Vol: 443, No: 2 , published: 11 March 2012
Dissociation energies of X–H bonds in amino acids
Benjamin N. Moore and Ryan R. Julian
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Prediction and characterization of a chalcogen–hydride interaction with metal hybrids as an electron donor in F2CS–HM and F2CSe–HM (M = Li, Na, BeH, MgH, MgCH3) complexes
Qing-Zhong Li, Hui Qi, Ran Li, Xiao-Feng Liu, Wen-Zuo Li and Jian-Bo Cheng
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Theoretical study of photo-physical properties of indolylmaleimide derivatives
ZiLong Zheng, Yi Zhao, Manabu Nakazono and Shinkoh Nanbu
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Size resolved infrared spectroscopy of Na(CH3OH)n (n = 4–7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron
Richard M. Forck, Christoph C. Pradzynski, Sabine Wolff, Milan Ončák, Petr Slavíček and Thomas Zeuch
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Synthesis and structure of 2-amino-1-benzyl-4-methylthio-6-oxo-N-phenyl-5-cyano-1,6-dihydropyridin-3-ylcarboxamide
V. D. Dyachenko, O. S. Bityukova
Ж. общ. химии, Vol: 82, No: 3 , published: 01 March 2012
Mechanistic Consideration of Asymmetric C–N and C–C Bond Formations with Bifunctional Chiral Ir and Ru Catalysts
Yasuharu Hasegawa, Ilya D. Gridnev, Takao Ikariya
Bull. Chem. Soc. Jpn., Vol: 85, No: 3 , published: 01 March 2012
Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy
Shubhadip Chakraborty, Prasanta Das, Puspendu K. Das
Indian J. Phys., Vol: 86, No: 3 , published: 01 March 2012
Расчет колебательных уровней энергии трехатомных молекул симметрии C2v и CS суммированием расходящихся рядов теории возмущений Релея–Шрёдингера
А. Д. Быков, К. В. Калинин
Оптика и спектроскопия, Vol: 112, No: 3 , published: 01 March 2012
Validated spectrophotometric method for the determination, spectroscopic characterization and thermal structural analysis of duloxetine with l,2-naphthoquinone-4-sulphonate
Sevgi Tatar Ulu, Fikriye Tuncel Elmali
Оптика и спектроскопия, Vol: 112, No: 3 , published: 01 March 2012
Amine inversion effects on the IR spectra of aniline in the gas phase and cold inert gas matrixes
M. Mukherjee, B. Bandyopadhyay, P. Biswas, T. Chakraborty
Indian J. Phys., Vol: 86, No: 3 , published: 01 March 2012
Synthesis and luminescence-spectral properties of benzoheterocyclic β-diketones and their complexes with europium
T. S. Kostryukova, N. P. Ivanovskaya, A. I. Lyamin, D. V. Romanov, N. S. Osin, G. V. Zatonsky, N. V. Vasil’ev
Ж. общ. химии, Vol: 82, No: 3 , published: 01 March 2012
5,15-diaminotetrabenzoporphyrins: Synthesis and spectral properties
L. A. Yakubov, N. E. Galanin, G. P. Shaposhnikov
Ж. общ. химии, Vol: 82, No: 3 , published: 01 March 2012
Synthesis, physicochemical and coordination properties of 5,15-diphenyltetramethyltetraethylporphyn nitro derivatives
E. M. Kuvshinova, A. S. Semeikin, E. A. Kolodina, S. A. Syrbu, O. A. Golubchikov
Ж. общ. химии, Vol: 82, No: 3 , published: 01 March 2012
Effect of electronic states coupling on methyl torsion in 3-methylisoquinoline
R. K. Sinha, B. P. Singh, T. Kundu
Indian J. Phys., Vol: 86, No: 3 , published: 01 March 2012
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds
Vaida Arcisauskaite, Stefan Knecht, Stephan P. A. Sauer and Lars Hemmingsen
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: a molecular dynamics investigation
Samir H. Mushrif, Stavros Caratzoulas and Dionisios G. Vlachos
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Raman spectrum of supercritical C18O2 and re-evaluation of the Fermi resonance
Charles F. Windisch, Vassiliki-Alexandra Glezakou, Paul F. Martin, B. Peter McGrail and Herbert T. Schaef
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Theoretical study on the difference of OH vibrational spectra between OH(H2O)3 and OH(H2O)4
Masato Morita and Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Structure determination of neutral MgO clusters—hexagonal nanotubes and cages
Marko Haertelt, André Fielicke, Gerard Meijer, Karolina Kwapien, Marek Sierka and Joachim Sauer
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum–classical calculations
S. Selvaraj, N. Arul Murugan, H. Ågren
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations
Sonya Beccaceci, Nerina Armata, J. Steven Ogden, John M. Dyke, Lydia Rhyman,  Ponnadurai Ramasami
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Operando and in situ Raman studies of alumina-supported vanadium phosphate catalysts in propane ammoxidation reaction: activity, selectivity and active phase formation
Ewelina Mikolajska, Søren B. Rasmussen, Anna E. Lewandowska,  Miguel A. Bañares
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
An operando Raman study of molecular structure and reactivity of molybdenum(VI) oxide supported on anatase for the oxidative dehydrogenation of ethane
George Tsilomelekis,  Soghomon Boghosian
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
From synthetic to biogenic Mg-containing calcites: a comparative study using FTIR microspectroscopy
Xia Long, Michael J. Nasse, Yurong Ma and Limin Qi
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Influence of hydrogen bonding on excitonic coupling and hierarchal structure of a light-harvesting porphyrin aggregate
Christopher C. Rich, Jeanne L. McHale
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations
Nguyen-Thi Van-Oanh, Cyril Falvo, Florent Calvo, David Lauvergnat, Marie Basire, Marie-Pierre Gaigeot, Pascal Parneix
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Structures and Fragmentation of [Cu(Uracil-H)(Uracil)]+ in the Gas Phase
Osama Y. Ali and Dr. Travis D. Fridgen
ChemPhysChem., Vol: 13, No: 2 , published: 19 February 2012
Theory of electron localization and its application to blue-shifting hydrogen bonds
Satoshi Inagaki, Hiroki Murai and Takahiro Takeuchi
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Bonding situation and N–O-bond strengths in amine-N-oxides—a combined experimental and theoretical study
Andrey Yu. Rogachev and Peter Burger
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Theoretical design of the biradical character in 1,3-diphosphacyclobutanediyl and homologous structures
Wolfgang W. Schoeller and Edgar Niecke
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Matrix isolation ESR spectroscopy and quantum chemical calculations on 5-methylhexa-1,2,4-triene-1,3-diyl, a highly delocalized triplet “hybrid” carbene
Eugenii Ya. Misochko, Alexander V. Akimov, Denis V. Korchagin, Artem A. Masitov and Konstantin N. Shavrin
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Gas-phase lanthanide chloride clusters: relationships among ESI abundances and DFT structures and energetics
Philip X. Rutkowski, Maria C. Michelini and John K. Gibson
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Time-resolved vibrational spectroscopy of a molecular shuttle
Matthijs R. Panman, Pavol Bodis, Danny J. Shaw, Bert H. Bakker, Arthur C. Newton, Euan R. Kay, David A. Leigh, Wybren Jan Buma, Albert M. Brouwer and Sander Woutersen
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
M. A. Śmiałek, M.-J. Hubin-Franskin, J. Delwiche, D. Duflot, N. J. Mason, S. Vrønning-Hoffmann, G. G. B. de Souza, A. M. Ferreira Rodrigues, F. N. Rodrigues and P. Limão-Vieira
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Coherent Motion Reveals Non-Ergodic Nature of Internal Conversion between Excited States
Thomas S. Kuhlman, Theis I. Sølling, Klaus B. Møller
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Isomerisation of CF2ClCH2Cl and CFCl2CH2F by Interchange of Cl and F Atoms with Analysis of the Unimolecular Reactions of Both Molecules
Sarah A. Solaka, Sara E. Boshamer, Caroline L. Parworth,  George L. Heard,  D. W. Setser, Bert E. Holmes
ChemPhysChem., Vol: 13, No: 3 , published: 14 February 2012
Polymer matrix dependence of conformational dynamics within a π-stacked perylenediimide dimer and trimer revealed by single molecule fluorescence spectroscopy
Hyejin Yoo, Hee Won Bahng, Michael R. Wasielewski and Dongho Kim
Phys. Chem. Chem. Phys., Vol: 14, No: 6 , published: 14 February 2012
Aggregation of Benzene Molecules with Molecules of Methanol and Formic Acid
Tukhvatullin F.H., Jumabayev A., Tashkenbaev U.N., Hushvaktov H., Absanov A., Sharifov G.
Укр. фiз. ж., Vol: 57, No: 2 , published: 09 February 2012
Quantum-Chemical Simulation of the Cluster Structure of Liquid N-Heptanol
Golub P., Pogorelov V., Doroshenko I.
Укр. фiз. ж., Vol: 57, No: 2 , published: 09 February 2012
Raman Spectra and Intermolecular Hydrogen Bonds of Quinoline in Solutions
Tukhvatullin F.H., Jumabayev A., Hushvaktov H., Absanov A., Hudoyberdiev B.
Укр. фiз. ж., Vol: 57, No: 2 , published: 09 February 2012
Integrated experimental and computational spectroscopy study on the protonation of the α-nitronyl nitroxide radical unit
Anna-Maria Pütz, Ulrich Schatzschneider,  Eva Rentschler
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Synergistic reaction between SO2 and NO2 on mineral oxides: a potential formation pathway of sulfate aerosol
Chang Liu, Qingxin Ma, Yongchun Liu, Jinzhu Ma,  Hong He
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Phonon dynamics and electron–phonon coupling in pristine picene
Alberto Girlando, Matteo Masino, Ivano Bilotti, Aldo Brillante, Raffaele G. Della Valle, Elisabetta Venuti
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory
James W. Snyder Jr.,  David A. Mazziotti
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Femto to millisecond observations of indole-based squaraine molecules photodynamics in solution
G. de Miguel, M. Marchena, M. Zitnan, S. S. Pandey, S. Hayase, A. Douhal
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Conformational composition of the 2,4,6-trimethyl-1,3,2-dioxaborinane stereoisomers
V. V. Kuznetsov
Ж. общ. химии, Vol: 82, No: 2 , published: 01 February 2012
Synthesis of the functionally 4-substituted 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines by SNVin reaction of 2-acetyl-1-(N-morpholinyl)cyclohexene with malonothio(dithio)amides
I. V. Dyachenko, M. V. Vovk
Ж. общ. химии, Vol: 82, No: 2 , published: 01 February 2012
Synthesis of 1H-pyrazolo[3,4-c]isoquinolin-1-ones by the condensation of cyclohexanone derivatives with 3-amino-1-phenyl-1H-pyrazol-5(4H)-one
V. D. Dyachenko, S. M. Sukach
Ж. общ. химии, Vol: 82, No: 2 , published: 01 February 2012
Synthesis of 3-amino-1-benzyl-4-benzenesulfonyl-2-carbonitrilo-1H-pyrrole and preparation of related pyrrolo[3,2-d]pyrimidines
R. N. Solomyannyi, S. R. Slivchuk, A. N. Vasilenko, E. B. Rusanov, V. S. Brovarets
Ж. общ. химии, Vol: 82, No: 2 , published: 01 February 2012
Synthesis and structure of bismuth complexes [Ph4P]4[Bi8I28], [Ph4P]2[Bi2I8·2Me2S=O]·2Me2S=O, [(Me2S=O)8Bi][Bi2I9
V. V. Sharutin, V. S. Senchurin, O. K. Sharutina, O. A. Davydova
Ж. общ. химии, Vol: 82, No: 2 , published: 01 February 2012
Exploration of Boundary between Charge-Density-Wave and Mott–Hubbard States in Quasi-One-Dimensional Halogen-Bridged Metal Complexes
Shinya Takaishi
Bull. Chem. Soc. Jpn., Vol: 85, No: 2 , published: 01 February 2012
The role of conformational changes in the signal enhancement of a selective chemosensor of Pb2+
José-Zeferino Ramírez, Rubicelia Vargas and Jorge Garza
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Polyureas from diamines and carbon dioxide: synthesis, structures and properties
Chaoyong Wu, Jinyao Wang, Pingjing Chang, Haiyang Cheng, Yancun Yu, Zhijian Wu, Dewen Dong and Fengyu Zhao
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane
Tao Yu, Jingjing Zheng and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe
Marjorie Bertolus, Mohamed Major and Valérie Brenner
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Infrared spectrum of the 2-chloroethyl radical in solid para-hydrogen
Jay C. Amicangelo, Barbara Golec, Mohammed Bahou and Yuan-Pern Lee
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
C–Xπ halogen and C–Hπ hydrogen bonding: interactions of CF3X (X = Cl, Br, I or H) with ethene and propene
Dieter Hauchecorne, Nick Nagels, Benjamin J. van der Veken and Wouter A. Herrebout
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Probing structural evolution along multidimensional reaction coordinates with femtosecond stimulated Raman spectroscopy
Renee R. Frontiera, Chong Fang, Jyotishman Dasgupta and Richard A. Mathies
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature
Phuong H. Nguyen and Philippe Derreumaux
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer
Yoshiyuki Matsuda, Kunihito Hoki, Satoshi Maeda, Ken-ichi Hanaue, Keisuke Ohta, Keiji Morokuma, Naohiko Mikami and Asuka Fujii
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
The absorption spectrum of H2: CRDS measurements of the (2-0) band, review of the literature data and accurate ab initio line list up to 35 000 cm−1
Alain Campargue, Samir Kassi, Krzysztof Pachucki and Jacek Komasa
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Effect of ring torsion on intramolecular vibrational redistribution dynamics of 1,1′-binaphthyl and 2,2′-binaphthyl
Nam Ki Lee, Soonyong Park, Myung-Han Yoon, Zee Hwan Kim and Seong Keun Kim
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Transient infrared spectroscopy: a new approach to investigate valence tautomerism
Tourón Touceda Patricia, Mosquera Vázquez Sandra, Lima Manuela, Lapini Andrea, Foggi Paolo, Dei Andrea and Righini Roberto
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
The fourth age of quantum chemistry: molecules in motion
Attila G. Császár, Csaba Fábri, Tamás Szidarovszky, Edit Mátyus, Tibor Furtenbacher and Gábor Czakó
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study
Bing Yin, Jianli Li, Hongcun Bai, Zhenyi Wen, Zhenyi Jiang and Yuanhe Huang
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
Solvent induced channel interference in the two-photon absorption process—a theoretical study with a generalized few-state-model in three dimensions
Md. Mehboob Alam, Mausumi Chattopadhyaya and Swapan Chakrabarti
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 January 2012
Carbonyl-Functionalized Quaterthiophenes: A Study of the Vibrational Raman and Electronic Absorption/Emission Properties Guided by Theoretical Calculations
Juan Aragó, Rocío Ponce Ortiz , Belén Nieto-Ortega, Víctor Hernández,  Juan Casado,  Antonio Facchetti, Tobin J. Marks, Pedro M. Viruela,  Enrique Ortí, Juan T. López Navarrete
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Are Unsaturated Isocyanides so Different from the Corresponding Nitriles?
