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   Atoms and molecules.
      Intermolecular forces.
         Intermolecular interaction.
Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations
Sirous Yourdkhani, Mirosław Jabłoński and Jorge Echeverría
Phys. Chem. Chem. Phys., Vol: 19, No: 41 , published: 07 November 2017
Hydrogen bond and lifetime dynamics in diluted alcohols
Evgeniia Salamatova, Ana V. Cunha, Keisuke Shinokita, Thomas L. C. Jansen and Maxim S. Pshenichnikov
Phys. Chem. Chem. Phys., Vol: 19, No: 41 , published: 07 November 2017
Weak C–H⋯F–C hydrogen bonds make a big difference in graphane/fluorographane and fluorographene/fluorographane bilayers
Minglei Sun, Jyh-Pin Chou, Yiming Zhao, Jin Yu and Wencheng Tang
Phys. Chem. Chem. Phys., Vol: 19, No: 41 , published: 07 November 2017
Temperature dependence of the hydrogen bond network in trimethylamine N-oxide and guanidine hydrochloride–water solutions
Felix Lehmkühler, Yury Forov, Mirko Elbers, Ingo Steinke, Christoph J. Sahle, Christopher Weis, Naruki Tsuji, Masayoshi Itou, Yoshiharu Sakurai, Agnieszka Poulain and Christian Sternemann
Phys. Chem. Chem. Phys., Vol: 19, No: 41 , published: 07 November 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
Long-range magnetic response of toroidal boron structures: B16 and [Co@B16]−/3− species
Alvaro Muñoz-Castro, Ivan A. Popov and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., Vol: 19, No: 38 , published: 14 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
Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n = 1–8) clusters
Peng Shao, Bo-Le Chen, Li Ping Ding, Dao-Bin Luo, Cheng Lu and Xiao-Yu Kuang
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
Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation
Ivan Janeček, Martin Stachoň, Florent Xavier Gadea and René Kalus
Phys. Chem. Chem. Phys., Vol: 19, No: 37 , published: 07 October 2017
Unravelling hydrogen bonding interactions of tryptamine–water dimer from neutral to cation
Zongyuan Liu, Carl O. Trindle, Quanli Gu, Wei Wu and Peifeng Su
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
Structural features of monohydrated 2-(4-fluorophenyl)ethylamine: a combined spectroscopic and computational study
Afik Shachar, Nitzan Mayorkas and Ilana Bar
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
The emergent intramolecular hydrogen bonding effect on the electronic structures of organic electron acceptors
Takashi Takeda, Yasutaka Suzuki, Jun Kawamata, Shin-ichiro Noro, Takayoshi Nakamura and Tomoyuki Akutagawa
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 September 2017
The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations
Kamal K. Mishra, Santosh K. Singh, Paulami Ghosh, Debashree Ghosh and Aloke Das
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 September 2017
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak and Josep M. Luis
Phys. Chem. Chem. Phys., Vol: 19, No: 35 , published: 21 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
Role of intrinsic hydrogen bonds in the assembly of perylene imide derivatives in solution and at the liquid–solid interface
Zongxia Guo, Kun Wang, Ping Yu, Shengyue Zhang, Kai Sun and Zhibo Li
Phys. Chem. Chem. Phys., Vol: 19, No: 34 , published: 14 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
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
Characterization of hydrogen bonding motifs in proteins: hydrogen elimination monitoring by ultraviolet photodissociation mass spectrometry
Lindsay J. Morrison, Wenrui Chai, Jake A. Rosenberg, Graeme Henkelman and Jennifer S Brodbelt
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
Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough
Zhongyu Mou, Yong-Hui Tian and Miklos Kertesz
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 11 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
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 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
Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations
Wei-Lin Chen and Shiang-Tai Lin
Phys. Chem. Chem. Phys., Vol: 19, No: 31 , published: 07 August 2017
Concerted transfer of multiple protons in acid–water clusters: [(HCl)(H2O)]2 and [(HF)(H2O)]4
I. Zakai, M. E. Varner and R. B. Gerber
Phys. Chem. Chem. Phys., Vol: 19, No: 31 , published: 07 August 2017
B–H⋯π: a nonclassical hydrogen bond or dispersion contact?