Anna Chrostowska, Abdellatif Matrane , Daisuke Maki ,  Said Khayar,  Hideharu Ushiki,  Alain Graciaa,  Larbi Belachemi, Jean-Claude Guillemin
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Rotational Spectrum and Internal Dynamics of Tetrahydrofuran–Krypton
Qian Gou, Gang Feng,  Luca Evangelisti,  Assimo Maris, Marianna Marchini,  Biagio Velino,  Walther Caminati
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Rotational Energy Transfer of SH(X2Π, v′′=0, J′′=0.5–10.5) by Collision with Ar: Λ-Doublet Resolved Transition Propensity
Po-Yu Tsai, King-Chuen Lin
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Photodissociation Dynamics of ClCN at Different Wavelengths
Stephan Lutz, Markus Meuwly
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Amplification of Anharmonicities in Multiphoton Vibrational Action Spectra
F. Calvo, P. Parneix
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Chemical Effects in SERS of Pyrazine Adsorbed on Au–Pd Bimetallic Nanoparticles: A Theoretical Investigation
Xiu-Feng Lang,  Peng-Gang Yin, Ting-Ting You, Lin Guo
ChemPhysChem., Vol: 13, No: 1 , published: 16 January 2012
Face-to-Face Dimeric Tetrathiafulvalenes and Their Cation Radical and Dication Species as Models of Mixed Valence and π-Dimer States
Masashi Hasegawa, Kota Daigoku, Kenro Hashimoto, Hiroyuki Nishikawa, Masahiko Iyoda
Bull. Chem. Soc. Jpn., Vol: 85, No: 1 , published: 15 January 2012
Theoretical Description of Substituent Effects in 2,4-Pentanedione: AIM, NBO, and NMR Study
Heidar Raissi, Mehdi Yoosefian, Ahmad Hajizadeh, Jalal shakhs Imampour, Mohammad Karimi, Farzaneh Farzad
Bull. Chem. Soc. Jpn., Vol: 85, No: 1 , published: 15 January 2012
Control of the Equilibrium between 2-Phosphinoazobenzenes and Inner Phosphonium Salts by Heat, Solvent, Acid, and Photoirradiation
Masaki Yamamura, Naokazu Kano, Takayuki Kawashima
Bull. Chem. Soc. Jpn., Vol: 85, No: 1 , published: 15 January 2012
Control of Isomerization of Pyridinethiol–Ruthenium Complexes via External Stimuli and Factors Affecting Isomerization Behavior
Tomohiko Hamaguchi, Yoshimasa Inoue, Kikujiro Ujimoto, Satoshi Kawata, Isao Ando
Bull. Chem. Soc. Jpn., Vol: 85, No: 1 , published: 15 January 2012
Поляризованная флуоресценция молекулярного йода, охлажденного в сверхзвуковой струе
Н. А. Борисевич, А. П. Блохин, В. А. Поведайло, Д. Л. Яковлев
Оптика и спектроскопия, Vol: 112, No: 1 , published: 14 January 2012
Тетраядерный комплекс меди(II) Z-типа с мостиковыми гидроксогруппами. Синтез, строение и магнитные свойства [Cu4bipy4(OH)4(B10H10)2(DMSO)2]
А. Э. Дзиова, В. В. Авдеева, И. Н. Полякова, Е. А. Малинина, А. В. Ротов, Н. Н. Ефимов, В. В. Минин, Н. Т. Кузнецов
Докл. АН(Россия), Vol: 442, No: 1 , published: 09 January 2012
Interaction between anions and substituted molecular bowls
Patxi García-Novo, Alba Campo-Cacharrón, Enrique M. Cabaleiro-Lago and Jesús Rodríguez-Otero
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations
Roman M. Balabin
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures
Boris Le Guennic, Olivier Maury and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Mechanism of benzene hydroxylation by high-valent bare FeIV[double bond, length as m-dash]O2+: explicit electronic structure analysis
Ji-Lai Li, Xiang Zhang and Xu-Ri Huang
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
The excited states and vibronic spectroscopy of diphenyldiacetylene and diphenylvinylacetylene
Joshua A. Sebree and Timothy S. Zwier
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Free radical abstraction of H atom from peroxides with concerted dissociation of O-O bond
E. T. Denisov, A. F. Shestakov
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Cycloaddition of 2-pyridinetellurenyl chloride to alkenes
A. V. Borisov, Zh. V. Matsulevich, V. K. Osmanov, G. N. Borisova, V. I. Naumov, G. Z. Mammadova, A. M. Maharramov, V. N. Khrustalev, V. V. Kachala
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Synthesis and separation of stereoisomeric 2,4,6,8-tetrasubstituted 3,7-dithia-1,5-diazabicyclo[3.3.0]octanes
V. R. Akhmetova, N. N. Murzakova, G. R. Khabibullina, T. V. Tyumkina, Z. A. Starikova, I. S. Bushmarinov, L. F. Korzhova
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Synthesis of crown-containing and related hetarylphenylacetylenes and acetylenyl dyes
A. I. Vedernikov, N. A. Lobova, L. G. Kuz’mina, N. A. Aleksandrova, S. K. Sazonov, J. A. K. Howard, S. P. Gromov
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
The structures of the dicationic tetranitrosyl iron complex with cysteamine [Fe2S2(CH2CH2NH3)2(NO)4]2+ and its decomposition products in protic media: an experimental and theoretical study
N. S. Emelyanova, A. F. Shestakov, I. V. Sulimenkov, T. N. Rudneva, N. A. Sanina, S. M. Aldoshin
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Cationic hexamethylbenzene-diene cobalt complexes
D. A. Loginov, A. A. Pronin, Z. A. Starikova, P. V. Petrovskii, A. R. Kudinov
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Interaction of the Negishi reagent Cp2ZrBun 2 with 1,4-bis(tert-butyl)butadiyne
V. V. Burlakov, V. S. Bogdanov, K. A. Lyssenko, A. Spannenberg, P. V. Petrovskii, W. Baumann, P. Arndt, M. Kh. Minacheva, B. N. Strunin, U. Rosenthal, V. B. Shur
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Redox transformations of polynuclear molybdenum alkoxides and their interaction with nitrogenase substrates: experimental and theoretical study
T. A. Savinykh, T. A. Bazhenova, N. V. Kovaleva, A. F. Shestakov
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Synthesis of 4-amino-6-chloro-1,3,5-triazin-2(1H)-ones
V. V. Bakharev, A. A. Gidaspov, V. E. Parfenov, I. V. Ul’yankina, A. V. Zavodskaya, E. V. Selezneva, K. Yu. Suponitskii, A. B. Sheremetev
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Synthesis of [1,2,4]triazolo[4,3-b]-s-tetrazines with incorporated furazan ring
A. B. Sheremetev, N. V. Palysaeva, K. Yu. Suponitskii, M. I. Struchkova
Изв. РАН. Сер. хим., Vol: 2012, No: 1 , published: 04 January 2012
Reactions of tri-p-tolylantimony with carboxylic and arylsulfonic acids and phenols
V. V. Sharutin, V. S. Senchurin, O. K. Sharutina, M. V. Kazakov
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Stereoelectronic structure of 1-methyl-3-(trichlorogermyl)propionic acid as found by Ab initio calculations
V. P. Feshin, E. V. Feshina
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Features of synthesis and structure of ethyl (2Z)-3-hydroxy-(2,3,4,5-tetrafluorophenyl)-propyl-2-enoate
D. N. Bazhin, E. V. Shchegol’kov, Yu. S. Kudyakova, K. V. Scherbakov, Ya. V. Burgart, V. I. Saloutin
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Crown ethers based on bis(benzimidazol-2-yl)alkanes and 1,2-bis(benzimidazol-2-ylsulfanyl)ethane
Yu. E. Ivanov, D. E. Stepanov, A. A. Yavolovskii, O. V. Shishkin, V. V. D’yakonenko, G. L. Kamalov
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Molybdenum tin-containing π-complexes (R3SnCH=CH2)Mo(N-2,6-Pr 2 i -C6H3)(OCMe2CF3)2· Synthesis and catalytic properties
Yu. P. Barinova, L. N. Bochkarev, Yu. A. Kurskii, G. A. Abakumov
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Synthesis and structure of a new uranyl selenate complex with 1-butylamine [CH3(CH2)3NH3](H5O2)[(UO2)2(SeO4)3(H2O)]
V. V. Gurzhiy, P. A. Mikhailenko, S. V. Krivovichev, I. G. Tananaev, B. F. Myasoedov
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
3,5-di-tert-butyl-1,4-benzoquinone ferrocenoylhydrazone and its zinc(II), palladium(II), and mercury(II) complexes: Structure and properties
E. A. Raspopova, A. N. Morozov, L. D. Popov, I. N. Shcherbakov, S. I. Levchenkov, V. A. Kogan
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Молекулярная и кристаллическая структура азабицикло[3.3.1]нонана, аннелированного с метилиндолом
Е.Д. Плотникова, Е.В. Нуриева, А.В. Куркин, О.Н. Зефирова
Вестн. МГУ. Сер. 2, Vol: 53, No: 1 , published: 01 January 2012
Reaction of rhodium trichloride and dirhodium(II) acetate with trans-4,4′-bis(diethoxyphosphoryl)biphenyl-18-crown-6
E. V. Guseva, A. A. Naumova, D. T. Karimova, A. V. Sokolova, E. L. Gavrilova, T. E. Busygina
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Reactions of O,O-dialkyldithiophosphoric acids with non-activated α-olefins
I. S. Nizamov, I. D. Nizamov, Ya. E. Popovich, R. A. Cherkasov
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
From organosilicon precursors to multifunctional silicon carbonitride
N. I. Fainer
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
The products of phosphorylation of N,N-dialkylureas and dialkylcyanamides with phosphorus pentachloride. NMR spectroscopy study
L. I. Larina, V. G. Rozinov, K. A. Chernyshev
Ж. общ. химии, Vol: 82, No: 1 , published: 01 January 2012
Structure, stability and spectral signatures of monoprotic carborane acid–water clusters (CBWn, where n = 1–6)
Muthuramalingam Prakash and Venkatesan Subramanian
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
Fluorescence properties of organic dyes: quantum chemical studies on the green/blue neutral and protonated DMA-DPH emitters in polymer matrices
Ioannis S. K. Kerkines, Ioannis D. Petsalakis, Panagiotis Argitis and Giannoula Theodorakopoulos
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers
Cristina Puzzarini
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
Vibrational analysis of excited and ground electronic states of all-trans retinal protonated Schiff-bases
Jan Philip Kraack, Tiago Buckup and Marcus Motzkus
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
“Jumping” crystals: structures and properties of CuII complexes with N-methylimidazolyl- and N-methyltriazolyl-substituted nitronyl nitroxides
V. I. Ovcharenko, E. V. Tretyakov, S. V. Fokin, E. Yu. Fursova,O. V. Kuznetsova, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Reactions of dichloro-substituted iron(ii) clathrochelate with 1,4-dioxane radical derivatives: synthesis, structure, and spectral characteristics of the dioxane ring opening product in the ribbed fragment of the macrobicyclic ligand
M. A. Vershinin, A. B. Burdukov, Z. A. Starikova, V. V. Novikov, Ya. Z. Voloshin
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Exchange coupling in polynuclear nickel(II) complexes with pivalate and hexafluoroacetylacetonate ligands: a quantum chemical analysis
M. M. Petrova, E. M. Zueva, E. Yu. Fursova
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Molecular magnets based on chain polymer complexes of copper(II) bis(hexafluoroacetylacetonate) with isoxazolyl-substituted nitronyl nitroxides
S. V. Fokin, S. E. Tolstikov, E. V. Tretyakov, G. V. Romanenko,A. S. Bogomyakov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Synthesis, structure, and magnetic properties of heterometallic trinuclear complexes {MII—LnIII—MII} (MII = Ni, Cu; LnIII = La, Pr, Sm, Eu, Gd)
N. P. Burkovskaya, E. V. Orlova, M. A. Kiskin, N. N. Efimov, A. S. Bogomyakov
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Free-radical reactions of the tris-dioximate clathrochelates: synthesis and X-ray structure of the first cyclohexyl-substituted monoribbed-functionalized macrobicyclic iron(ii) complex
A. B. Burdukov, M. A. Vershinin, N. V. Pervukhina, S. G. Kozlova, I. V. El’tsov
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Group II metal complexes with the N-(2-oxy-3,5-di-tert-butylphenyl)-4,6-di-tert-butyl-o-iminobenzoquinone ligand: an ESR study
A. V. Piskunov, O. Yu. Trofimova, S. Yu. Ketkov, G. K. Fukin, V. K. Cherkasov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Synthesis and properties of ZnII and CdII complexes with chiral N-derivatives of aminoacetic acid based on natural monoterpenes (+)-3-carene and (−)-α-pinene. Crystal structure of coordination polymer [Zn(HL)Cl·2H2O]n
S. V. Larionov, T. E. Kokina, A. M. Agafontsev, K. S. Marenin, L. A. Glinskaya, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Copper complexes with nitronylnitroxyl radicals as lipoxygenase inhibitors with antioxidant activity
E. R. Milaeva, S. I. Orlova, D. I. Osolodkin, V. A. Palyulin, E. Yu. Fursova, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Reaction between β-phenyl-α-alanine and 4-hydroxy-4-methylpent-2-ynenitrile: a spectroscopic and quantum chemical study
V. A. Shagun, V. I. Smirnov, L. M. Sinegovskaya, V. V. Nosyreva, A. P. Borisova, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 12 , published: 25 December 2011
Rapid probe of the nicotine spectra by high-resolution rotational spectroscopy
Jens-Uwe Grabow, S. Mata, José L. Alonso, I. Peña, S. Blanco, Juan C. López and C. Cabezas
Phys. Chem. Chem. Phys., Vol: 13, No: 47 , published: 19 December 2011
Molecular geometries of H2SICF3 and H2OICF3 characterised by broadband rotational spectroscopy
Susanna L. Stephens, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 13, No: 47 , published: 19 December 2011
Relativistic effects on group-12 metal nuclear shieldings
Juho Roukala, Alejandro F. Maldonado, Juha Vaara, Gustavo A. Aucar and Perttu Lantto
Phys. Chem. Chem. Phys., Vol: 13, No: 47 , published: 19 December 2011
Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin
Daniele Bovi, Alberto Mezzetti, Rodolphe Vuilleumier, Marie-Pierre Gaigeot, Bertrand Chazallon, Riccardo Spezia and Leonardo Guidoni
Phys. Chem. Chem. Phys., Vol: 13, No: 47 , published: 19 December 2011
Supramolecular Structures of Inclusion Complexes of C70 and Cyclic Porphyrin Dimers
Hirofumi Nobukuni, Takuya Kamimura, Hidemitsu Uno, Yuichi Shimazaki, Yoshinori Naruta, Fumito Tani
Bull. Chem. Soc. Jpn., Vol: 84, No: 12 , published: 15 December 2011
Differences of Structures and Electronic Properties in the Triplet States between Dibromo and Dichloro Mononuclear Polypyridine Iridium(III) Complexes
Naokazu Yoshikawa, Shinichi Yamabe, Nobuko Kanehisa, Tsuyoshi Inoue, Hiroshi Takashima, Keiichi Tsukahara
Bull. Chem. Soc. Jpn., Vol: 84, No: 12 , published: 15 December 2011
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics
Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski, Stijn Fias and Patrick Bultinck
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Planarity takes over in the CxHxP6−x (x = 0–6) series at x = 4
Timur R. Galeev and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Chemical applications of neural networks: aromaticity of pyrimidine derivatives
Mercedes Alonso, Carlos Miranda, Nazario Martín and Bernardo Herradón
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity
Shuto Motomura, Masayoshi Nakano, Hitoshi Fukui, Kyohei Yoneda, Takashi Kubo, Raphaël Carion and Benoît Champagne
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings
Stefano Pelloni, Guglielmo Monaco, Paolo Lazzeretti and Riccardo Zanasi
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Hiroto Tachikawa, Akihiro Yabushita and Masahiro Kawasaki
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons
Dibyajyoti Ghosh, Ganga Periyasamy and Swapan K. Pati
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Chelatoaromaticity—existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings—TSNMRS)
Erich Kleinpeter and Andreas Koch
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Internal rotation and halogen bonds in CF3INH3 and CF3IN(CH3)3 probed by broadband rotational spectroscopy
Susanna L. Stephens, Nicholas R. Walker and Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Валентная таутомерия комплекса марганца с феноксибензохинониминовыми лигандами: квантово-химическое исследование
А. Г. Стариков, В. В. Коваль, Р. М. Миняев,  В. И. Минкин
Докл. АН(Россия), Vol: 441, No: 5 , published: 11 December 2011
High Resolution IR Spectroscopy of the C–H Stretch Bands of Benzene Monomer and Dimer in Helium Nanodroplets
Torsten Poerschke, Daniel Habig und Martina Havenith
Z. phys. Chem., Vol: 225, No: 11-12 , published: 11 December 2011
Dispersed Fluorescence Spectra of 1H- and 1D-Indazole
Hauke Nicken, Friedrich Temps und Erko Jalviste
Z. phys. Chem., Vol: 225, No: 11-12 , published: 11 December 2011
Homolytic molecular dissociation in natural orbital functional theory
J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez and J. M. Ugalde
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach
Jacek Koput
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Theoretical and experimental studies of CH3X–Y2 rotational line shapes for atmospheric spectra modelling: application to room-temperature CH3Cl–O2
Jeanna Buldyreva, Mickaël Guinet, Sophie Eliet, Francis Hindle, Gaël Mouret, Robin Bocquet and Arnaud Cuisset
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Vibrations of a chelated proton in a protonated tertiary diamine
Gregory J. O. Beran, Eric L. Chronister, Luke L. Daemen, Aaron R. Moehlig, Leonard J. Mueller, Jos Oomens, Andrew Rice, David R. Santiago-Dieppa, Fook S. Tham, Kelly Theel, Sepideh Yaghmaei and Thomas Hellman Morton
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Isomerization dynamics of the 2-phenylazo-1,3-dimethylimidazolium cation photoexcited to the S2 (π, π*) state as studied by transient absorption spectroscopy in the time domain of 10−13 to 103 seconds
A. Ida, B. Cohen, T. Asaka, A. Kawai, J. A. Organero, K. Shibuya and A. Douhal
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Phenyltrifluorosilane in organoelemental and organic synthesis
M. G. Voronkov, O. M. Trofimova, E. A. Grebneva, N. F. Chernov, K. A. Abzaeva
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Structure of (O→Si)-(acetoxymethyl)trifluorosilane in three phase states and in solutions
N. N. Chipanina, T. N. Aksamentova, G. A. Gavrilova, L. P. Oznobikhina, N. F. Lazareva
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Synthesis and structure of N-(2-silatranylethyl)imidazoles
V. D. Sheludyakov, N. E. Kuz’mina, A. M. Abramkin, A. A. Korlyukov, D. E. Arkhipov, S. V. Loginov, D. A. Cheshkov, P. A. Storozhenko
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Synthesis and structure of N-(2-silatranylethyl)pyrazoles
V. D. Sheludyakov, N. E. Kuz’mina, A. M. Abramkin, A. A. Korlyukov, D. E. Arkhipov, S. V. Loginov, D. A. Cheshkov, P. A. Storozhenko
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Conformational analysis of 1-sila-4-phospha-2,5-cyclohexadienes
Ya. A. Vereshchagina, E. A. Ishmaeva, D. V. Chachkov, A. Z. Alimova, M. G. Voronkov
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Scheme of hydrolysis of five-coordinate chlorosilanes by X-ray diffraction data
A. G. Shipov, E. P. Kramarova, T. P. Murasheva, A. A. Korlyukov, S. A. Pogozhikh, S. A. Tarasenko, V. V. Negrebetskii, I. P. Yakovlev, Yu. I. Baukov
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Donor-stabilized five-coordinate cationic chelate silicon compounds with two (O→Si)-coordinating ligands
A. G. Shipov, A. A. Korlyukov, E. P. Kramarova, D. E. Arkhipov, S. Yu. Bylikin, Fan Hunze, S. A. Pogozhikh, T. P. Murasheva, V. V. Negrebetskii, V. N. Khrustalev, Yu. E. Ovchinnikov, A. R. Bassindale, P. G. A. Taylor, Yu. I. Baukov
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
N-substituted hexamethyldisilazanes as new substances for the synthesis of functional films in the system Si-Ge-C-N-H
S. V. Sysoev, L. D. Nikulina, A. O. Kolontaeva, M. L. Kosinova, A. A. Titov, V. I. Rakhlin, I. P. Tsyrendorzhieva, A. V. Lis, M. G. Voronkov
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
New approach to poly(2,7-carbazoles)
I. A. Dorofeev, V. I. Smirnov, I. A. Tokareva, L. G. Shagun, M. G. Voronkov
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
NMR spectroscopy on heavy nuclei of transition metal complexes. The role of polarization effect
A. N. Egorochkin, O. V. Kuznetsova, N. M. Khamaletdinova, Yu. A. Kurskii
Ж. общ. химии, Vol: 81, No: 12 , published: 01 December 2011
Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters
Asbjörn M. Burow, Torsten Wende, Marek Sierka, Radosław Włodarczyk, Joachim Sauer, Pieterjan Claes, Ling Jiang, Gerard Meijer, Peter Lievens, Knut R. Asmis
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Investigation of the valence electronic states of Ti(IV) in Ti silicalite-1 coupling X-ray emission spectroscopy and density functional calculations
Erik Gallo, Carlo Lamberti and Pieter Glatzel
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
How dual bridging atoms tune structural and optoelectronic properties of ladder-type heterotetracenes?—a theoretical study
Xian-Kai Chen, Lu-Yi Zou, Ai-Min Ren and Jian-Xun Fan
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
A density functional theory study of uranium(VI) nitrate monoamide complexes
Antonio Prestianni, Laurent Joubert, Alexandre Chagnes, Gérard Cote,  Carlo Adamo
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes
Nora Planas, Takashi Ono, Lydia Vaquer, Pere Miró, Jordi Benet-Buchholz, Laura Gagliardi, Christopher J. Cramer, Antoni Llobet
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Halogen bonding in ligand–receptor systems in the framework of classical force fields
Stefano Rendine, Stefano Pieraccini, Alessandra Forni, Maurizio Sironi
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Post-modern valence bond theory for strongly correlated electron spins
David W. Small, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
A study of selected fragmentation paths of the ethyne dication: theory and experiment
R. Flammini, M. Satta, E. Fainelli,  L. Avaldi
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Quantum chemical study of interactions of carbenes and their analogs of the EH2 and EHX types (E = Si, Ge, Sn; X = F, Cl, Br) with HX and H2, respectively: the insertion and substituent exchange reactions
S. E. Boganov, V. M. Promyslov, V. I. Faustov, M. P. Egorov, O. M. Nefedov
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
The nature of chemical bonding in nitramide
I. V. Ananyev, Yu. V. Nelyubina, A. A. Korlyukov, P. Yu. Barzilovich, M. Yu. Antipin, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
The reaction energies of ethylene, CO, and N2 with proton, hydrogen atom, and hydride ion
A. A. Markov, G. F. Sharifullina, S. P. Dolin, N. I. Moiseeva, A. E. Gekhman, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
The electronic structure of 5-methylhexa-1,2,4-triene-1,3-diyl, the first representative of highly delocalized triplet ethynylvinylcarbenes, from ESR spectroscopy data and quantum chemical calculations
E. Ya. Misochko, A. V. Akimov, A. A. Masitov, D. V. Korchagin, S. M. Aldoshin, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Two-dimensional lattice oligomers of diboraspiropentadiene: a quantum chemical study
V. I. Minkin, V. E. Avakyan, R. M. Minyaev
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Furazan-containing bromoarenes in the Suzuki-Miyaura reaction
A. A. Vasil’ev, M. I. Struchkova, A. B. Sheremetev, F. S. Levinson,  R. V. Varganov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Electronic structure and reactivity of 3-acetyl-2-methylbenzo[b]thiophene: a quantum chemical study
V. N. Yarovenko, L. V. Khristoforova, L. I. Belen’kii, N. D. Chuvylkin, M. M. Krayushkin
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
A novel route to spin-labeled dihydrooxepines and o-benzoquinones
E. V. Tretyakov, S. E. Tolstikov, G. V. Romanenko, A. S. Bogomyakov, V. K. Cherkasov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Novel titanium(iv) complexes with 2,4-di-tert-butyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol in ethene polymerization
M. V. Solov’ev, S. Ch. Gagieva, V. A. Tuskaev, N. M. Bravaya, O. E. Gadalova, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Binuclear heterometallic {M-Ln} pivalate complexes (M = Co, Ni, Cu; Ln = Sm, Gd): synthesis, structure, and thermolysis
E. V. Orlova, A. E. Goldberg, M. A. Kiskin, P. S. Koroteev, A. L. Emelina, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
A novel efficient approach to heteronuclear triple-decker complexes of rare earth elements with phthalocyanines
A. Yu. Tsivadze, A. G. Martynov, M. A. Polovkova, Yu. G. Gorbunova
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
The formation of aryloxenium ion in the reaction of N-nitro-O-(4-nitrophenyl)hydroxylamine with strong acids
M. S. Klenov, A. M. Churakov, V. N. Solkan, Yu. A. Strelenko, V. A. Tartakovsky
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
2-Hydroxybenzaldehyde (2-phenylquinazolin-4-yl)hydrazones and their ZnII complexes: synthesis and photophysical properties
T. V. Trashakhova, E. V. Nosova, P. A. Slepukhin, M. S. Valova,G. N. Lipunova, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
Efficient catalytic systems based on paramagnetic closo-ruthenacarboranes for the controlled synthesis of polymers
I. D. Grishin, E. S. Turmina, D. I. D’iachihin, D. S. Vinogradov,A. V. Piskunov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 11 , published: 20 November 2011
μ-Oxo-Bridged Subphthalocyanine Dimers: Preparation and Characterization by X-ray Structure Analysis
Yasuhiro Yamasaki, Tomohiro Mori
Bull. Chem. Soc. Jpn., Vol: 84, No: 11 , published: 15 November 2011
Prospects for ultracold carbon via charge exchange reactions and laser cooled carbides
Nathan Wells and Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects
Michał Tomza, Filip Pawłowski, Małgorzata Jeziorska, Christiane P. Koch and Robert Moszynski
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Electronic states and spin-forbidden cooling transitions of AlH and AlF
Nathan Wells and Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Lifetime of vibrational levels from Fourier grid calculations: RbCs example
B. E. Londoño, J. Mahecha, E. Luc-Koenig and A. Crubellier
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Spectroscopic analysis of the coupled 11Π, 23Σ+ (Ω = 0, 1), and b3Π (Ω = 0±, 1, 2) states of the KRb molecule using both ultracold molecules and molecular beam experiments
Jin-Tae Kim, Yonghoon Lee, Bongsoo Kim, Dajun Wang, William C. Stwalley, Phillip L. Gould and Edward E. Eyler
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations
Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part II. Femtosecond spectroscopy and spectra assignments
Christian Giese, Frank Stienkemeier, Marcel Mudrich, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Trapping molecular ions formed via photo-associative ionization of ultracold atoms
Scott T. Sullivan, Wade G. Rellergert, Svetlana Kotochigova, Kuang Chen, Steven J. Schowalter and Eric R. Hudson
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold Rb2 molecules in the v′′ = 0 level of the a3Σ+u state via blue-detuned photoassociation to the 13Πg state
M. A. Bellos, D. Rahmlow, R. Carollo, J. Banerjee, O. Dulieu, A. Gerdes, E. E. Eyler, P. L. Gould and W. C. Stwalley
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold metastable RbCs molecules by short-range photoassociation
C. Gabbanini and O. Dulieu
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Deeply bound cold caesium molecules formed after 0g resonant coupling
H. Lignier, A. Fioretti, R. Horchani, C. Drag, N. Bouloufa, M. Allegrini, O. Dulieu, L. Pruvost, P. Pillet and D. Comparat
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Molecular spectroscopy for ground-state transfer of ultracold RbCs molecules
Markus Debatin, Tetsu Takekoshi, Raffael Rameshan, Lukas Reichsöllner, Francesca Ferlaino, Rudolf Grimm, Romain Vexiau, Nadia Bouloufa, Olivier Dulieu and Hanns-Christoph Nägerl
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation and dynamics of van der Waals molecules in buffer-gas traps
Nathan Brahms, Timur V. Tscherbul, Peng Zhang, Jacek Kłos, Robert C. Forrey, Yat Shan Au, H. R. Sadeghpour, A. Dalgarno, John M. Doyle and Thad G. Walker
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Resonant IR multi-photon dissociation spectroscopy of a trapped and sympathetically cooled biomolecular ion species
Ch. Wellers, A. Borodin, S. Vasilyev, D. Offenberg and S. Schiller
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Optical pulse-shaping for internal cooling of molecules
Chien-Yu Lien, Scott R. Williams and Brian Odom
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homogeneous Bose gas of dipolar molecules in the mean field approximation
Robert E. Zillich and K. Birgitta Whaley
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Photoassociation studies of ultracold NaCs from the Cs 62P3/2 asymptote
A. Wakim, P. Zabawa and N. P. Bigelow
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Dynamics of individual rotational states in an electrostatic guide for neutral molecules
Benjamin Bertsche and Andreas Osterwalder
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Rotational-state-specific guiding of large molecules
Stephan Putzke, Frank Filsinger, Henrik Haak, Jochen Küpper and Gerard Meijer
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Two-photon photoassociation spectroscopy of heteronuclear YbRb
Frank Münchow, Cristian Bruni, Maximilian Madalinski and Axel Görlitz
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
High sensitive trap loss spectroscopic detection of the lowest vibrational levels of ultracold molecules
Jizhou Wu, Jie Ma, Yichi Zhang, Yuqing Li, Lirong Wang, Yanting Zhao, Gang Chen, Liantuan Xiao and Suotang Jia
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Photoassociation spectroscopy of ultracold metastable 3He dimers
Daniel G. Cocks, Gillian Peach and Ian B. Whittingham
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Rotovibrational spectroscopy of hydrogen peroxide embedded in superfluid helium nanodroplets
Paul L. Raston, Chrissy J. Knapp and Wolfgang Jäger
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Infrared dynamic polarizability of HD+ rovibrational states
J.C.J. Koelemeij
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Calcium-containing diatomic dications in the gas phase
Tiago Vinicius Alves, Willian Hermoso, Klaus Franzreb and Fernando R. Ornellas
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Metastable ClO2+ and ClO3+ ions in the gas phase: a combined theoretical and mass spectrometric investigation
V. Brites, K. Franzreb and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Al(CN) 3− 6 and Al(NC)3−6 trianions
Thomas Sommerfeld and Bijay Bhattarai
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Metastable states in NO2+ probed with Auger spectroscopy
R. Püttner, V. Sekushin, H. Fukuzawa, T. Uhlíková, V. Špirko, T. Asahina, N. Kuze, H. Kato, M. Hoshino, H. Tanaka, T. D. Thomas, E. Kukk, Y. Tamenori, G. Kaindl and K. Ueda
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Effect of substituents and hydrogen bonding on barrier heights in dehydration reactions of carbon and silicon geminal diols
Igor Ignatyev, Manuel Montejo, Pilar Gema Rodríguez Ortega and Juan Jesús López González
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1,8-naphthalimide
Diana Cheshmedzhieva, Plamena Ivanova, Stanimir Stoyanov, Donka Tasheva, Mashenka Dimitrova, Ivaylo Ivanov and Sonia Ilieva
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
Aymeric Sadoc, Monique Body, Christophe Legein, Mamata Biswal, Franck Fayon, Xavier Rocquefelte and Florent Boucher
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Acid–base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met)
Vanessa Riffet, Gilles Frison and Guy Bouchoux
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Reactive processes in gas phase Na+-iso-C3H7Cl collisions: experimental guided-ion-beam and ab initio studies of the reactions on the ground singlet potential surface of the system up to 12.00 eV
J. Aguilar, J. M. Lucas, J. de Andrés, M. Albertí, D. Bassi and A. Aguilar
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Modeling the interactions between peptide functions and Sr2+: formamide–Sr2+ reactions in the gas phase
Ane Eizaguirre, Otília Mó, Manuel Yáñez and Jean-Yves Salpin
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
A large perturbation on geometry structures, excited state properties, charge-injection and -transporting abilities of Ir(III) complexes by different substituents on ligands: a DFT/TDDFT study
Shu-Juan Liu, Nan-Nan Song, Jing-Xia Wang, Yan-Qin Huang, Qiang Zhao, Xiang-Mei Liu, Shi Sun and Wei Huang
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Doubly-charged ions in the planetary ionospheres: a review
Roland Thissen, Olivier Witasse, Odile Dutuit, Cyril Simon Wedlund, Guillaume Gronoff and Jean Lilensten
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Electronic structure and lifetimes of GaX2+ (X = N, O, F) in the gas phase. Unraveling stability trends
Inés Corral, Alicia Palacios and Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Time-resolved predissociation of the vibrationless level of the B state of CH3I
N. Thiré, R. Cireasa, D. Staedter, V. Blanchet and S. T. Pratt
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Carbohydrate hydration: heavy water complexes of α and β anomers of glucose, galactose, fucose and xylose
Nitzan Mayorkas, Svemir Rudić, Emilio J. Cocinero, Benjamin G. Davis and John P. Simons
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
The role of conformational flexibility on protein supercharging in native electrospray ionization
Harry J. Sterling, Catherine A. Cassou, Michael J. Trnka, A. L. Burlingame, Bryan A. Krantz and Evan R. Williams
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Time-resolved photoelectron spectroscopy: from wavepackets to observables
Guorong Wu, Paul Hockett and Albert Stolow
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Proton transfer and autoionization in HNO3·HCl·(H2O)n particles
F. Mine Balcı, Nevin Uras-Aytemiz, Pedro C. Gómez and Rafael Escribano
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration
Mahesh Sundararajan, Gopalan Rajaraman and Swapan K. Ghosh
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Jörg Behler
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Wavelength-modulated femtosecond stimulated raman spectroscopy—approach towards automatic data processing
Miroslav Kloz, Rienk van Grondelle and John T.M. Kennis
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Impact of tunneling on hydrogen-migration of the n-propylperoxy radical
Feng Zhang and Theodore S. Dibble
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
Theoretical study on the effect of intramolecular hydrogen bonding on OH stretching overtone decay lifetime of ethylene glycol, 1,3-propanediol, and 1,4-butanediol
Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2011
Synthesis and structure of tris(4-N,N-dimethylaminophenyl)antimony bis(4-methyl benzoate)
V. V. Sharutin, V. S. Senchurin, O. K. Sharutina, O. V. Chagarova
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthesis and structure of the organoantimony peroxide solvates [Sb42-O)4(O2)2(C6H3MeO-2,Br-5)8]·1.5C4H8O2 and [Sb42-O)4(O2)2(C6H3MeO-2,Br-5)8]·6C4H8O2
V. V. Sharutin, O. K. Sharutina, O. V. Chagarova, O. V. Molokova
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthesis and some physicochemical properties of the carbazine acid silyl esters
A. D. Kirilin, L. O. Belova, M. V. Pletneva, V. D. Sheludyakov, A. A. Korlyukov
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Ab Initio calculation of molecular, thermodynamic, and kinetic parameters of CF, CF2, CF3, and C2F5 radicals and CF4, CF3I, C2F4, and C2F6 molecules in gas
G. A. Skorobogatov, V. I. Baranovskii
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Effect of the molecular structure on the strength of the C-NO2 bond in a series of monofunctional nitrobenzene derivatives
D. D. Sharipov, D. L. Egorov, D. V. Chachkov, A. G. Shamov, G. M. Khrapkovskii
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Oxidation of 6-methyl-2,4-dioxypyrimidine with selenious acid
A. I. Rakhimov, R. B. Shul’man, R. G. Fedunov
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Computational simulation of the molecular ordering of 3,6-bis(4-butylphenyl)[1,2,4,5]tetrazine at the phase transition temperatures
T. R. Prosochkina, R. G. Shestakova, E. A. Kantor, K. G. Kichatov
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthesis and structure of [Ph3MeP]3[Sb3I12]·Me2C=O, [Ph3MeP]3[Sb2I9], [Ph3MeP]2[SbI5], and [Ph3MeP]3[Sb3I12] antimony complexes
V. V. Sharutin, V. S. Senchurin, O. K. Sharutina, B. B. Kunkurdonova
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Study of structure and spectral characteristics of the binuclear zinc complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol
V. A. Minaeva, B. F. Minaev, G. V. Baryshnikov, T. N. Kopylova, R. M. Gadirov, N. S. Eremina
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthetic, characterization and catalytic studies of some coordination compounds derived from unsymmetrical quadridentate Schiff base ligand
G. B. Pethe, A. R. Yaul, A. S. Aswar
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthesis and spectral properties of 3,3′-bis(dipyrrolylmethene)
N. A. Dudina, M. B. Berezin, G. B. Guseva, A. S. Semeikin
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Synthesis and study of properties of the sulfonaphthylazophenoxyphthalonitrile and related phthalocyanine
T. V. Tikhomirova, R. A. Badaukayte, V. P. Kulinich, G. P. Shaposhnikov
Ж. общ. химии, Vol: 81, No: 11 , published: 01 November 2011
Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics–response theory study based on the CHARMM force field and density functional theory
Jonas Sjöqvist, Mathieu Linares, Mikael Lindgren,  Patrick Norman
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Dark state vibronic coupling in the Ã(2Π) ← [X with combining tilde](2Σ+) band of ethynyl radical via high resolution infrared absorption spectroscopy
Erin N. Sharp-Williams, Melanie A. Roberts,  David J. Nesbitt
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Visible luminescence spectroscopy of free-base and zinc phthalocyanines isolated in cryogenic matrices
Ciaran Murray, Nadia Dozova, John G. McCaffrey, Niloufar Shafizadeh, Wuthurath Chin, Michel Broquier,  Claudine Crépin
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Ultrafast transient mid IR to visible spectroscopy of fully reduced flavins
Rui-Kun Zhao, Andras Lukacs, Allison Haigney, Richard Brust, Gregory M. Greetham, Michael Towrie, Peter J. Tonge, Stephen R. Meech
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer
David Ambrosek, Henning Marciniak, Stefan Lochbrunner, Jörg Tatchen, Xue-Qing Li, Frank Würthner,  Oliver Kühn
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
A theoretical investigation of the low energy conformers of the isomers glycine and methylcarbamic acid and their role in the interstellar medium
Hakan Kayi, Ralf I. Kaiser and John D. Head
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations
Arpan Dutta, Atish Dipankar Jana, Sumana Gangopadhyay, Kalyan Kumar Das, Jaromir Marek, Radek Marek, Jiri Brus and Mahammad Ali
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations
Yuan Feng, Min Cheng, Xiang-Yu Kong, Hong-Guang Xu and Wei-Jun Zheng
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
The effect of the position of methyl substituents on photophysical and photochemical properties of [Ru(x,x′-dmb)(CN)4]2 complexes: experimental confirmation of the theoretical predictions
Péter Szabó, György Lendvay, Attila Horváth and Margit Kovács
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
An intramolecular charge/electron transfer chemiluminescence mechanism of oxidophenyl-substituted 1,2-dioxetane
Chizuko Tanaka, Jiro Tanaka and Masakatsu Matsumoto
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Formation of nitric oxide and nitrous oxide in electron-irradiated H218O/N2 ice mixtures—evidence for the existence of free oxygen atoms in interstellar and solar system analog ices
Weijun Zheng , Y. Seol Kim , Ralf I. Kaiser
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Radiolysis of astrophysical ice analogs by energetic ions: the effect of projectile mass and ice temperature
Sergio Pilling , Eduardo Seperuelo Duarte, Alicja Domaracka, Hermann Rothard, Philippe Boduch, Enio F. da Silveira
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Laboratory simulation of Kuiper belt object volatile ices under ionizing radiation: CO–N2 ices as a case study
Y. S. Kim, F. Zhang and R. I. Kaiser
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
FTIR study of ammonia formation via the successive hydrogenation of N atoms trapped in a solid N2 matrix at low temperatures
Hiroshi Hidaka, Motohiro Watanabe, Akira Kouchi and Naoki Watanabe
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Cross-section energy dependence of the [C6H6–M]+ adduct formation between benzene molecules and alkali ions (M = Li, Na, K)