Jindřich Fanfrlík, Adam Pecina, Jan Řezáč, Robert Sedlak, Drahomír Hnyk, Martin Lepšík and Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 July 2017
Modeling cooperative effects in halogen-bonded infinite linear chains
Francisco Adasme-Carreño, Jans Alzate-Morales and Joel Ireta
Phys. Chem. Chem. Phys., Vol: 19, No: 28 , published: 28 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
Long-lived excited states in metal clusters
Alexander Koop, Gerd Gantefoer and Young Dok Kim
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 13 July 2017
Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions
Dariusz Grzegorz Piekarski and Sergio Díaz-Tendero
Phys. Chem. Chem. Phys., Vol: 19, No: 7 , published: 01 July 2017
The influence of hydrogen bonds on NIAD-4 for use in the optical imaging of amyloid fibrils
Donglin Li, Yonggang Yang, Chaozheng Li and Yufang Liu
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
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
Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes
Quanli Gu, Peifeng Su, Yong Xia, Zhijun Yang, Carl O. Trindle and Joseph L. Knee
Phys. Chem. Chem. Phys., Vol: 19, No: 36 , published: 06 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
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
Sigma-hole carbon-bonding interactions in carbon–carbon double bonds: an unnoticed contact
D. Quiñonero
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Complex magnetic orders in small cobalt–benzene molecules
J. W. González, T. Alonso-Lanza, F. Delgado, F. Aguilera-Granja and A. Ayuela
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 18 May 2017
Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations
Gang Feng, Cheng-Wen Liu, Zhen Zeng, Gao-Lei Hou, Hong-Guang Xu and Wei-Jun Zheng
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
Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions
Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Origin of cooperativity in hydrogen bonding
Jorge Nochebuena, Cristina Cuautli and Joel Ireta
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 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
Network analysis and percolation transition in hydrogen bonded clusters: nitric acid and water extracted by tributyl phosphate
Michael J. Servis, David T. Wu and Jenifer C. Braley
Phys. Chem. Chem. Phys., Vol: 19, No: 18 , 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
The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs
Abril C. Castro, Marcel Swart and Célia Fonseca Guerra
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 13 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
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
Dissection of H-bonding interactions in a glycolic acid–water dimer
Quanli Gu, Dan Shen, Zhen Tang, Wei Wu, Peifeng Su, Yong Xia, Zhijun Yang and Carl O. Trindle
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 25 April 2017
Forbidden M1 and E2 transitions in monovalent atoms and ions
U. I. Safronova, M. S. Safronova, and W. R. Johnson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 95, No: 4 , published: 13 April 2017
Theoretical study of HCN–water interaction: five dimensional potential energy surfaces
Ernesto Quintas Sánchez and Marie-Lise Dubernet
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 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
Photocleavage of coumarin dimers studied by femtosecond UV transient absorption spectroscopy
Man Jiang, Nicholas Paul, Nikolai Bieniek, Tiago Buckup, Norbert Hampp and Marcus Motzkus
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
Conformational structures of jet-cooled acetaminophen–water clusters: a gas phase spectroscopic and computational study
Ahreum Min, Ahreum Ahn, Cheol Joo Moon, Ji Hoon Lee, Yeon Guk Seong, Seong Keun Kim and Myong Yong Choi
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 February 2017
The water association band as a marker of hydrogen bonds in trehalose amorphous matrices
Sergio Giuffrida, Grazia Cottone and Lorenzo Cordone
Phys. Chem. Chem. Phys., Vol: 19, No: 6 , published: 14 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
Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters
R. H. Aguilera-del-Toro, F. Aguilera-Granja, L. C. Balbás and A. Vega
Phys. Chem. Chem. Phys., Vol: 19, No: 4 , published: 28 January 2017
Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor
Ryan Stefanovic, Michael Ludwig, Grant B. Webber, Rob Atkin and Alister J. Page
Phys. Chem. Chem. Phys., Vol: 19, No: 4 , published: 28 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
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
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
Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm
Po-Jen Hsu, Kun-Lin Ho, Sheng-Hsien Lin and Jer-Lai Kuo
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
Eduardo Romero-Montalvo, José Manuel Guevara-Vela, Aurora Costales, Ángel Martín Pendás and Tomás Rocha-Rinza
Phys. Chem. Chem. Phys., Vol: 19, No: 1 , published: 07 January 2017
Two-dimensional optical spectroscopy of homo- and heterodimers
Johannes Wehner and Volker Engel
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
How far away are iron carbide clusters from the bulk?