E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, D. Bassi and A. Aguilar
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Creation of Nucleophilic Boryl Anions and Their Properties
Makoto Yamashita
Bull. Chem. Soc. Jpn., Vol: 84, No: 10 , published: 15 October 2011
Stabilization of Excited State Using Through-Space Interaction between Independent π-Systems Mediated by a peri-Substituted Hydroxy Group in 1-Arylnaphthalenes: Unexpected Blue Emission of 1,3,5-Tris(peri-hydroxynaphthyl)benzene
Hideto Nakajima, Makoto Yasuda, Kenji Shimizu, Naomi Toyoshima, Yasunori Tsukahara, Takao Kobayashi, Shinichiro Nakamura, Kouji Chiba, Akio Baba
Bull. Chem. Soc. Jpn., Vol: 84, No: 10 , published: 15 October 2011
Catalytic Hydrogenation of Carbon Dioxide with a Highly Active Hydride on Ir(III)–Pincer Complex: Mechanism for CO2 Insertion and Nature of Metal–Hydride Bond
Jun Li, Kazunari Yoshizawa
Bull. Chem. Soc. Jpn., Vol: 84, No: 10 , published: 15 October 2011
Homo- and Heterochiral Aggregations of Samarium(III) Complexes with Acetate and Tripod Ligand Containing Three Imidazole Groups
Saori Takahashi, Mami Murase, Hiroaki Hagiwara, Naohide Matsumoto, Masanobu Tsuchimoto
Bull. Chem. Soc. Jpn., Vol: 84, No: 10 , published: 15 October 2011
Spectral and intramolecular charge transfer properties in terminal donor/acceptor-substituted all-trans-α,ω-diphenylpolyenes and α,ω-diphenylpolyynes
Xiaonan Ma, Linyin Yan, Xuefei Wang, Qianjin Guo and Andong Xia
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Side chain flexibility and protonation states of sulfur atom containing amino acids
Belén Hernández, Fernando Pflüger, Alain Adenier, Sergei G. Kruglik and Mahmoud Ghomi
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Slow photoelectron velocity-map imaging spectroscopy of the phenoxide and thiophenoxide anions
Jongjin B. Kim, Tara I. Yacovitch, Christian Hock and Daniel M. Neumark
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Валентно-таутомерные комплексы дикетонатов кобальта с дииминами: квантово-химическое исследование
А. Г. Стариков, Р. М. Миняев, А. А. Старикова, В. И. Минкин
Докл. АН(Россия), Vol: 440, No: 5 , published: 11 October 2011
Парамагнитный комплекс ртути(II) С o-иминобензосемихиноновым лигандом
Г. А. Абакумов, В. К. Черкасов, А. В. Пискунов, И. Н. Мещерякова, Н. В. Сомов
Докл. АН(Россия), Vol: 440, No: 5 , published: 11 October 2011
Термохимическое исследование газообразных солей кислородсодержащих кислот XXVIII.- Бораты галлия
Лопатин С.И., Гунина А.О., Шугуров С.М.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
2-Метокси-5-бромфенильные соединения сурьмы. Синтез и строение
Шарутин В.В., Сенчурин В.С., Шарутина О.К., Чагарова О.В.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Спектроструктурное исследование молекулярного строения некоторых 2-метилтио-6-метил-4-алкил- и алкиламинопиримидинов
Шагидуллин А.Р., Кацюба С.А., Аввакумова Л.В., Чернова А.В., Михайлов А.С., Резник В.С.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Неожиданное образование производного 6,7-дигидробензо[4',5']имидазо[1',2':1,6]пиримидо[5,4-А]индолизина при алкилировании 2-амино-1-(бензимидазол-2-ил)-3-(4-метоксибензоил)индолизина
Сараева Т.А., Хорошилов Г.Е., Броварец В.С., Зубатюк Р.И., Шишкин О.В.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Взаимодействие трихлорида родия с N-функционализированным каликс[4]резорцином в ацетоне
Гусева Е.В., Морозов В.И., Гаврилова Е.Л., Шаталова Н.И., Гришин Е.И.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Реакционная способность аммиака в ацилировании 4-нитрофениловым эфиром бензойной кислоты в системе вода-2-пропанол
Кочетова Л.Б., Калинина Н.В., Курицын Л.В., Кустова Т.П.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Конформационный анализ полиметилзамещенных 1,3,2-диоксаборинанов
Кузнецов В.В.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Спектральные и термохимические свойства комплекса [NA(H2O)4][EUL4]·0.775CH2Cl2
Тайдаков И.В., Зайцев Б.Е., Красносельский С.С., Борисов Р.С.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Metal-intercalated aromatic hydrocarbons: a new class of carbon-based superconductors
Yoshihiro Kubozono, Hiroki Mitamura, Xuesong Lee, Xuexia He, Yusuke Yamanari, Yosuke Takahashi, Yuta Suzuki, Yumiko Kaji, Ritsuko Eguchi, Koki Akaike, Takashi Kambe, Hideki Okamoto, Akihiko Fujiwara, Takashi Kato, Taichi Kosugi and Hideo Aoki
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Conformationally resolved structures of jet-cooled acetaminophen by UV–UV hole-burning spectroscopy
Seung Jun Lee, Ahreum Min, Yusic Kim, Ahreum Ahn, Jinyoung Chang, Sang Hak Lee, Myong Yong Choi and Seong Keun Kim
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Theoretical study on the gas phase reaction of acrylonitrile with a hydroxyl radical
Jingyu Sun, Rongshun Wang and Baoshan Wang
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations
Alfonso Pedone, Giacomo Prampolini, Susanna Monti and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane
Leonardus W. Jenneskens, Remco W. A. Havenith, Alessandro Soncini and Patrick W. Fowler
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Characteristics of CO32−–water hydrogen bonds in aqueous solution: insights from HF/MM and B3LYP/MM MD simulations
Anan Tongraar, Pathumwadee Yotmanee and Apirak Payaka
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Interfacial assembly of cinnamoyl-terminated bolaamphiphiles through the air/water interface: headgroup-dependent assembly, supramolecular nanotube and photochemical sewing
Xufei Liu, Tianyu Wang and Minghua Liu
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
The photoinduced isomerization and its implication in the photo-dynamical processes in two simple Schiff bases isolated in solid argon
Joanna Grzegorzek, Aleksander Filarowski and Zofia Mielke
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
A π-stacked phenylacetylene dimer
Surajit Maity, G. Naresh Patwari, Robert Sedlak and Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Ivan Carnimeo, Malgorzata Biczysko, Julien Bloino and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Unusual result of the reaction of 4-(1-methyl-1H-imidazol-2-yl)methylene-substituted 2-alkylthioimidazol-5(4H)-one with copper(ii) chloride
A. V. Yudina, A. G. Mazhuga, E. K. Beloglazkina, I. V. Yudin, I. A. Rodin, N. V. Zyk
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
Triethylamine-assisted reaction between 2,4-dinitrofluorobenzene and malononitrile
I. R. Golding, Z. A. Starikova, N. G. Senchenya, P. V. Petrovskii, I. A. Garbuzova, Yu. G. Gololobov
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
Reactions of ferricinium salts with Lewis bases
V. N. Babin, Yu. A. Belousov, T. A. Belousova, Yu. A. Borisov, V. V. Gumenyuk, Yu. S. Nekrasov
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
Synthesis and structure of binuclear iron(ii) complex with the cage-like ligand as a model of methane monooxygenase
E. A. Turitsyna, V. M. Trukhan, A. A. Shteinman
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
Structure and oxygenase activity of the iron(ii) complex with pyridylcarboxamide ligand
E. A. Turitsyna, A. A. Shteinman
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
Synthesis and molecular structure of the cobalt(ii) chloride complex with bis(α-pyridyl)-substituted bispidinoaza-14-crown-4
V. I. Sokol, N. M. Kolyadina, V. B. Kvartalov, V. S. Sergienko, A. T. Soldatenkov, V. V. Davydov
Изв. РАН. Сер. хим., Vol: 2011, No: 10 , published: 06 October 2011
OH and NH Stretching Vibrational Relaxation of Liquid Ethanolamine
Stephan Knop, Jörg Lindner, Peter Vöhringer
Z. phys. Chem., Vol: 225, No: 9-10 , published: 06 October 2011
Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters
Yongliang Yong, Bin Song, Pimo He
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Trends in structural, electronic and energetic properties of bimetallic vanadium–gold clusters AunV with n = 1–14
Pham Vu Nhat, Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase
Tony Ly, Benjamin B. Kirk, Pramesh I. Hettiarachchi, Berwyck L. J. Poad, Adam J. Trevitt, Gabriel da Silva, Stephen J. Blanksby
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Developing a computational model that accurately reproduces the structural features of a dinucleoside monophosphate unit within B-DNA
Cassandra D. M. Churchill, Stacey D. Wetmore
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state
Christoph Allolio, Daniel Sebastiani
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors
Valentin Paul Nicu, Evert Jan Baerends
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Reliability of computed signs and intensities for vibrational circular dichroism spectra
Sándor Góbi, Gábor Magyarfalvi
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene
Peter W. Thulstrup, Søren V. Hoffmann, Bjarke K. V. Hansen, Jens Spanget-Larsen
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Slice imaging and wave packet study of the photodissociation of CH3I in the blue edge of the A-band: evidence of reverse 3Q01Q1 non-adiabatic dynamics
M. G. González, J. D. Rodríguez, L. Rubio-Lago, A. García-Vela, L. Bañares
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
A theoretical study of pure and mixed caesium clusters and cluster ions, CslHmO0/+n, l ≤ 5: geometry, energetics and photofragmentation
Sebastian Krapf, Maria Schill, Sebastian Krötz and Thorsten Koslowski
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Oxygen-containing gas-phase diatomic trications and tetracations: ReOz+, NbOz+ and HfOz+ (z = 3, 4)
V. Brites, K. Franzreb, J. N. Harvey, S. G. Sayres, M. W. Ross, D. E. Blumling, A. W. Castleman and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Aromaticity in all-metal annular systems: the counter-ion effect
Arindam Chakraborty, Santanab Giri, Soma Duley, Anakuthil Anoop, Patrick Bultinck and Pratim K. Chattaraj
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results
Giuseppe Mattioli, Marcel Risch, Aldo Amore Bonapasta, Holger Dau and Leonardo Guidoni
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 September 2011
[MLn]2+ doubly charged systems: modeling, bonding, life times and unimolecular reactivity
Inés Corral and Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Light-induced isomerization dynamics of a cyanine dye in the modulus-controlled regime
Ah-Young Jee, Seohyun Park and Minyung Lee
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
экзо-Полиэдрическое замещение в анионе B10H102-, инициируемое окислительно-восстановительными реакциями в системе CuIB10H102-L (L = bipy, bpa)
А. Э. Дзиова, В. В. Авдеева, И. Н. Полякова, О. Н. Белоусова, Е. А. Малинина, Н. Т. Кузнецов
Докл. АН(Россия), Vol: 440, No: 3 , published: 11 September 2011
Супрамолекулярная структура бензола и его монозамещенных производных в жидкой фазе
И. И. Гринвальд, Г. А. Домрачев, И. Ю. Калагаев
Докл. АН(Россия), Vol: 440, No: 2 , published: 11 September 2011
Complex Formation of Cyclodextrins with a Dumbbell Molecule Bearing Two Ferrocene Moieties at the Ends
T. Yamamoto, W. Oi, A. Hashidzume,  A. Harada
Bull. Chem. Soc. Jpn., Vol: 84, No: 9 , published: 09 September 2011
Effect of the Crystal Packing and LIESST Effect of a Two-Dimensional Iron(II) Spin-Crossover Complex: [FeII(HLH,Me)2](CF3SO3)2 (HLH,Me: 8-(Imidazol-4-ylmethylideneamino)-2-methylquinoline)
H. Hagiwara, O. Sakaguchi, K. Nishi, S. Hashimoto, N. Matsumoto
Bull. Chem. Soc. Jpn., Vol: 84, No: 9 , published: 09 September 2011
The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates
Motohiro Nishio
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
“Union is strength”: how weak hydrogen bonds become stronger
Sonia Melandri
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
The boron–boron single bond in diborane(4) as a non-classical electron donor for hydrogen bonding
Ibon Alkorta, Ignacio Soteras, José Elguero and Janet E. Del Bene
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
A combined Raman- and infrared jet study of mixed methanol–water and ethanol–water clusters
Marija Nedić, Tobias N. Wassermann, René Wugt Larsen and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
On the weak O–Hhalogen hydrogen bond: a rotational study of CH3
Gang Feng, Luca Evangelisti, Laura B. Favero, Jens-Uwe Grabow, Zhining Xia and Walther Caminati
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Cooperative hydrogen bonding in trimers involving HCN and HBO
Sean A. C. McDowell and A. David Buckingham
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
N–Hπ hydrogen-bonding and large-amplitude tipping vibrations in jet-cooled pyrrole–benzene
Chantal Pfaffen, Daniel Infanger, Philipp Ottiger, Hans-Martin Frey and Samuel Leutwyler
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Weak interactions in ion–ligand complexes of C3H+3 isomers: competition between H-bound and C-bound structures in c-C3H+3·L and H2CCCH+·L (L = Ne, Ar, N2, CO2, and O2
Peter Botschwina, Rainer Oswald and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Axial and equatorial hydrogen-bond conformers between (CH2)3S and H(D)F: Fourier transform infrared spectroscopy and ab initio calculations
B. Madebène, P. Asselin, P. Soulard and M. E. Alikhani
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Microwave spectroscopic and theoretical studies on the phenylacetyleneH2O complex: C–HO and O–Hπ hydrogen bonds as equal partners
Mausumi Goswami and E. Arunan
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Nature and strength of C–HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes
Tejender S. Thakur, Michael T. Kirchner, Dieter Bläser, Roland Boese and Gautam R. Desiraju
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin–spin coupling constants across intermolecular bonds
Janet E. Del Bene, Ibon Alkorta and José Elguero
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Jet-cooled hydrates of Chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): structure and mechanism of formation
Katia Le Barbu-Debus, Ananya Sen, Michel Broquier and Anne Zehnacker
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
CH stretching vibration of N-methylformamide as a sensitive probe of its complexation: infrared matrix isolation and computational study
M. Sałdyka, Z. Mielke, K. Mierzwicki, S. Coussan and P. Roubin
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Isotope effects in hydrogen-bonded complexes. Calculation of geometrical and vibrational characteristics of asymmetric isotopologues of [F(HF)2]
V. P. Bulychev, M. V. Buturlimova and K. G. Tokhadze
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Observation of a double C–Hπ interaction in the CH2ClFHCCH weakly bound complex
Lena F. Elmuti, Rebecca A. Peebles, Sean A. Peebles, Amanda L. Steber, Justin L. Neill and Brooks H. Pate
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Blue-shifted A–H stretching frequencies in complexes with methanol: the decisive role of intramolecular coupling
Alfred Karpfen
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Blue-shifted A–H stretching frequencies in complexes with methanol: the decisive role of intramolecular coupling
Alfred Karpfen
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–π interaction additive properties
Stanislav Kozmon, Radek Matuška, Vojtěch Spiwok and Jaroslav Koča
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Strong and weak effects caused by non covalent interactions between chloroform and selected electron donor molecules
K. S. Rutkowski, S. M. Melikova, M. Rospenk and A. Koll
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–HN hydrogen bond and an SN bond
Xunchen Liu and Yunjie Xu
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
Waldemar Hujo and Stefan Grimme
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Structure and properties of the (HCl)2H2O cluster observed by chirped-pulse Fourier transform microwave spectroscopy
Zbigniew Kisiel, Alberto Lesarri, Justin L. Neill, Matt T. Muckle and Brooks H. Pate
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
High resolution overtone spectroscopy of the acetylene van der Waals dimer, (12C2H2)2
K. Didriche, C. Lauzin, T. Földes, D. Golebiowski, M. Herman and C. Leforestier
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Structures and IR/UV spectra of neutral and ionic phenol–Arn cluster isomers (n ≤ 4): competition between hydrogen bonding and stacking
Matthias Schmies, Alexander Patzer, Masaaki Fujii and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Hydrogen-bonded structures for self-aggregates of 2,5-dimethylpyrrole and its binary clusters with pyrrole studied by IR cavity ringdown spectroscopy
Yoshiteru Matsumoto and Kenji Honma
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Effects of strong and weak hydrogen bond formation on VCD spectra: a case study of 2-chloropropionic acid
Sándor Góbi, Elemér Vass, Gábor Magyarfalvi and György Tarczay
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Existence of both blue-shifting hydrogen bond and Lewis acid–base interaction in the complexes of carbonyls and thiocarbonyls with carbon dioxide
Nguyen Tien Trung, Nguyen Phi Hung, Tran Thanh Hue and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
The influence of hydrogen bonding on the physical properties of ionic liquids
Koichi Fumino, Tim Peppel, Monika Geppert-Rybczyńska, Dzmitry H. Zaitsau, Jochen K. Lehmann, Sergey P. Verevkin, Martin Köckerling and Ralf Ludwig
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Temperature-dependent intensity anomalies in amino acid esters: weak hydrogen bonds in protected glycine, alanine and valine
Katharina E. Otto, Susanne Hesse, Tobias N. Wassermann, Corey A. Rice, Martin A. Suhm, Thorsten Stafforst and Ulf Diederichsen
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
On the weakly C–Hπ hydrogen bonded complexes of sevoflurane and benzene
Johan J. J. Dom, Benjamin J. van der Veken, Bart Michielsen, Sam Jacobs, Zhifeng Xue, Susanne Hesse, Hans-Martin Loritz, Martin A. Suhm and Wouter A. Herrebout
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Dimers of cyclic carbonates: chirality recognition in battery solvents and energy storage
Franz Kollipost, Susanne Hesse, Juhyon J. Lee and Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Intramolecular OHπ interactions in alkenols and alkynols
Benjamin J. Miller, Joseph R. Lane and Henrik G. Kjaergaard
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Dynamics of the intermolecular hydrogen bonds in the polymorphs of paracetamol in relation to crystal packing and conformational transitions: a variable-temperature polarized Raman spectroscopy study
Boris A. Kolesov, Mikhail A. Mikhailenko and Elena V. Boldyreva
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach
Yoshinobu Akinaga, Jaewoon Jung, Seiichiro Ten-no
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part I. Static aspects
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation
Weiwei Wang, Jingshuang Dang, Xiang Zhao
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Position matters: competing O–H and N–H photodissociation pathways in hydroxy- and methoxy-substituted indoles
Thomas A. A. Oliver, Graeme A. King, Michael N. R. Ashfold
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
A statistical approach to inelastic electron tunneling spectroscopy on fullerene-terminated molecules
Jeppe Fock , Jakob Kryger Sørensen, Emanuel Lörtscher, Tom Vosch , Christian A. Martin, Heike Riel, Kristine Kilså, Thomas Bjørnholm, Herre van der Zant
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry
Roie Volkovich, Rainer Härtle, Michael Thoss, Uri Peskin
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Intermolecular vibrational mode of the benzoic acid dimer in solution observed by terahertz time-domain spectroscopy
Sayuri Yamaguchi, Keisuke Tominaga, Shinji Saito
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde
Verónica Leyva, Inés Corral, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Jesús González-Vázquez, Leticia González
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Propanol Clustering in Argon Matrix: 2D FTIR Correlation Spectroscopy
Balevicius V., Sablinskas V., Doroshenko I., Pogorelov V.