Longyan Zheng, Xingchen Liu, Yu Meng, Yuwei Zhou, Wenping Guo, Qing Peng, Yong Yang, Haijun Jiao, Yong-Wang Li and Xiao-Dong Wen
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Time-resolved photoelectron imaging of iodide–nitromethane (I·CH3NO2) photodissociation dynamics
Alice Kunin, Wei-Li Li and Daniel M. Neumark
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
Understanding the role of hydrogen bonding in Brønsted acidic ionic liquid-catalyzed transesterification: a combined theoretical and experimental investigation
Kaixin Li, Yibo Yan, Jun Zhao, Junxi Lei, Xinli Jia, Samir H. Mushrif and Yanhui Yang
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
Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si7M0/− with M = Pr, Gd and Ho
Tran Dieu Hang, Huynh Minh Hung and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 18, No: 45 , published: 07 December 2016
Hydrogen bonds vs. π-stacking interactions in the p-aminophenol⋯p-cresol dimer: an experimental and theoretical study
M. C. Capello, F. J. Hernández, M. Broquier, C. Dedonder-Lardeux, C. Jouvet and G. A. Pino
Phys. Chem. Chem. Phys., Vol: 18, No: 45 , published: 07 December 2016
Reversible Structural Changes of Strong Hydrogen Bond-Supported Organic Networks Using Neutral 3,5-Pyridinedicarboxylic Acid N-oxide through Solvent Release/Uptake
Shin-ichiro Noro, Rika Ochi, Kazuya Kubo, and Takayoshi Nakamura
Bull. Chem. Soc. Jpn., Vol: 89, No: 12 , published: 01 December 2016
Nature of the chemical bond from the point of view of the degree of overlapping of electron shells for ions, atoms, and molecules
Zhyganiuk I.V.
Доп. Нац. АН Украïни, 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
125Te NMR provides evidence of autoassociation of organo-ditellurides in solution
P. J. W. Elder and I. Vargas-Baca
Phys. Chem. Chem. Phys., Vol: 18, No: 44 , published: 28 November 2016
Theoretical study of the H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2
Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori and Masanori Tachikawa
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
Effect of Intramolecular Hydrogen Bonding on Photocleavage Reaction of (3-Benzazolyl-2-hydroxy-5-methylphenyl) Methyl Acetate
Takuya Honda, Yuka Ishida, and Tatsuo Arai
Bull. Chem. Soc. Jpn., Vol: 89, 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
Water bridges anchored by a C–H⋯O hydrogen bond: the role of weak interactions in molecular solvation
Aditi Bhattacherjeea and Sanjay Wategaonkar
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
Hydrogen bonding and delocalization in the ELF analysis approach
Bernard Silvi and Henryk Ratajczak
Phys. Chem. Chem. Phys., Vol: 18, No: 39 , published: 21 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
The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
José Manuel Guevara-Vela, Eduardo Romero-Montalvo, Aurora Costales, Ángel Martín Pendás and Tomás Rocha-Rinza
Phys. Chem. Chem. Phys., Vol: 18, No: 38 , published: 14 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
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
Multiple-decker and ring sandwich formation of manganese–benzene organometallic cluster anions: MnnBzn (n = 1–5 and 18)
Tsugunosuke Masubuchi, Takeshi Iwasa and Atsushi Nakajima
Phys. Chem. Chem. Phys., Vol: 18, No: 37 , published: 07 October 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
The effect of halide and iodate anions on the hydrogen-bonding network of water in aqueous nanodrops
Satrajit Chakrabarty and Evan R. Williams
Phys. Chem. Chem. Phys., Vol: 18, No: 36 , published: 28 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
Decay processes and radiative cooling of small anionic copper clusters