Укр. фiз. ж., Vol: 56, No: 8 , published: 18 August 2011
Nuclear Magnetic Shielding and Aromaticity of [18]Annulene and Its Quasi-Möbius-Type Analogues
Hirotaka Tanimura, Yasushi Honda, Ken-ichi Sugiura, Masahiko Hada
Bull. Chem. Soc. Jpn., Vol: 84, No: 8 , published: 15 August 2011
Direct optical transition in plasma polymerized vinylene carbonate thin films
S. Majumder and A. H. Bhuiyan
Indian J. Phys., Vol: 85, No: 8 , published: 15 August 2011
Theoretical studies on ClOO — electronic spectra, ionization potential, and electron affinity
Friedrich Grein
Can. J. Phys., Vol: 89, No: 8 , published: 14 August 2011
Chemiluminescent NiO* emissions: band systems and spectral simulation
R.L. Gattinger, W.F.J. Evans, E.J. Llewellyn
Can. J. Phys., Vol: 89, No: 8 , published: 14 August 2011
Fourier Transform Raman and DFT Study of Blue Shift C–H Stretching Vibration of Diazines on Hydrogen Bond Formation
Deepa Singh, Jürgen Popp, Ranjan K. Singh
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Study of Hydrogen Bonding Patterns of a Pharmaceutically Active Drug Molecule Paraldehyde: a Raman and DFT Study
Shweta Singh, Dheeraj K. Singh, Sunil K. Srivastava, Birendra P. Asthana
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
Alexander Schubert, Volker Engel
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Vibrational Spectroscopic Studies of Germanium-High Bismuthate Glasses and Vitroceramics
Oana Ponta, Lucian Baia, Monica Baia, Simion Simon
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
SERS Study and DFT Simulation of the Interaction of Cytosine with Copper Electrode
Xianchang Li, Shuanjiang Liu, Wei Li, Yujun Mo, Jiming Hu
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Precise Analysis of Small Wavenumber Shift of Pyridine on Dilution with H2O and D2O Using RDS Technique
Shivangi Mishra, Tobias Meyer, Jürgen Popp, Ranjan K. Singh
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Checking and Improving Calibration of Raman Spectra using Chemometric Approaches
Thomas Dörfer, Thomas Bocklitz, Nicolae Tarcea, Michael Schmitt, Jürgen Popp
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
The Influence of Short-Day Photoperiods on Bone Composition of Hamsters: a Raman Spectroscopic Investigation
Jing Shen, Alexander Lerchl, Patrice Donfack, Jiming Hu, Arnulf Materny
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
Quantum chemical simulation of silicon tetrachloride hydrogenation
A. V. Vorotyntsev, S. V. Zelentsov, V. M. Vorotyntsev
Изв. РАН. Сер. хим., Vol: 2011, No: 8 , published: 02 August 2011
Carbon and silicon triangulenes: searching for molecular magnets
O. A. Gapurenko, A. G. Starikov, R. M. Minyaev, V. I. Minkin
Изв. РАН. Сер. хим., Vol: 2011, No: 8 , published: 02 August 2011
Stability and properties of oligomeric organoboron structures with six-coordinate carbon atoms at centers of hydrocarbon frameworks
V. E. Avakyan, R. M. Minyaev, V. I. Minkin
Изв. РАН. Сер. хим., Vol: 2011, No: 8 , published: 02 August 2011
Strong halogen bonding of 1,2-diiodoperfluoroethane and 1,6-diiodoperfluorohexane with halide anions revealed by UV-Vis, FT-IR, NMR spectroscopes and crystallography
Qian Jin Shen and Wei Jun Jin
Phys. Chem. Chem. Phys., Vol: 13, No: 30 , published: 29 July 2011
Measurements of Rotational Temperature and Density of Molecular Nitrogen in Spark-Plug Assisted Atmospheric-Pressure Microwave Discharges by Rotational Raman Scattering
Mansour ElSabbagh, Shinichiro Kado, Yuji Ikeda, and Koichi Sasaki
Jpn. J. Appl. Phys., Vol: 50, No: 7R , published: 27 July 2011
Understanding hydration of Zn2+ in hydrothermal fluids with ab initio molecular dynamics
Xiandong Liu, Xiancai Lu, Rucheng Wang and Evert Jan Meijer
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Infrared spectrum of the CS2 trimer: observation of a structure with D3 symmetry
M. Rezaei, J. Norooz Oliaee, N. Moazzen-Ahmadi and A. R. W. McKellar
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
The valence electronic structure and conformational flexibility of epichlorohydrin
S. Stranges, M. Alagia, P. Decleva, M. Stener, G. Fronzoni, D. Toffoli, M. Speranza, D. Catone, S. Turchini, T. Prosperi, N. Zema, G. Contini and Y. Keheyan
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study
Alessandro Biancardi, Tarita Biver, Alberto Marini, Benedetta Mennucci and Fernando Secco
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
The primary step in the ultrafast photodissociation of the methyl iodide dimer
R. de Nalda, J. Durá, J. González-Vázquez, V. Loriot and L. Bañares
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Gas-phase study of new organozinc reagents by IRMPD-spectroscopy, computational modelling and tandem-MS
Ahmad R. Massah, Frank Dreiocker, Richard F. W. Jackson, Barry T. Pickup, Jos Oomens, Anthony J. H. M. Meijer and Mathias Schäfer
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Conformational effects, molecular orbitals, and reaction activities of bis(phthalocyaninato) lanthanum double-deckers: Density functional theory calculations
Dongdong Qi, Lijuan Zhang, Liang Wan, Yuexing Zhang, Yongzhong Bian and Jianzhuang Jiang
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Conformational behaviour, hydrogen bond competition and intramolecular dynamics in vanillin derivatives: acetovanillone and 6-hydroxy-3-methoxyacetophenone
Emilio J. Cocinero, Francisco J. Basterretxea, Patricia Écija, Alberto Lesarri, José A. Fernández and Fernando Castaño
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Structure and properties of 3,6′-dimethyl-2,3-dihydrospiro-[naphtho[1,3]oxazine-2,2′-[2H]-chromen]-4-ones
S. M. Aldoshin, E. L. Mukhanov, B. S. Lukyanov, S. O. Bezuglyi, M. B. Lukyanova, A. N. Utenyshev, V. V. Tkachev and V. I. Minkin
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Synthesis and molecular structure of 7H-12-oxa-3,7-diazapleiadene-substituted 1,3-tropolones
S. M. Aldoshin, Yu. A. Sayapin, Zyong Ngia Bang, I. O. Bondareva and V. N. Komissarov
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
New photochromic 1,1,3-trimethylspiro[benzo[e]indoline-2,3′-[3H]-pyrano[3,2-f]quinoline]
S. M. Aldoshin, V. V. Tkachev, K. N. Khalanskii, B. S. Lukyanov, V. I. Minkin, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
New 2-(benzothiazol-2-yl)-1,3-tropolones derived from 3,4,5,6-tetrachloro-1,2-benzoquinone
I. O. Bondareva, Yu. A. Sayapin, V. N. Komissarov, V. V. Tkachev and G. V. Shilov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
New conformer of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). Crystal and molecular structures of the CL-20 solvate with glyceryl triacetate
S. M. Aldoshin, Z. G. Aliev, T. K. Goncharov, D. V. Korchagin and Yu. M. Milekhin, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Structure and photochromic properties of the crystalline 1,3-dimethyl-2-(3-phenylnorbornadienyl)benzimidazolium tetrafluoroborate
E. A. Yurieva, V. V. Tkachev, S. M. Aldoshin, V. A. Chernoivanov, V. A. Bren, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Structure and properties of iron nitrosyl complexes with functionalized sulfur-containing ligands
N. A. Sanina and S. M. Aldoshin
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Structural-functional modeling of non-heme oxygenases
A. A. Shteinman
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Redox potentials of iron—nitrosyl complexes: DFT calculations
N. S. Emel’yanova, A. F. Shestakov and N. A. Sanina
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Cytotoxic properties of the nitrosyl iron complex with phenylthiyl
T. S. Stupina, I. I. Parkhomenko, I. V. Balalaeva, G. V. Kostyuk, N. A. Sanina, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Aromatic polyazides and high-spin nitrenes
S. V. Chapyshev
Изв. РАН. Сер. хим., Vol: 2011, No: 7 , published: 20 July 2011
Characterizing Hydrogen Bonding in Uracil–Nitrosamine Complexes through One- and Two-Bond Spin–Spin Coupling Constants across Hydrogen Bonds
Hossein Roohi, Elham Anjomshoa
Bull. Chem. Soc. Jpn., Vol: 84, No: 7 , published: 15 July 2011
Cobalt(II), Manganese(IV) Mononuclear and Zinc(II) Symmetric Dinuclear Complexes of an Aliphatic Hydrazone Schiff Base Ligand with Diversity in Coordination Behaviors and Supramolecular Architectures: Syntheses, Structural Elucidations, and Spectroscopic Characterizations
Dipali Sadhukhan, Aurkie Ray, Guillaume Pilet, Georgina M. Rosair, Eugenio Garribba, Aline Nonat, Loïc J. Charbonnière, Samiran Mitra
Bull. Chem. Soc. Jpn., Vol: 84, No: 7 , published: 15 July 2011
Quantifying the breakdown of the Born–Oppenheimer approximation in surface chemistry
Igor Rahinov, Russell Cooper, Daniel Matsiev, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 28 , published: 15 July 2011
An infrared study of solid glycine in environments of astrophysical relevance
Belén Maté, Yamilet Rodriguez-Lazcano, Óscar Gálvez, Isabel Tanarro, Rafael Escribano
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
Structure–property interplay of proton conducting membranes based on PBI5N, SiO2–Im and H3PO4 for high temperature fuel cells
Vito Di Noto, Matteo Piga, Guinevere A. Giffin, Eliana Quartarone, Pierpaolo Righetti, Piercarlo Mustarelli, Aldo Magistris
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane
Kate R. Ryan, A. J. Ramirez-Cuesta, Keith Refson, Martin O. Jones, Peter P. Edwards, William I. F. David
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
Теоретическое исследование этинилирования формальдегида ацетиленом в системе KOH–DMSO
Е. Ю. Ларионова, Н. М. Витковская, Н. В. Кэмпф, В. Б. Кобычев, Б. А. Трофимов
Докл. АН(Россия), Vol: 439, No: 1 , published: 11 July 2011
Study of structural and dynamic properties of liquid phenyltrimethoxysilane
Khadga Karki, Arnulf Materny and Danilo Roccatano
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals
W. Carl Lineberger and Weston Thatcher Borden
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Towards experimental determination of conical intersection properties: a twin state based comparison with bound excited states
Shmuel Zilberg and Yehuda Haas
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Vibrational predissociation dynamics of Cl2(B)–He2: a wave packet study
A. García-Vela
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene
Xiang-Gui Xue, Li Zhao, Zhong-Yuan Lu, Ming-Hui Li and Ze-Sheng Li
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry
Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Paracyclophanes as model compounds for strongly interacting π-systems. Part 2: mono-hydroxy[2.2]paracyclophane
Christof Schon, Wolfgang Roth, Ingo Fischer, Johannes Pfister, Reinhold F. Fink and Bernd Engels
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Mechanism and kinetics studies on the antioxidant activity of sinapinic acid
Annia Galano, Misaela Francisco-Márquez and J. Raúl Alvarez-Idaboy
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Phenol transformation photosensitised by quinoid compounds
Valter Maurino, Andrea Bedini, Daniele Borghesi, Davide Vione and Claudio Minero
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Development of miracle medicines from sialic acids
Haruo OGURA
Proc. Jap. Acad. B, Vol: 87, No: 6 , published: 21 June 2011
Proton transfer reactions and dynamics of sulfonic acid group in Nafion®
Mayuree Phonyiem, Sermsiri Chaiwongwattana, Charoensak Lao-ngam and Kritsana Sagarik
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Water whiskers in high electric fields
M. Karahka and H. J. Kreuzer
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
A computational study on the structures of methylamine–carbon dioxide–water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO) in interstellar water ices
Hakan Kayi, Ralf I. Kaiser and John D. Head
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Ab initio and kinetic study of the reaction of ketones with ȮH for T = 500–2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3–x(CH3)x, x = 0 ↦ 2
Chong-Wen Zhou, John M. Simmie and Henry J. Curran
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Modeling interactions between lignocellulose and ionic liquids using DFT-D
Benjamin G. Janesko
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
How does CO capture process on microporous NaY zeolites? A FTIR and DFT combined study
O. Cairon and H. Guesmi
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ab initio potential energy surface and its empirical valence bond model
Kohei Ando, Shigehiko Hayashi and Shigeki Kato
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
Jingjing Zheng, Tao Yu, Ewa Papajak, I. M. Alecu, Steven L. Mielke and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Preparation and Structural Features of Cu(I)Cu(II) Coordination Polymers Obtained by Using Tripodal Complexes as Bridging Ligands
Yuki Yoshida, Riichi Miyamoto, Ayami Nakato, Ryoko Santo, Naoto Kuwamura, Kenji Gobo, Takanori Nishioka, Masakazu Hirotsu, Akio Ichimura, Hideki Hashimoto and Isamu Kinoshita
Bull. Chem. Soc. Jpn., Vol: 84, No: 6 , published: 15 June 2011
Synthesis, structures, and photochromic properties of 3-[(E)-alk-1-enyl]-4-(1-alkyl-5-methoxy-2-methyl-1H-indol-3-yl)furan-2,5-diones
N. I. Makarova, P. V. Levchenko, V. V. Tkachev, E. N. Shepelenko, A. V. Metelitsa, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
Ionic complexes simultaneously containing fullerene anions and coordination structures of metal phthalocyanines with I and EtS anions
D. V. Konarev, L. V. Zorina, S. S. Khasanov, E. U. Khakimova, R. N. Lyubovskaya
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
Effect of the solvent on the hydrolysis of the iron nitrosyl complex {Fe2[S(CH2)2NH3]2(NO)4}SO4·2.5H2O: spectroscopic and kinetic investigations of its monomer and dimer forms
L. A. Syrtsova, N. A. Sanina, B. L. Psikha, A. V. Kulikovб A. V. Chernyak, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
Photochromic single-molecule magnets based on oxocarboxylate Mn12 clusters and mononitrosyl Ru complexes
L. A. Kushch, V. D. Sasnovskaya, E. B. Yagubskii, A. I. DmitrievR. B. Morgunov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
On the state of CH4 molecule in the octahedral void of C60 fullerite
Yu. M. Shul’ga, A. F. Shestakov, V. M. Martynenko, S. A. Baskakov, N. Yu. Trifonov, et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
Trifluoromethyl derivatives of cerium endohedral metallofullerenes
I. E. Kareev, V. P. Bubnov, E. B. Yagubskii
Изв. РАН. Сер. хим., Vol: 2011, No: 6 , published: 14 June 2011
Синтез, строение и динамика смешанно-лигандных комплексов кобальта с редокс-активным феноксазин-1-оном
Е. П. Ивахненко, Ю. В. Кощиенко, П. А. Князев, М. С. Коробов, А. В. Чернышев, К. А. Лысенко, В. И. Минкин
Докл. РАН, Vol: 438, No: 4 , published: 13 June 2011
How to determine IR molar absorption coefficients of co-adsorbed species? Application to methanol adsorption for quantification of MgO basic sites
Béatrice Moulin, Laetitia Oliviero, Philippe Bazin, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 22 , published: 10 June 2011
DFT Study on the Complexation of Cs+ with Benzo-18-crown-6
Petr Toman, E. Makrlík, Petr Vanura und Vaclav Kasicka
Z. phys. Chem., Vol: 225, No: 1 , published: 30 May 2011
Vibrational properties of noble gas endohedral fullerenes
Fanica Cimpoesu, Seitaro Ito, Hidekazu Shimotani, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
The enthalpies of formation of AsXn  molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations
Daniel K. W. Mok, Edmond P. F. Lee, Foo-tim Chau, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path
A. J. C. Varandas
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
The structure of glycerol in the liquid state: a neutron diffraction study
J. J. Towey, A. K. Soper, L. Dougan
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Electronic spectra and (hyper)polarizabilities of non-centrosymmetric D–A–D chromophores. An experimentally based three-state model and a theoretical TDDFT study of ketocyanines
Glauco Ponterini, Davide Vanossi, Zhanna A. Krasnaya, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Electronically excited states of membrane fluorescent probe 4-dimethylaminochalcone. Results of quantum chemical calculations
Alexey N. Romanov, Samvel K. Gularyan, Boris M. Polyak, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Sizing the Ubbelohde effect: the rotational spectrum of a tert-butylalcohol dimer
Shouyuan Tang, Irena Majerz, Walther Caminati
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Polarization and temperature dependent spectra of poly(3-hydroxyalkanoate)s measured at terahertz frequencies
Hiromichi Hoshina, Yusuke Morisawa, Harumi Sato, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
On the interaction between supercritical CO2 and epoxides combining infrared absorption spectroscopy and quantum chemistry calculations
Stéphanie Foltran, Raphaël Méreau, Thierry Tassaing
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Five isomers of monomeric cytosine and their interconversions induced by tunable UV laser light
Leszek Lapinski, Igor Reva, Maciej J. Nowak, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Физико-химические свойства двойных комплексных солей гекса-(изотиоцианато)хроматов(III) комплексов динтаноидов(III) иттриевой группы с ε-капролактамом
Черкасова Е.В., Черкасова Т.Г., Татаринова Е.С.
Изв. вузов. Химия и хим. технол., Vol: 54, No: 1 , published: 26 May 2011
Предорганизация диарилиденацетонильных краунофанов в монокристаллах к фотохимическим превращениям
И. Г. Овчинникова, Д.К. Никулов, Е.В. Барташевич и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Строение диэтил (полифторбензоил) малонатов и их термическая внутримолекулярная циклизация
Д. Н. Бажин, Е.В. Щегольков, Ю.С. Кудякова и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Исследование структуры рацемата и (S) -энантиомера 3-метил-7, 8-дифтор-2, 3-дигидро-4H-[1, 4]бензоксазина
П. А. Слепухин, Д.А. Груздев, Е.Н. Чулаков и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra
Valentin Paul Nicu, Mojgan Heshmat and Evert Jan Baerends
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
3D-Координационные полимеры с ванадильными фрагментами и ионами щелочноземельных металлов
Е. С. Бажина, М.Ф. Никифорова, Г.Г. Александров и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Новый потенциально тридентатный амидинатный лиганд {o-MeOC6H4NC (Ph) N (SiMe3)- .  Синтез и молекулярная структура амидинатных комплексов лития [{o-MeOC6H4NC (Ph) N (SiMe3)} Li2  и иттрия [{o-MeOC6H4NC (Ph) N (SiMe3) }YCl2 (THF)2]2
В. Ю. Радьков, Г.Г. Скворцов, Г.К. Фукин и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Гетероспиновые комплексы на основе семихинолята кобальта с нитроксильными радикалами
Е. Ю. Фурсова, О.В.Кузнецова, Е.В. Третьяков
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Бис (1, 1, 1, 3, 5, 5, 5-гептафтор-4-иминопент-2-ен-2-аминато) медь (II) - новая металлсодержащая матрица в дизайне гетероспиновых систем
С. В. Фокин, В.И. Овчаренко, Г.В. Романенко и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Трехъядерные бета-нафтоатные комплексы цинка: синтез и особенности строения
А. Е. Гольдберг, М.А. Кискин, А.А. Сидоров, И.Л. Еременко
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Биядерный нафтоатный комплекс цинка с 1, 10-фенантролином: синтез, строение и фотолюминесцентные свойства
А. Е. Гольдберг, М.А. Кискин, С.А. Козюхин
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Efficient and robust strong-field control of population transfer in sensitizer dyes with designed femtosecond laser pulses
Johannes Schneider, Matthias Wollenhaupt, Andreas Winzenburg, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Laser-induced alignment and anti-alignment of rotationally excited molecules
Nina Owschimikow, Burkhard Schmidt, Nikolaus Schwentner
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Conformational transitions of glycine induced by vibrational excitation of the O–H stretch
Michaela Shmilovits-Ofir, Yifat Miller, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Исследование механизма образования 3-нитро-4-R-фуроксанов путем нитрозирования дикалиевых солей 1-гидроксимино-2, 2-динитро-1-R-этанов
И. В. Овчинников, Ю.А. Стреленко, Н.А. Попов и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Реакции 2-арилгидразоноацетамидоксимов с ортоэфирами
Н. П. Бельская, А.В. Кокшаров, С.Г. Лесогорова и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Синтез, кристаллическая структура и свойства 5- (гет) арил-3-циано-1-этил-2 (1Н) –пиразинонов
Е. В. Вербицкий, М.В. Березин, П.А. Слепухин и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Особенности гетероциклизации халконо-подандов с 3-амино-1, 2, 4-триазолом
И. Г. Овчинникова, М.С. Валова, Е.Г. Маточкина и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
Visualizing hydrogen atoms migrating in acetylene dication by time-resolved three-body and four-body Coulomb explosion imaging
Akitaka Matsuda, Mizuho Fushitani, Eiji J. Takahashi, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects
Hiromi Nakai, Masaki Okoshi, Teruo Atsumi, Yasuaki Kikuchi and Kin-ya Akiba
Bull. Chem. Soc. Jpn., Vol: 84, No: 5 , published: 19 May 2011
Thermochromism and Magnetic Susceptibility of Copper(II) Anthracene-9-carboxylate
Manabu Kyuzou, Akihiro Maeda, Moritaka Wada, Syunya Watanabe, Tohru Takei, Tetsushi Ohmura, Yoshikazu Kowaguchi, Wasuke Mori and Jiro Tanaka
Bull. Chem. Soc. Jpn., Vol: 84, No: 5 , published: 19 May 2011
Direct Observation of Different Reaction Pathways by X-rays in the Photoisomerization of Cobaloxime Complexes with Diphenylboron Bridging
Akira Hirano, Akiko Sekine, Hidehiro Uekusa and Yuji Ohashi
Bull. Chem. Soc. Jpn., Vol: 84, No: 5 , published: 19 May 2011
Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT
Stewart F. Parker, Stephen M. Bennington, Jon W. Taylor, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Joint photoelectron and theoretical study of (RhmCon) (m = 1–5, n = 1–2) cluster anions and their neutral counterparts
Haopeng Wang, Yeon Jae Ko, Lius G. García, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
1H and 19F ultra-fast MAS double-quantum single-quantum NMR correlation experiments using three-spin terms of the dipolar
Michaël Deschamps, Franck Fayon, Sylvian Cadars, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Methanol in its own gravy. A PCM study for simulation of vibrational spectra
Ferenc Billes, Ildikó Mohammed-Ziegler, Hans Mikosch
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Conformational reduction of DOPA in the gas phase studied by laser desorption supersonic jet laser spectroscopy
Shun-ichi Ishiuchi, Haruhiko Mitsuda, Toshiro Asakawa, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species
Peter Botschwina, Rainer Oswald, Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces
Stefan Knippenberg, Maksim Kunitski, Andreas Dreuw
Z. phys. Chem., Vol: 225, No: 5 , published: 06 May 2011
Confined ultrafast torsional dynamics of Thioflavin-T in a nanocavity
Prabhat K. Singh, Manoj Kumbhakar, Haridas Pal, Sukhendu Nath
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond
Marcus Böckmann, Dominik Marx, Christine Peter, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 17 , published: 06 May 2011
Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage
Deepthi Jose, Ayan Datta
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach
Sudip Chattopadhyay, Rajat K. Chaudhuri, Karl F. Freed
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Multiple hydrogen-bonding interactions between macrocyclic triurea and F, Cl, Br, I and NO3: a theoretical investigation
Yishan Chen, Xulin Pan, He Yan, Ninghua Tan
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
The predicted spectrum of the hypermetallic molecule MgOMg
B. Ostojić, P. R. Bunker, P. Schwerdtfeger, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Next generation techniques in the high resolution spectroscopy of biologically relevant molecules
Justin L. Neill, Kevin O. Douglass, Brooks H. Pate, David W. Pratt
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections
Sergiy Bubin, Monika Stanke, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 29 April 2011
Photochemistry of coronene with water at 10 K: first tentative identification by infrared spectroscopy of oxygen containing coronene products
Zohra Guennoun, Christian Aupetit, Joëlle Mascetti
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Fluorescence excitation and excited state intramolecular proton transfer of jet-cooled naphthol derivatives: Part 1. 1-hydroxy-2-naphthaldehyde
Annemarie McCarthy, Albert A. Ruth
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Isomerization of spirobenzopyrans bearing electron-donating and electron-withdrawing groups in acidic aqueous solutions
Taku Satoh, Kimio Sumaru, Toshiyuki Takagi, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112
Jules Tshishimbi Muya, G. Gopakumar, Minh Tho Nguyen, Arnout Ceulemans
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 28 April 2011
Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) Complexes
Pan-Pan Zhou, Wen-Yuan Qiu, Shubin Liu, Neng-Zhi Jin
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 28 April 2011
Изучение механизмов антиоксидантного действия 2, 3, 5, 6, 8-пентагидрокси-7-этил-1, 4-нафтохинона (эхинохрома А) с использованием теории функционала плотности
Д. В. Бердышев, В. П. Глазунов
Изв. РАН. Сер. хим., Vol: 2011, No: 4 , published: 20 April 2011
Дизайн низкомолекулярных ингибиторов тромбина на основе цис-5-фенилпролинового молекулярного каркаса
К. В. Кудрявцев, Д.А. Шульга, В.И.Чупахин и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 4 , published: 20 April 2011
Синтез новых фторсодержащих пиразоло[3, 4-b]пиридинонов как перспективных предшественников лекарственных средств
А. С. Голубев, Г.С. Старостин, К.С. Чунихин и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 4 , published: 20 April 2011
З-Метил-4-метоксигониоталамин из факультативных морских грибов рода Penicillium
О. Ф Сметанина, А.Н. Юрченко, А.И. Калиновский и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 4 , published: 20 April 2011
Синтез производных N- (фосфонометил) глицина и исследование их иммунотропной активности
М. В. Шевчук, Л.А. Метелица, Л.Л. Чарочкина и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 4 , published: 20 April 2011
Новый позиционный изомер комплекса [Ag2(Ph3P)4B10H10]: координация клозо-декаборатного аниона ребрами 1–2, 5–8(3–7)
Авдеева В.В., Полякова И.Н., Гоева Л.В., Малинина Е.А., Кузнецов Н.Т.
Докл. АН(Россия), Vol: 437, No: 3 , published: 20 April 2011
Variational calculations of the HT+ rovibrational energies
A. K. Bekbaev, V. I. Korobov, and M. Dineykhan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 4 , published: 19 April 2011
Изомеры некоторых виниловых и аллиловых соединений
Зайцева В. В., Тюрина Т.Г., Штонда А.В., Зайцев С.Ю.
Ж. общ. химии, Vol: 81, No: 4 , published: 15 April 2011
Многокомплексный синтез 2-алки (арил) тио-6-амино-3, 5-дициано-1, 4-дигидропиридин-4-спироциклоалканов. Молекулярная и кристаллическая структура 6-амино-2- (2-метилбензилтио) -3, 5-дициано-1, 4-дигидропиридин-4-спироциклопентана
В. Д. Дяченко, В. Н. Нестеров, И. В. Дяченко
Ж. общ. химии, Vol: 81, No: 4 , published: 15 April 2011
Синтез и свойства O, O-диалкил[1-гидрокси-3- (диалкиламино) -2, 2-диметилпропил]фосфонатов
Газизов М.Б., Зверев В.В., Хайруллин Р.А., и др.
Ж. общ. химии, Vol: 81, No: 4 , published: 15 April 2011
Первый гетеровалентный комплекс меди с 2,2'-бипиридилом и клозо-декаборатным анионом B10H2-10
В. В. Авдеева, А. Э. Дзиова, И. Н. Полякова, Л. В. Гоева, Е. А. Малинина, Н. Т. Кузнецов
Докл. РАН, Vol: 437, No: 4 , published: 13 April 2011
Design and Synthesis of Fluorescent Probe for Polyhistidine Tag Using Macrocyclic Nickel(II) Complex and Fluorescein Conjugate
Masayasu Taki, Fumiyoshi Asahi, Tasuku Hirayama and Yukio Yamamoto
Bull. Chem. Soc. Jpn., Vol: 84, No: 4 , published: 13 April 2011
Temperature Dependence of Structure and Dynamic Properties of Oleic Acid γ and α Phases Studied by FTIR Spectroscopy
Fuwei Pi, Fumitoshi Kaneko, Hideyuki Shinzawa, Masao Suzuki, Makio Iwahashi and Yukihiro Ozaki
Bull. Chem. Soc. Jpn., Vol: 84, No: 4 , published: 13 April 2011
Energy Transfer and transcis Isomerization in Dendrimer Aggregates
Yousuke Miura, Atsuya Momotake, Tomoo Sato, Yoko Kanna, Masaya Moriyama, Yoshinobu Nishimura and Tatsuo Arai
Bull. Chem. Soc. Jpn., Vol: 84, No: 4 , published: 13 April 2011
High-resolution F T spectrum of A2 Пr –X2+ band system of MgCl
M. D. Saksena, M. N. Deo, Sunanda K., et al.
Indian J. Phys., Vol: 85, No: 3 , published: 22 March 2011
Surface-enhanced Raman scattering and DFT theoretical studies on the adsorption behavior of plumbagin on silver nanoparticles
D. Sajan, Thomas Kuruvilla, K P Laladhas, et al.
Indian J. Phys., Vol: 85, No: 3 , published: 22 March 2011
Спиропираны и спирооксазины
А. В. Чернышев, И.В. Дороган, Н.А.Волошин, А.В. Метелица, В.И. Минкин
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Синтез азакраун-эфиров и бензокриптандов с помощью макроциклизации подандов при высокой концентрации реагентов
М. С. Ощепков, В.П. Перевалов, Л.Г. Кузьмина, А.В. Анисимов, О.А. Федорова
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Синтез N-незамещенных 2-арилпиразоло[1, 5-а]бензимидазолов из 1-бензилиденамино-2-метилбензимидазола и роль в нем процессов ацилотропной и ацилотропно-прототропной изомеризации
Т. А. Кузьменко, Л. Н. Диваева, А. С. Морковник
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Исследование (1, 10-фенантролин) -бис (3, 6-ди-трет- бутил-о-бензосемихинолята) кобальта методами РСА, ИК-спектроскопии, ЭПР, магнетохимии и точной калориметрии
М. П. Бубнов, Н.А. Скородумова, А.С. Богомяков и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Генерация ионов оксодиазония
М. С. Кленов, М.О. Ратников, А.М. Чураков и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Изучение методом спектроскопии ЭПР структурных характеристик и внутримолекулярных движений свободного радикала трис (3, 5-ди-трет-бутил-4-гидроксибензил) амина в толуоле
И. Р. Низамеев, В. И. Морозов, М. К. Кадиров
Изв. РАН. Сер. хим., Vol: 2011, No: 3 , published: 20 March 2011
Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study
Zierkiewicz Wiktor, Wieczorek Robert, Hobza Pavel, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 11 , published: 18 March 2011
3-трифторацетамидобензоилтрифторацетон и комплексы европия на его основе
Семенов В.В., Золотарева Н.В., Домрачев Г.А.
Докл. РАН, Vol: 439, No: 3 , published: 18 March 2011
Exploring dynamical electron theory beyond the Born–Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field
Takatsuka Kazuo, Yonehara Takehiro
Phys. Chem. Chem. Phys., Vol: 13, No: 11 , published: 18 March 2011
Synthesis, Structure, and Proton-Transfer Reactions of Brønsted Acidic Pyridylpyrazole Complexes of Ruthenium
Yohei Kashiwame, Megumi Watanabe, Kenjirou Araki, Shigeki Kuwata and Takao Ikariya
Bull. Chem. Soc. Jpn., Vol: 84, No: 3 , published: 15 March 2011
Synthesis, Characterization, and Chiral Assembly Structure of a Self-Complementary Iron(III) Complex, [FeIII(H2L5-Me)(HL5-Me)](ClO4)2·EtOH (H2L5-Me: N-[(5-Methylimidazol-4-yl)methylidene]histamine)
Hiroaki Hagiwara, Koshiro Nishi, Naohide Matsumoto, Yukinari Sunatsuki, Masaaki Kojima and Seiichiro Iijima
Bull. Chem. Soc. Jpn., Vol: 84, No: 3 , published: 15 March 2011
Controlling the sense of molecular rotation: Classical versus quantum analysis
Yuri Khodorkovsky, Kenta Kitano, Hirokazu Hasegawa, Yasuhiro Ohshima, and Ilya Sh. Averbukh
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 28 February 2011
Redistribution of vibrational population in a molecular ion with nonresonant strong-field laser pulses
W. A. Bryan, C. R. Calvert, R. B. King, G. R. A. J. Nemeth, J. D. Alexander, J. B. Greenwood, C. A. Froud, I. C. E. Turcu, E. Springate, W. R. Newell, and I. D. Williams
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 28 February 2011
Structural stability and electronic properties of Au5Hn (n=1–10) clusters
Xiang-jun Kuang, Xin-qiang Wang, Gao-bin Liu
Indian J. Phys., Vol: 85, No: 2 , published: 24 February 2011
Computational studies of vibrational spectra and molecular properties of 6-methyluracil using HF, DFT and MP2 methods
Tabish Rasheed, Shabbir Ahmad
Indian J. Phys., Vol: 85, No: 2 , published: 24 February 2011
Квантово- химическое исследование методом функционала плотности внутри- и межкольцевых гаптотропных перегруппировок в никелевых комплексах нафталина и антрацена
Опруненко Ю.Ф., Глориозов И.П.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Синтез α-гидразинофосфатов из гидразонов на основе L-аминокислот и L-глутатиона
Матвеева Е.Д., Колесникова И.Н., Зефиров Н.С.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Синтез пиридинсодержащих α-гидразинофосфатов двухкомпонентным каталитическим методом
Матвеева Е.Д., Подругина Т.А., Колесникова И.Н., et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Фталоцианиновые комплексы европия (III) с 8-оксихинолином
Максимова К.Н., Базякина Н.Л., Суворова О.Н., et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Синтез изомерных 1,3- и 1,4-бис[(4)-нитрофуроксан-4(3)-ил]нитробензолов нитрованием соответствующих изомерных 1,3- и 1,4-бис[3(4)-нитрофуроксан-4(3)-ил]бензолов
Финогенов А.О., Епишина М.А., Овчинников И.В., et al.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Electronic structure calculations of low-lying electronic states of O3
Huixian Han, Bingbing Suo, Daiqian Xie et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Infrared spectra of protonated neurotransmitters: dopamine
Anita Lagutschenkov, Judith Langer, Giel Berden et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Coherent control of the vibrational state population in a nonpolar molecule
A. Picón, J. Biegert, A. Jaron-Becker, and A. Becker
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 15 February 2011
Inelastic Neutron Scattering (INS) Study of Low Frequency Vibrations and Hydrogen Bonding of (E)-2-Hydroxyimino-2-Cyanoacetic Acid Ethyl Ester
Malgorzata Rachwalska, I. Natkaniec, K. Holderna-Natkaniec, et al.
Z. phys. Chem., Vol: 225, No: 2 , published: 14 February 2011
Строение N,N-диметиламида 2-метил-3-(трихлоргермил)пропионовой кислоты и природа координационной связи GeO в ней по результатам расчетов abinitio
Фешин В.П., Фешина Е.В.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
Cинтез и строение алкил-α-ариламино-ß -бром-ß-нитроакрилатов - новых функционализированных представителей ß-нитроенаминов
Берестовицкая В.М., Макаренко С.В., Коваленко К.С., Литвинов И.А., Криволапов Д.Б., Шевченко А.Д.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
Синтез, кристаллическая и молекулярная структура биядерного комплекса палладия (II) с цистеином
Еремин А.В., Ваулина Д.Д., Степанова М.А., Антонов В.Г., Беляев А.Н., Симанова С.А.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
Направленный синтез третичных фосфинхалькогенидов с пиридиновыми и гидроксильными функциями
Иванова Н.И., Волков П.А., Гусарова Н.К., Ларина Л.И., Трофимов Б.А.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
Фторсодержащие 2-бензоилциклогексан-1,3-дионы и их винилоговые хлорангидриды в реакциях с первичными и вторичными аминами
Хлебникова Т.С., Исакова В.Г., Лахвич Ф.А.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
Гетероциклические кетоны в реакции Пфитцингера
Москаленко А.И., Боева А.В., Боев В.И.
Ж. общ. химии, Vol: 81, No: 2 , published: 10 February 2011
A B3LYP Study on Repair of Guanyl and 8-Oxoguanyl Radical by Simultaneous Proton- and Electron-Transfer Reaction
Mami Yamamura, Tomoya Ichino and Yasunori Yoshioka
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Enhanced Near-Infrared Luminescence of Yb(III) Complexes with Phosphine Oxide and Hexafluoroacetylacetonate Ligands
Shin-ichiro Kishimoto, Tetsuya Nakagawa, Tsuyoshi Kawai et al.
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Transition-Metal-Catalyzed Cyanochalcogenation of Alkynes with Chalcogenocyanates
Toshiya Ozaki, Akihiro Nomoto, Ikuyo Kamiya, et al.
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Synthesis and Characterization of 3d Metal Complexes Based on 1-(4-Nitrophenyl)imidazole
Ashish Kumar Singh, Mahendra Yadav and Daya Shankar Pandey
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
A Two-Dimensional Zinc(II)–Schiff Base Coordination Polymer Formed by Six-Membered Metallacyclic Repeating Motif: Structural Aspects, Thermal and Photophysical Properties
Dipali Sadhukhan, Aurkie Ray, Georgina Rosair, Loïc Charbonnière and Samiran Mitra
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Structures and Luminescence Properties of Cyclometalated Dinuclear Platinum(II) Complexes Bridged by Pyridinethiolate Ions
Rie Aoki, Atsushi Kobayashi, Ho-Chol Chang and Masako Kato
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Raman Spectra of Liquid β-Phenylethylamine and Density Functional Theory Calculations
Xie Min, Hu Yongjun, Gu Huaiminuaimin
Chin. J. Lasers=Zhongguo jiguang, Vol: 2011, No: 2 , published: 05 February 2011
Theoretical study of hypervalent bonds in 1,6-diasa-1,6-dihydro-and 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position(X=14-16 group atoms
Atsumi T./Abe T./Akiba K./Nakai H.
Bull. Chem. Soc. Jpn., Vol: 83, No: 8 , published: 04 February 2011
Anomeric effect in N-azidomethylpyrrolidine: gas-phase electron diffraction and theoretical study
Olga V. Dorofeeva, Alexander V. Mitin, Ekaterina P. Altova, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
Dissociative electron attachment to NO probed by velocity map imaging
Dhananjay Nandi, Vaibhav S. Prabhudesai, B. M. Nestmann, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
Theoretical analysis based on X–H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X–H ···π complexes
Oscar Donoso-Tauda, Pablo Jaque, Juan C. Santos
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
Spectroscopic identification of carbon dioxide clusters: (CO2)6  to (CO2)13
J. Norooz Oliaee, M. Dehghany, N. Moazzen-Ahmadi et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
Magnetostructural Property of a Twisted Bis(μ-hydroxo) Dicopper(II) Core and Its Relevance to Formation of an Active Dioxygen Intermediate
Yasuhiro Funahashi, Tomoaki Toyama, Kotaro Yoshii, et al.
Jpn. J. Appl. Phys., Part 2, Vol: 50, No: 1S1 , published: 19 January 2011
Visible Light-Induced Catalytic Oxidation Using Zeolite Encapsulating Two Distinct Metal Complexes
Tomohiko Inomata, Yoshimasa Nagai, Nayumi Ohata, et al.
Jpn. J. Appl. Phys., Part 2, Vol: 50, No: 1S1 , published: 19 January 2011
Nitrile Hydration by Co(III) Complex with Oxygenated S Atoms Inserted into Mesoporous Silica
Tomohiro Ozawa, Tomonori Shibayama, Takuma Yano, et al.
Jpn. J. Appl. Phys., Part 2, Vol: 50, No: 1S1 , published: 19 January 2011
Unique μ-Arene-dimolybdenum Complexes with a Mo–Mo Multiple Bond
Takahiko Ogawa, Yuji Kajita, Hideki Masuda
Jpn. J. Appl. Phys., Part 2, Vol: 50, No: 1S1 , published: 19 January 2011
Synthesis of a Doubly Strapped Light-Harvesting Porphyrin Bearing Energy Donor Molecules Hanging on to the Straps: An Attempt toward Macroscopic Control over Molecular Conformation that Affects the Efficiency of Fluorescence Resonance Energy Transfer
Soichiro Ogi, Kazunori Sugiyasu, Masayuki Takeuchi
Bull. Chem. Soc. Jpn., Vol: 84, No: 1 , published: 15 January 2011
1-аза-1,3-енины в синтезе замещенных 4/7-[1,3]тиазино[3,2-а]бензимидазол-4-олов
Карпов М.В., Еремин А.В., Фишер А.И., Беляев А.Н., Стадничук М.Д.
Ж. общ. химии, Vol: 81, No: 1 , published: 13 January 2011
Комплексообразование 1,4-диокса-7,10-дитиациклододекан-8-карбонитрила с ионами переходных и тяжелых металлов
Кузьмина Л.Г., Рахманов Э.В., Бобылева А.А., Федорова О.А.
Ж. общ. химии, Vol: 81, No: 1 , published: 13 January 2011
Реакции индолов с 2- и 4-гидроксибензиловыми спиртами
Осянин В.А., Сидорина Н.Е., Климочкин Ю.Н.
Ж. общ. химии, Vol: 81, No: 1 , published: 13 January 2011
Empty level structure of boryl-substituted pentacyclic heteroaromatics
Alberto Modell, Derek Jones
Phys. Chem. Chem. Phys., Vol: 13, No: 1 , published: 07 January 2011
Hyperfine-resolved 3.4-μm spectroscopy of CH3I with a widely tunable difference frequency generation source and a cavity-enhanced cell: A case study of a local Coriolis interaction between the v1=1 and (v2,v6l)=(1,22) states
Sho Okubo, Hirotaka Nakayama, and Hiroyuki Sasada
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 1 , published: 07 January 2011
Роль таутометрии и поворотной изомерии во взаимодействии альфа-гидроксиантрахинонов с борной кислотой
В. Я. Файн, Б. Е. Зайцев, М. А. Рябов
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Новые енаминовые лиганды на основе этил-3-оксо-3-полифторалкил-2-этоксиметилиден-пропионатов и о-фенилендиамина
Кудякова Ю.С./Горяева М.В./Бургарт Я.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 8 , published: 28 December 2010
Строение 3-трихлоргермилпропионамида и природа координационной связи Ge ← O в нем по результатам расчетов ab initio
В. П. Фешин, Е. В. Фешина
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Конформационный анализ 1, 3, 2-диоксатиана и его оксидов
В. В. Кузнецов
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Арилсодержащие азамакроциклические комплексы никеля(II) и меди(II): синтез, свойства и кристалилческое строение
Цымбал Л.В./Андрийчук И.Л./Лампека Я.Д./Притцков Г.
Изв. РАН. Сер. хим., Vol: 2010, No: 8 , published: 28 December 2010
Влияние электронных и геометрических факторов макроцикла перекрытых порфиринатов цинка на их окислительно-восстановительные свойства в реакции с органическими пероксидами
О. Р. Симонова, С. А. Зданович, С. В. Зайцева
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
1'-фталазинилгидразон 2-ацетилбензимидазола и его комплексы с переходными металлами
Попов Л. Д., Левченков С.И., Щербаков И.Н. et al
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Расширение диазиридинового цикла в 6-арил-1,5-диазабицикло_(3.1.0_)гексанах при взаимодействии с активированными олефинами в ионных жидкостях
Сыроешкина Ю.С./Ферштат Л.Л./Качала В.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 8 , published: 28 December 2010
Сульфенил (селенил) галогениды ацетилацетоната дифторида бора
И. В. Свистунова, Н. П. Шапкин, М. Ю. Зязева
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Синтез и свойства аминопроизводных пентанов
А. Г. Талыбов, Мамедбейли Э.Г., Аббасов В.М. et al.
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Данные одно- и двумерной спектроскопии ЯМР по изучению структуры и характера ассоциаций гиперразветвленного полиэфира полиола BOLTORN H20-OH
Каратаева Ф. Х., Резепова В.М., Юльметов А.Р et al.
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Preparation and structures of lanthanoid germanides, PrGe[3.36], NdGe[3.25], and TmGe[3] with double square Gemesh structures
Fukuoka H./Yoshikawa M./Baba K./Yamanaka S.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Preparation, structures, and physical properties of tetrakis(alkylthio)tetraselenafulvalene (TTC[n]-TSeF, n=1_-15)
Saito G./Yoshida Y./Murofushi H./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Linearly aligned metal clusters: versatile reactivity and bonding nature of tetrametal M_-Mo_-Mo_-M complexes (M=Pt, Pd, Ir, and Rh) supported by 6-diphenylphosphino-2-pyridonato ligand
Mashima K.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Sytnhesis, crystal spectures, and magnetic properties of dinuclear and hexanuclear copper(II) complexes with cyclam-based macrocyclic ligands having four schiff-base pendant arms
Wada S./Saka K./Yoshioka D./Mikuriya M.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Crystal structures of two vancomycin complexes with phosphate and N-acetyl-D-ala. Structural comparison between low-affinity and high-affinity ligand complexes of vancomycin
Kikuchi T./Karki S./Fujisawa I./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Structural and spectroscopic characterstics of a proton-conductive ionic liquid diethymethylammonium trifluoromethanesulfonate _(demal_)_(TfOH_)
Mori K./Hashimoto S./Yuzuri T./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 4 , published: 16 December 2010
Role of the succinate skeleton in the disorder-order transition of AOT and its analogous molecules: detection by infrared absorption spectra of the configurations arising from the difference in torsion angles of the succinate skeleton
Okabayashi H.-F./Izawa K.-I./Sumiya A./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 6 , published: 16 December 2010
Ionicity Phase Diagram of Trifluoromethyl-TCNQ (CF3TCNQ) Charge-Transfer Solids
Gunzi Saito, Hideo Ikegami, Yukihiro Yoshida et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2 (L = H2O, Free): Broken Symmetry Approach
Yusuke Kataoka, Yasutaka Kitagawa, Toru Saito et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Pyrazolato- and 3,5-Dimethylpyrazolato-Bridged Dinuclear Platinum(II), Palladium(II), and Their Mixed-Metal Complexes of 2,2′-Bipyrimidine. Syntheses, Structures, and Luminescent Properties
Keisuke Umakoshi, Kazutoyo Kimura, Yong Hun Kim et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Cyclic and Linear Structures Constructed by Ionic Bonds between Alkali Ion and Pinwheel Pentanuclear [GdIII(CuIIL)4] Core of M[GdIII(CuIIL)4] (M+ = Na+, K+, and Cs+; H3L = N-(4-Methyl-6-oxo-3-azahept-4-enyl)oxamic Acid)
Yuji Maruno, Kazuya Yabe, Hiroaki Hagiwara et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Crystal Structures and Substitution Reactions of trans(O,S)-[Ru(bpy)Cl(dmso-S)2(OH2)]+ and Three Derivative Complexes, trans(L,S)-[Ru(bpy)Cl(dmso-S)2(L)]+ (bpy: 2,2′-Bipyridine, dmso: Dimethyl Sulfoxide, L = dmso-O, MeOH, or MeCN)
Mari Toyama, Shinobu Iwamatsu, Ken-ichi Inoue et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Uranyl(VI)–Acetylacetonate Coordination Compounds with Various N-Heterocyclic Ligands
Takeshi Kawasaki, Tatsuru Nishimura, Takafumi Kitazawa
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Vibrational Spectroscopic Analysis of Self-Aggregates of Synthetic Zinc and Cadmium 131-18O-Labeled Bacteriochlorophyll-d Analogs
Hitoshi Tamiaki, Hidetada Morishita
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
The quest for the hydroxyl-peroxy radical
Smith Ian W.M./Le Picard Sebastien D./Tizniti Meryem/et al.
Z. phys. Chem., Vol: 224, No: 7-8 , published: 10 December 2010
Electronic state dependence of the ion–molecule reaction CH3CN+ + CH3CN → CH4CN+ + CH2CN: threshold electron–secondary ion coincidence (TESICO) and direct ab initio molecular dynamics study
Hiroto Tachikawa, Takahiro Fukuzumi, Kazushige Inaoka et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 47 , published: 10 December 2010
Carbazole endcapped heterofluorenes as host materials: theoretical study of their structural, electronic, and optical properties
Jun Yin, Sheng-Lan Zhang, Run-Feng Chen
Phys. Chem. Chem. Phys., Vol: 12, No: 47 , published: 10 December 2010
Особенности реакции эпоксидирования этилена пероксиуксусной кислотой
Филимонова Н.Б./Воробьев А.В./Боженко К.В./и др.
Хим. физ., Vol: 29, No: 6 , published: 10 December 2010
Symmetry breaking in the cyclic C3C2H radical
Benjamin Mintz, T. Daniel Crawford
Phys. Chem. Chem. Phys., Vol: 12, No: 47 , published: 10 December 2010
Структура бифуркаций периодических орбит и полуклассическое квантование классически стохастических молекулярных систем. Приложение к изомеризующейся молекуле LiNC_-LiCN
Зембеков А.А.
Хим. физ., Vol: 29, No: 5 , published: 10 December 2010
Структура комплексных бромидов, кристаллизующихся в системах MBr[2]_-NEt[4]Br_-H[2]O (M=Cd, Cu, Co) при 25_0C
Старова Г.Л./Скрипкин М.Ю./Гусев И.М.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Новые гетеросилоканы _- 1,1-дифтор- и 1-фенил-1-фтор-2,8-диокса-5-халькогеносилоканы
Воронков М.Г./Трофимова О.М./Гребнева Е.А./и др.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Изомеризация силилевых и гермилиевых ионов в системах C[4]H[11]M{+} (M=Si, Ge)
Игнатьев И.С./Вражнов Д.В./Кочина Т.А.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Синтез и исследование молекулярной структуры некоторых 8_a-аналогов стероидных эстрогенов
Морозкина С.Н./Абусалимов Ш.Н./Старова Г.Л./и др.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Синтез, структура и антиоксилительная активность серосодержащего тетракисфенола
Нугуманова Г.Н./Барсукова Т.А./Бухаров С.В./и др.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Фотохимическое замещение бензола в тетраметилциклопентадиенильном комплексе железа [(<η-C5Me4H)Fe(η-C6H6)]+
Логинов Д.А./Барави И.Д./Артюшин О.И./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 7 , published: 03 December 2010
Квантовохимическое исследование транс-влияния в линейных комплексах золота(I)
Соколов А.Ю./Сизова О.В.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Спектроскопические характеристики координированных к катиону Mg{2+} молекул ДМСО и структура комплексов _(Mg(ДМСО)[i](CH[3]CN)[6_-i]_){2+} по данным квантовохимического расчета и ИК спектров растворов Mg(ClO[4])[2]_-ДМСО_-CH[3]CN
Боярская И.А./Акопян С.Х.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Синтез 1-моно- и 1,2-бисацилпиразолидинов и 1-фрилсульфонилпиразолинов
Петухов В.Ю./Масленников В.А./Кузнецов В.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 7 , published: 03 December 2010
Взаимодействие 1-арилметилденпиразолидин-1-азометилниминов с арилкетенами
Сыроешкина Ю.С./Петухова В.Ю./Качала В.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 7 , published: 03 December 2010
2-Арил-5-арилсульфанил-1,3-оксазол-4-карбоновые кислоты и их производные
Пильо С.Г./Пропокопенко В.М./Броварец В.С./Драч Б.С.
Ж. общ. химии, Vol: 80, No: 7 , published: 03 December 2010
Determination of interatomic distances and angles of molequles and compexes

Acta crystallogr. C, Vol: 66, No: 11 , published: 30 November 2010
Hyperfine, rotational, and vibrational structure of the a3Σu+ state of 87Rb2
C. Strauss, T. Takekoshi, F. Lang, K. Winkler, R. Grimm, J. Hecker Denschlag, and E. Tiemann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 19 November 2010
Vibrational properties of the trinuclear spin crossover complex [Fe3(4-(2′-hydroxy-ethyl)-1,2,4-triazole)6(H2O)6](CF3SO3)6: a nuclear inelastic scattering, IR, Raman and DFT study
Juliusz A. Wolny, Sergej Rackwitz, Klaus Achterhold et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 44 , published: 19 November 2010
Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory
Julien Guthmuller, Leticia González
Phys. Chem. Chem. Phys., Vol: 12, No: 44 , published: 19 November 2010
Application of Water-Soluble Titanium Complexes as Precursors for Synthesis of Titanium-Containing Oxides via Aqueous Solution Processes
Masato Kakihana, Makoto Kobayashi, Koji Tomita et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 11 , published: 15 November 2010
Internal dynamics in complexes of water with organic molecules. Details of the internal motions in tert-butyalcohol-water
Evangelisti Luca, Caminati Walther
Phys. Chem. Chem. Phys., Vol: 12, No: 43 , published: 12 November 2010
The structure of Au6Y+ in the gas phase
Ling Lin, Pieterjan Claes, Tibor Höltzl et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Hydrogen bonding and structure of uracil–water and thymine–water complexes
Juan Carlos López, José Luis Alonso, Isabel Peña et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Characterization of C–Hπ interactions in the structure of the CHClF2–HCCH weakly bound complex
John M. Sexton, Ashley A. Elliott, Amanda L. Steber et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH2BrI+
Jesús González-Vázquez, Leticia González, Sarah R. Nichols et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
REMPI spectroscopy and predissociation of the C' 1B1(v = 0) rotational levels of H2O, HOD and D2O
C.-H. Yang, G. Sarma, J. J. ter Meulen et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Gas-phase isolation of diethyl guanosine 5′-monophosphate and its conformational assignment
Hiroya Asami, Masaki Tsukamoto, Yoshihiro Hayakawa et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic C–H stretching
Bart Michielsen, Johan J. J. Dom, Benjamin J. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Double-resonance spectroscopy of the jet-cooled free base and Cu(II) complex of protoporphyrin IX
Joseph M. Beames, Andrew J. Hudson, Timothy D. Vaden et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Excited state distortions in a charge transfer state of a donor–acceptor [2]rotaxane
Rachel M. Stephenson, Xianghuai Wang, Ali Coskun et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores
Edith Botek, Philippe d'Antuono, Agnès Jacques et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Conformational and vibrational study of cis-diamminedichloropalladium(II)
Sónia M. Fiuza, Ana M. Amado, Hélio F. Dos Santos et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Measurement of multiple torsional angles from one-dimensional solid-state NMR spectra: application to the conformational analysis of a ligand in its biological receptor site
Rachel Edwards, Jillian Madine, Lee Fielding et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Combining density-functional theory and density-matrix-functional theory
Daniel R. Rohr, Julien Toulouse, and Katarzyna Pernal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 01 November 2010
Pentaatomic planar tetracoordinate carbon molecules [XCAl3q] (X,q) = (B,−2), (C,−1), (N,0)] with C–X multiple bonding
Zhong-hua Cui, Chang-bin Shao, Si-meng Gao et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects
Didier Bégué, Pierre Labéguerie, Daisy Y. Zhang-Negrerie, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Theoretical investigation of the conformation, acidity, basicity and hydrogen bonding ability of halogenated ethers
Wiktor Zierkiewicz, Danuta Michalska, Thérèse Zeegers-Huyskens
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Cationized phenylalanine conformations characterized by IRMPD and computation for singly and doubly charged ions
Robert C. Dunbar, Jeffrey D. Steill, Jos Oomens
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study
Xin Li, Qiong Zhang, Yaoquan Tu, Hans Ågren et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Gas–phase complexes of cyclic and linear polyethers with alkali cations
Paola Hurtado, Ana R. Hortal, Francisco Gámez, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods
Alister J. Page, David J. D. Wilson, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
New basis sets for the evaluation of interaction energies: an ab initio study of the He–He, Ne–Ne, Ar–Ar, He–Ne, He–Ar and Ne–Ar van der Waals complex internuclear potentials and ro-vibrational spectra
Angelika Baranowska, Silvia Bouzón Capelo, Berta Fernández
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
IRMPD spectroscopy of protonated S-nitrosocaptopril, a biologically active, synthetic amino acid
Cecilia Coletti, Nazzareno Re, Debora Scuderi, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Multiple mode coupling in Cy3 molecules by impulsive coherent vibrational spectroscopy using a few-cycle laser pulse
Takahiro Teramoto, Takayoshi Kobayashi
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Quantum-chemical study and FTIR jet spectroscopy of CHCl3–NH3 association in the gas phase
Michael Hippler, Susanne Hesse, Martin A. Suhm
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Is β-homo-proline a pseudo-γ-turn forming element of β-peptides? An IR and VCD spectroscopic study on Ac-β-HPro-NHMe in cryogenic matrices and solutions
Sándor Góbi, Krisztina Knapp, Elemér Vass, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Супертетраэдран _- новая возможная аллотропная форма углерода
Миняев Р.М., Авакян В.Е.
Докл. РАН, Vol: 434, No: 4 , published: 26 October 2010
2,1,3-Benzothiadiazole Dimers: Preparation, Structure, and Transannular Electronic Interactions of syn- and anti-[2.2](4,7)Benzothiadiazolophanes
Motonori Watanabe, Kenta Goto, Mamoru Fujitsuka, et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 10 , published: 24 October 2010
Crystal Structure, Solubility, and Mutarotation of the Rare Monosaccharide D-Psicose
Kazuhiro Fukada, Tomohiko Ishii, Katsushi Tanaka, et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 10 , published: 24 October 2010
Preparation, Crystal Structures, and Spectroscopic and Chemical Properties of 2,4,6-Trifluorophenyl- or 4-(Methoxycarbonyl)phenyl-Substituted (E)-1-(3-Guaiazulenyl)ethylene and (2E,4E)-1-(3-Guaiazulenyl)-1,3-butadiene Derivatives
Shinichi Takekuma, Hiroto Matsuoka, Syoutarou Ogawa, et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 10 , published: 24 October 2010
Resonance Raman Spectra of β-Diketiminatocopper(II) Complexes
Tomoko Miyazaki, Chizu Shimokawa, Toshio Matsushita, et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 10 , published: 24 October 2010
Atomic Radii for Depicting Atoms in a Molecule II: The Effective Atomic Radius and van der Waals Radius from 1H to 54Xe
Hiroshi Tatewaki, Yasuyo Hatano, Takatoshi Naka, et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 10 , published: 24 October 2010
Observation and Analysis of Molecular Vibration Modes in Polylactide at Terahertz Frequencies
Norikazu Fuse/Ryo Sato/Maya Mizuno/et al.
Jpn. J. Appl. Phys., Vol: 49, No: 10R , published: 23 October 2010
Determination of interatomic distances and angles of molequles and compexes

Acta crystallogr. C, Vol: 66, No: 5 , published: 20 October 2010
Determination of interatomic distances and angles of molequles and compexes

Acta crystallogr. C, Vol: 66, No: 6 , published: 20 October 2010
Conformational equilibria in vanillin and ethylvanillin
Emilio J. Cocinero, Alberto Lesarri, Patricia Écija et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 39 , published: 15 October 2010
Analytic calculation of first-order molecular properties at the explicitly-correlated second-order Moller-Plesset level
H~:ofener S./H~:attig C./Klopper W.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
Исследование взаимодействия трихлорида родия с оксиэтилированным каликс-_(4_)резорцином
Гусева Е.В./Касымова Э.М./Егоров Г.В./и др.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties
Yang J./H~:attig C.
Z. phys. Chem., Vol: 224, No: 3-4 , published: 13 October 2010
1'-Фталазинилгидразондиацетилмонооксима и его комплексы с переходными металлами: физико-химическое и теоретическое исследование
Попов Л.Д./Левченков С.И./Щербаков И.Н./и др.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Влияние строения карбоновых кислот на активационные параметры каталитического ацидолиза эпихлоргидрина
Беспалько Ю.Н./Швед Е.Н./Олейник Н.М.
Теор. и эксперим. химия, Vol: 46, No: 3 , published: 13 October 2010
On the interaction of ionic liquid q-butyl-3-methylimidazolium hexafluorophosphate with _b-cyclodextrin in aqueous solutions
Rak Jakub/Ondo Daniel/Takdlecova Marcela/Dohnal Vladimir
Z. phys. Chem., Vol: 224, No: 6 , published: 13 October 2010
Синтез и некоторые свойства N-замещенных пирроло[2,1-c]-1,3-диазациклоалкано[1,2-a]пиразинонов
Мокров Г.В./Лихошерстов А.М./Лезина В.П./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Взаимодействие хирального пирролилфосфина с полиядерными карбонильными комплексами осмия и родия
Пономаренко В.И./Грачева Е.В./Кошевой И.О./и др.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Взаимодействие карбонильных кластеров родия с гетеробидентатными лигандами. Синтез и структурная характеризация кластеров Rh[6](CO)[15]((C[6]H[5])[2]PC[6]H[4]N(CH[3])[2]) и _(Rh[6](CO)[15]((C[6]H[5])[2]PC[6]H[4]NH(CH[3])[2])_)_(GaX[4]_)
Грачева Е.В./Линти Г.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Теоретическое исследование нуклеофильного присоединения аминов к органическим нитрилам
Кузнецов М.Л./Бокач Н.А./Харлампиди Д.Д./и др.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Переаминирование гидроиодида 3-трет-бутил-6-(метилсульфанил)-1,2,3,4-тетрагидро-1,3,5-триазина аминокислотами
Сун Миньянь/Рамш С.М./Фундаменский В.С./и др.
Ж. общ. химии, Vol: 80, No: 3 , published: 13 October 2010
Квантово-химические расчеты геометрии и внутримолекулярных перегруппировок модельного о-семихинонового комплекса никеля(II) с PCP-пинцетным лигандом
Стариков А.Г./Миняев Р.М./Кожанов К.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Взаимодействие 2-хлорбутана с полиядерными биметаллическими комплексами хлоридов алюминия и кобальта: низкотемпературный синтез и строение аддуктов
Шилина М.И./Смирнов В.В./Бахарев Р.В.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Строение и свойства µ2 -S-[бис(фенилтиолато)тетранитрозилдижелеза] в растворах*
Санина Н.А./Емельянова Н.С./Чехлов А.Н./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Синтез, структура и электропроводность солей (BEDT-TTF)[9,9´(12´)-I 2-3,3´-Co(1,2-C2B9H10 )2 ] и (TTF)[9,9´,12,12´-I4 -3,3´-Co(1,2-C2B9H9)2 ]*
Кажева О.Н./Александров Г.Г./Кравченко А.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Синтез, изомерия и каталитические свойства хелатного рутений-медного биметаллакарборана exo-closo-(Ph3P)Cu(µ-Н)Ru[Ph2P(CH2 )4PPh2](η5-2B9H11) в радикальной полимеризации метилметакрилата*
Дьячихин Д.И./Гришин И.Д./Долгушин Ф.М./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Многоядерные соединения CoII, III, содержащие в лигандной оболочке пивалат- и гексафторацетилацетонат-анионы, и их гетероспиновые комплексы с нитроксильными радикалами
Фурсова Е.Ю./Кузнецова О.В./Овчаренко В.И./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Гетероспиновые комплексы фторированных биядерных трикетонатов CuII и MnII с нитроксильными радикалами
Овчаренко В.И./Фокин С.В./Романенко Г.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Влияние природы органических лигандов на характер продуктов термического распада моноядерных пивалатных комплексов CoII и NiII с аминопроизводными пиридина
Фомина И.Г./Доброхотова Ж.В./Александров Г.Г./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Формирование полиядерных архитектур с атомами меди и анионами 1,1-циклогександиуксусной кислоты
Заузолкова Н.В./Никифорова М.Е./Сидоров А.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Нитропроизводные N-алкилбензоаза-15-краун-5-эфиров: синтез, строение и комплексообразование с катионами металлов и аммония
Дмитриева С.Н./Чуракова М.В./Курчавов Н.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Исследование таутомерных превращений N,N-диалкиламидов 4- и 5-бромалкановых кислот
Лозанова А.В./Степанов А.В./Веселовский В.В.
Изв. РАН. Сер. хим., Vol: 2010, No: 6 , published: 13 October 2010
Термохимическое исследование газообразных солей кислородсодержащих кислот. XXVI. Иодаты щелочных металлов
Шугуров С.М./Лопатин С.И.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Рециклизация продуктов присоединения амидинов к замещенным 5-амино-4-циано-,3-оксазолам в новые производные 5,6-диаминопиримидин-4-она
Козаченко А.П./Шаблыкин О.В./Василенко А.Н./и др.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Неожиданное образование пиридо_(2,3-d_)-пиримидиновой системы из простых линейных компонентов
Дяченко В.Д./Ткачева В.П./Дяченко А.Д./Ткачев Р.П.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Квантовохимическое DFT исследование продуктов гидролиза аквокомплексов Fe(II) и Fe(III)
Панина Н.С./Беляев А.Н./Еремин А.В.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Взаимодействие анионов сульфофталеинов с катионными красителями в водном растворе
Шаповалов С.А.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Синтез, строение и фотохимические свойства бензимидазолил-2-гидразонов гетарилальдегидов
Первова И.Г./Мелкозеров С.А./Слепухин П.А./и др.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Взаимодействие N-метилпирролидона с 3-хлорфеноилизоцианатом
Зарипова А.Р./Спиридонова Р.Р./Галибеев С.С./и др.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Tip-enhanced Raman scattering (TERS) and high-resolution bio nano-analysis—a comparison
Tanja Deckert-Gaudig, Volker Deckert
Phys. Chem. Chem. Phys., Vol: 12, No: 38 , published: 08 October 2010
Intermolecular vibrations of (CH[2)2 O–HF and –DF hydrogen bonded complexes investigated by Fourier transform infrared spectroscopy and ab initio calculations
M. Cirtog, P. Asselin, P. Soulard, et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 38 , published: 08 October 2010
Конформационный анализ 2-метил-5-алкил- и 5-арил-1,3,2-диоксаборинанов
Валиахметова О.Ю./Кузнецов В.В.
Ж. общ. химии, Vol: 80, No: 5 , published: 08 October 2010
Determination of interatomic distances and angles of molequles and compexes

Acta crystallogr. C, Vol: 66, No: 10 , published: 04 October 2010
Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study
Frick Robert J./Hofer Thomas S./Pribil Andreas B./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S01A1—S11A2 vibronic transitions of romaldehyde
Lin Chih-Kai/Li Ming-Chung/Yamaki Masahiro/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form
Belova Natalya V./Oberhammer Heinz/Zeng Xiaoqing/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization
Stendardo Emiliano/Pedone Alfonso/Cimino Paola/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
The role of aromatic interactions in the structure and energetics of benzyl ketones
Lima Carlos F.R.A.C./Sousa Carlos A.D./Rodriguez-Borges Jose E./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Determining the structure of α-henyllethyl isocyanide in chlorofrom by VCD spectroscopy and DFT calculations _- simple case or challenge?
Merten Christian/Amkreutz Marc/ Hartwig Andreas
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
The OH stretch vibration of liquid water reveals hydrogen-bond clusters
Garrett-Roe Sean/Hamm Peter
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Enantioselective interaction of carbamoylated quinine and (S)-3,5-dinitrobenzoyl alanine: theoretical and experimental circular dischroism study
Julinek Ondrej/Krupicka Martin/Lindner Wolfgang/Urbanova Marie
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
In situ infrared (FTIR) study of the mechanism of the borohydride oxidation reaction
Concha B. Molina/Chatenet M./Maillard F./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Infrared photodissociation spectroscopy of Co+(NH3)n and Ni+(NH3)n: preference for tetrahedral or square-planar coordination
Imamura Toshitaka/Ohashi Kazuhiko/Sasaki Jun/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Theoretical binding affinities and spectroscopy of complexes formed by cyclobis(paraquat-p-anthrancene) with some pharmaceuticl molecules
Ren Xin/Luo Zhouyag/Du Jinpei/Wu Shi
Ж. физ. химии, Vol: 84, No: 5 , published: 29 September 2010
Зависимость длин связей в молекулах и кристаллах от координационных чисел атомов
Бацанов С.С.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Структурные и термодинамические характеристики ионных ассоциатов в парах над бромидом и иодидом натрия
Погребная Т.П./Погребной А.М./Кудин Л.С.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Структура и спектры 1,3-диоксанов. Микроволновый спектр, структурные параметры и расчеты ab initio 5-метил-1,3-диоксана
Мамлеев А.Х./Гундерова Л.Н./Галеев Р.В./и др.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Characterization and stereochemistry of alkyl 2-chloro-3-formylacrylates: experimental NMR and theoretical DFT studies
Barhoumi-Slimi T.M./Ben Dhia M.T./Nsangopu M./et al.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Структура бицикло_(2.2.0+)гекс-1(4_-ена и его димеров: квантово-химическое исследование
Калниньш К.К./Семенов С.Г.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
_b-Дикетонатный гетеролигандный комплекс тербия и полимерный материал на его основе. Синтез, фото- и электролюминесцентные свойства
Бочкарев Л.Н./Сафронова А.В./Басова Г.В.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Структура цинк-5,15-ди(орто-метоксифенил)октаалкилпорфиринов, и их свойства в реакции с органическими пероксидами в присутствии пиридина
Зайцева С.В./Симонова О.Р./Сойфман О.И.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Theoretical insights into the properties of the XY-YX... M{n+} complexes (X=H, F, Cl; Y=C, Si; M = alkaline and alkaline earth metals)
Ghiasi R.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Геометрическое и электронное строение молекулы N,N'-этиленбис(салицилальдимината)цинка(II), ZnO[2]N[2]C[16]H[14]
Гиричев Г.В./Гиричева Н.И./Твердова Н.В./и др.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Строение комплексов Ni(II), Pd(II) и Cu(II) с 1,2-бис(5,5,5-трифтор-4-оксопент-2-ен-2-амино)бензолом
Чижов Д.Л./Хмара Е.Ф./Слепухин П.А./и др.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Молекулярная и кристаллическая структура стерически искаженного комплекса Pd(II) с 2,9-диметил-1,10-фенантролином _9Pd(2,9-Me[2]-phen)Cl[2]_)
Демидов В.Н./Симанова С.А./Савинова А.И./и др.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Кристаллическая структура новых комплексов арсенитвольфраматов с треугольными сульфидными кластерами молибдена и вольфрама: Cs[5,6]K[4,4]~(Mo[3]S[4](H[2]O)[5]~)(H[2]AsW[9]O[33])[2]_)~x19,15H[2]O и K[6,35](NH[4])[2,65]_(~(W[3]S[4](H[2]O)[5]~)(H[2]AsW[9]O[33])(HAsW[9]O[33]AsOH)_)~x23,7H[2]O
Калинина И.В./Соколов М.Н./Чубарова Е.В./и др.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Конформационный анализ 2-метил-5-нитро-1,3,2-диоксаборинана
Валиахметова О.Ю./Бочкор С.А./Кузнецов В.В.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Изучение внутреннего вращения радикального центра в н-алкильных радикалах
Туровцев В.В./Орлов Ю.Д.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Синтез производных С-гетерилзамещенных аминометилфосфоновых кислот
Головченко А.В./Соломянный Р.Н./Броварец В.С.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Хемосенсорные свойства моно- и бистиомочевин на основе 9-антрилметил-замещенных алкиламинов и диаминов
Толпыгин И.Е./Шепленко Е.Н./Ревинский Ю.В./и др.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Комплексы элементов 14 группы с тридентатным редокс-активным лигандом
Пискунов А.В./Сухошкина О.Ю./Смолянинов И.В.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Супрамолекулярное комплексообразование имидазола с дихлоро-(5,10,15,20-тетрафенилпорфинато)цирконием(IV)
Моторина Е.В./Ломова Т.Н.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Ангармоническая задача без ангармонического потенциала
Грибов Л.А.
Ж. структур. химии, Vol: 51, No: 2 , published: 24 September 2010
Спектральные свойства, структура и фотоиндуцированное перемещение 4-(2-нафтил)пиридина в полостях циклодекстринов
Назаров В.Б./Авакян В.Г./Громов С.П./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Строение и фотохромные свойства нафто_(1,2-b_)фурил- и бензо_(g_)индолилфульгидов
Баленко С.К./Макарова Н.И./Рыбалкин В.П./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Производные кубана. Сообщ. 10. Синтез и молекулярные структуры нитроксиметилкубанов
Романова Л.Б./Баринова Л.С./Захаров В.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Расчеты методом функционала плотности взаимодействия треонин_-Gd{+} в комплексах _(Gd(Thr)[n]_){2+} (n=1_-3)
Монажеми М./Баеи М.Т./Молла-амин Ф.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
15-Гидроксибензомонотиа-15-краун-5-эфир с атомом серы, связанным с бензольным циклом, и его сульфоксид: синтез, строение и комплексообразование с катионами металлов
Ведерников А.И./Кузьмина Л.Г./Стреленко Ю.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Биядерные комплексы "лестничного" типа как "строительыне блоки" для синтеза новых полиядерных систем
Орлова Т.Ю./Некрасов Ю.С.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Synthesis and characterization of allylic dinuclear molybdenum complexes with bridging oxygen and sulfur containing ligands
Shatnawi Mazin Y./Tanash Samer A./Al-Ahmad Saleem A./et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 2 , published: 21 September 2010
Synthesis and structure of group 10 metal complexes with new tripodal tetradentate ligand bearing one phosphine and three thioether moieties
Takeda Nobuhiro/Tanaka Yusuke/Sakakibara Fumiaki/Unno Masafumi
Bull. Chem. Soc. Jpn., Vol: 83, No: 2 , published: 21 September 2010
Reactions of molybdenum tetrahydrido complex with halohydrosilanes
Kuramochi Satoru/Kido Yo-hei/Shioda Syunsuke/et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 2 , published: 21 September 2010
Infrared spectroscopy of the alanine dipeptide analog in liquid water with DFT-MD. Direct evidence for PПβ conformations
Gaigeot Marie-Pierre
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
How water links to cis and trans peptide groups: the rotational spectrum of N-methylformamide-water
Caminati Walther, Lopez Juan Carlos, Blanco Susana et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Experimental and theoretical study on activation of the C-H bond in pyridine by [Mm]- (M=Cu, Ag, Au, m=1-3)
Liu Xiao-Jing, Hamilton I.P., Han Ke-Li, Tang Zi-Chao
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
A computational study towards understanding the mechanism of phosphodiester cleavage by two mononuclear Zn(II) complexes
Hao Dong
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
The free jet microwave spectrum of 2-phenylethylamine-water
Melandri Sonia, Maris Assimo, Giuliano Barbara M. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Effects of water on the structure and low/high temperature stability of confined proteins
Reategui Eduardo/Aksan Alptekin
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Infra-red and Raman spectroscopy of free-base and zinc phthalocyanines isolated in matrices
Murray Ciaran, Dozova Nadia, McCaffrey John G. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Raman and SERS spectroscopy of cucurbit[n]urils
Mahajan Sumeet, Lee Tung-Chun, Biedermann Frank et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge
Alagona Giuliano, Ghio Caterina, Nagy Peter I.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Molecular origin and hydration dependence of protein anharmonicity: an elastic neutron scattering study
Schiro Giorgio, Caronna Chiara, Natali Francesca, Cupane Antonio
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Природа переходов в электронных спектрах поглощения катион-радикалов диапирролов с фениленовыми мостиковыми группировками
Петрушенко К.Б./Петрушенко И.К./Смирнов В.И./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Влияние модификации периферии гидроксо(фталоцианинато)алюмония(III) и (фталоцианинато)меди(II) на структуру и устойчивость молекул по данным компьютерного моделирования и кинетического эксперимента
Зайцева С.В./Зданович С.А./Ломова Т.Н.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
Реакция 5-оксо-4,4-бис(трифторметил)-2-фенил-4,5-дигидро-1,3,2-бензодиоксафосфепина с хлоралем. Получение и пространственное строение 5-карбофосфатрана, содержащего четырехчленный цикл
Миронов В.Ф./Борисова Ю.Ю./Бурнаева Л.М./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Реакция 3-(1-азациклоалк-1-ил)-3-алкилсульфанил-2-арилазоакрилонтрилов с малеимидом
Бельская Н.П./Кокшаров А.В./Дерябина Т.Г./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Синтез спирановых индол-3',3-_(1,3,4)тиадиазино_(3,2-а_)бензамидазолов и индол-3',6-_(1,2,4_)триазоло_(3,4-b_)_(1,3,4_)тиадиазинов
Гапоненко Н.И./Колодина А.А./Лесин А.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Новый меротерменоид из морского гриба Apergillus viersicolor (Vuill.) Tirab.
Юрченко А.Н./Сметанина О.Ф./Калиновский А.И./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Присоединение бис(пентафторфенил)фосфинистой кислоты к соединениям с активированной С=С-связью как метод синтеза первых представителей третичных P,P-бис(пентафторфенил)фосфиноксидов
Фролова Н.Г./Савин Е.Д./Горюнов Е.И./и др.
Докл. РАН, Vol: 430, No: 2 , published: 15 September 2010
Акрилат и его 3-нитропроизводные в реакциях с антраценом
Анисимова Н.А./Берестовицкая В.М./Багрянская И.С./и др.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
Теоретическое исследование методом функционала плотности механизма гидроформилирования этилена на комплексах платины с гидрофосфорильными лигандами
Устынюк Ю.А./Бабин Ю.В./Савченко В.Г./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Карбоксилатные кластеры с кубаноподобным остовом M[4]O[4]: пивалатный сокристаллизат с атомами Co{II} и Ni{II}
Фомина И.Г./Доброхотова Ж.В./Александров Г.Г./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Синтез и свойства комплекса Cu{II} с хиральным основанием Шиффа (H[2]L) на основе природного монотерпена (+)-_a-пинена и его сольвата с ацетонитрилом. Кристаллическая структура _(Cu(HL)Cl_)~xH[2]O
Кокина Т.Е./Клевцова Р.Ф./Глинская Л.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Синтез, строение и магнитные свойства кристаллов биядерных комплексов меди(II) и кобальта(II) с 3-(3,5-диметилпиразол-1-ил)-6-R-1,2,4,5-тетразинами
Черданцева Е.В./Стариченко Д.В./Слепухин П.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Спектральное и электрохимическое исследование би- и моноядерных комплексов меди с бидентатным лигандом семейства 2,2'-биохинолина
Вацадзе С.З./Долганов А.В./Якиманский А.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Пористые гомо- и гетерохиральные аспараты кобальта(II) с высокой термической устойчивостью металл-органического каркаса
Юткин М.П./Завахина М.С./Самсоненко Д.Г./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Взаимодействие бис(фосфинитных) пинцетных комплексов иридия с протонными кислотами
Полукеев А.В./Куклин С.А./Петровский П.В./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Трибромгермильные монохелаты _- производные N,N-дизамещенных амидов 2-гидроксикарбоновых кислот
Шипов А.Г./Грюнер С.В./Корлюков А.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 4 , published: 15 September 2010
Электрохимический и химический синтезы новых люминесцирующих комплексов оснований Шиффа
Гарновский А.Д./Бурлов А.С./Метелица А.В./и др.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
Highly Selective Markovnikov Addition of Hypervalent H-Spirophosphoranes to Alkynes Mediated by Palladium Acetate: Generality and Mechanism
Li-Biao Han, Yutaka Ono, Qing Xu et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Manganese(II), Nickel(II), and Palladium(II) Complexes of a Terpyridine-Like Ligand Containing a Sulfur Linkage, and an Analogous NCN Pincer Palladium(II) Complex: Synthesis, Characterization, and Pd-Catalyzed Reactions
Masakazu Hirotsu, Yuhei Tsukahara, Isamu Kinoshita
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Anomalous H/D Isotope Effect on 35Cl NQR Frequencies and H/D Isotope Effect on 1H MAS NMR Spectra in Pyrrolidinium p-Chlorobenzoate
Ryo Nakano, Hisashi Honda, Taiki Kimura et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Бромирование алкилбензолов в среде 1-бутил-3-метилимидазолия бромида и его дибромидного комплекса
Груздев М.С./Вирзум Л.В./Крылов Е.Н.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
1,7-Дитиоксозамещенные системы. Синтез, строение и фотопроводимость бис(5,5-диметил-3-гидразоноциклогекс-1-енил)сульфида
Тимохина Л.В./Смирнов В.И./Шевченко С.Г./и др.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
Синтез 1-арил-2_(2-(диметиламино)этил_)-1,2-дигидрохромено_(2,3-c_)пиррол-3,9-дионов и их аналогов
Выджак Р.Н./Панчишин С.Я.
Ж. общ. химии, Vol: 80, No: 2 , published: 15 September 2010
Kinetic Analysis for the Effect of Intramolecular Hydrogen Bonding on Photophysical Properties of N-Hydroxyalkyl-1,8-naphthalimides
 Kazuhiko Matsubayashi, Chisato Kajimura, Hideo Shiratori et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Competition between Hydrogen and Dihydrogen Bonding: Interaction of B2H6 with HF and LiH
Abedien Zabardasti, Mohammad Joshaghani, Mohammad Solimannejad
Bull. Chem. Soc. Jpn., Vol: 83, No: 11 , published: 15 September 2010
Determination of interatomic distancies and angles in molecules and complexes

Acta crystallogr. C, Vol: 66, No: 1 , published: 14 September 2010
Determination of interatomic distancies and angles in molecules and complexes

Acta crystallogr. C, Vol: 66, No: 2 , published: 14 September 2010
Термодинамические свойства _e-капролактона
Емельяненко В.Н./Веревкин С.П./Степурко Е.Н./и др.
Ж. физ. химии, Vol: 84, No: 3 , published: 14 September 2010
Молекулярный распад олефинов: кинетические параметры и геометрия переходного состояния
Покидова Т.С./Денисов Е.Т./Шестаков А.Ф.
Ж. физ. химии, Vol: 84, No: 3 , published: 14 September 2010
Влияние строения сложных эфиров на термодинамические характекристики адсорбции и хроматографическое удерживание в ВЭЖХ
Глухова Т.А./Куликова Т.И./Макаренко Н.П./и др.
Ж. физ. химии, Vol: 84, No: 3 , published: 14 September 2010
Селективное окисление метана и его гомологов до спиртов в присутствии соединений золота и предполагаемый механизм реакции
Левченко Л.А./Лобанова Н.Г./Мартыненко В.М./и др.
Докл. РАН, Vol: 430, No: 6 , published: 14 September 2010
Дигидрат 2-гидрокси-4-метилбензолсульфокислоты: кристаллическая структура, колебательные спектры, протонная проводимость и термическая устойчивость
Писарева А.В./Шилов Г.В./Карелин А.И./и др.
Ж. физ. химии, Vol: 84, No: 3 , published: 14 September 2010
Determination of interatomic distances and angles of molequles and compexes

Acta crystallogr. C, Vol: 66, No: 9 , published: 13 September 2010
Синтез і кристалічна структура BaLn2In2O7
Тiтов Ю.О./Бiлявина Н.М./Маркiв В.Я./и др.
Доп. Нац. АН Украïни, Vol: 2010, No: 1 , published: 10 September 2010
Изучение молекулярного строения бактериальной лизодектозы с помощью квантовохимических расчетов и ЭПР-спектроскопии
Куликов А.В./Шестаков А.Ф./Левченко Л.А./и др.
Хим. физ., Vol: 29, No: 2 , published: 10 September 2010
Термическая устойчивость линейных олигомеров, построенных из кубиленовых единиц
Маслов М.М.
Хим. физ., Vol: 29, No: 2 , published: 10 September 2010
Об оценках потенциала взаимодействия между двумя атомами
Малышев В.А./Минлос Р.А.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Использование непрерывных дробей для описания высоковозбужденных вращательных состояний молекулы H[2]O
Стариков В.И.
Оптика атмосферы и океана, Vol: 23, No: 1 , published: 10 September 2010
Новые производные глицирретовой кислоты: синтез и биологическая активность
Саломатина О.В./Логашенко Е.Б./Корчагина Д.В./и др.
Докл. РАН, Vol: 430, No: 4 , published: 10 September 2010
Синтез и строение дифункционального силоксанового дендрона
Зачернюк А.Б./Плешкова А.П./Лысенко К.А./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 2 , published: 08 September 2010
Взаимодействие полигалогенитрозоаренов с фенилацетиленом