Christian Breitenfeldt, Klaus Blaum, Michael W. Froese, Sebastian George, Gregorio Guzmán-Ramírez, Michael Lange, Sebastian Menk, Lutz Schweikhard, and Andreas Wolf
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 94, No: 3 , published: 07 September 2016
Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations
János Sarka, Attila G. Császár, Stuart C. Althorpe, David J. Wales and Edit Mátyus
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 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
Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannulene
Kang Wang, Da-Zhi Li, Rui Li, Lin-Yan Feng, Ying-Jin Wang and Hua-Jin Zhai
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Excited-state torsional relaxation dynamics of mesomeso directly linked corrole dimers: importance of linking position
Kyu Hyung Park, Shota Ooi, Taeyeon Kim, Takayuki Tanaka, Atsuhiro Osuka and Dongho Kim
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
Paul R. Horn, Yuezhi Mao and Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 18, No: 33 , published: 07 September 2016
Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach
Ouissam El Bakouri, Miquel Solà and Jordi Poater
Phys. Chem. Chem. Phys., Vol: 18, No: 31 , 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
π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
Nadeesha J. Silva, Francisco B. C. Machado, Hans Lischka and Adelia J. A. Aquino
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
DNA-stabilized Ag–Au bimetallic clusters: the effects of alloying and embedding on optical properties
Dennis Palagin and Jonathan P. K. Doye
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
A molecular mechanical model for N-heterocyclic carbenes
Sascha Gehrke and Oldamur Hollóczki
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Hydrogen bond competition in the ethanol–methanol dimer
Ian A. Finneran, P. Brandon Carroll, Griffin J. Mead and Geoffrey A. Blake
Phys. Chem. Chem. Phys., Vol: 18, No: 32 , published: 28 August 2016
Transition from exohedral to endohedral structures of AuGen (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations
Sheng-Jie Lu, Lian-Rui Hu, Xi-Ling Xu, Hong-Guang Xu, Hui Chen and Wei-Jun Zheng
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer
Jan Chalabala and Petr Slavíček
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Hydrogen bonding induced distortion of CO3 units and kinetic stabilization of amorphous calcium carbonate: results from 2D 13C NMR spectroscopy
Sabyasachi Sen, Derrick C. Kaseman, Bruno Colas, Dorrit E. Jacob and Simon M. Clark
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Hydrogen bonding induced distortion of CO3 units and kinetic stabilization of amorphous calcium carbonate: results from 2D 13C NMR spectroscopy
Sabyasachi Sen, Derrick C. Kaseman, Bruno Colas, Dorrit E. Jacob and Simon M. Clark
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study
Antonio Bauzá and Antonio Frontera
Phys. Chem. Chem. Phys., Vol: 18, No: 30 , published: 14 August 2016
Hydrogen bond cooperativity and anticooperativity within the water hexamer
José Manuel Guevara-Vela, Eduardo Romero-Montalvo, Víctor Arturo Mora Gómez, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco, Ángel Martín Pendás and Tomás Rocha-Rinza
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 2016
Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24
Suehiro Iwata, Dai Akase, Misako Aida and Sotiris S. Xantheas
Phys. Chem. Chem. Phys., Vol: 18, No: 29 , published: 07 August 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
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
Internal electric fields in small water clusters [(H2O)n; n = 2–6]
Saumik Sen, Manjusha Boda, S. Venkat Lata and G. Naresh Patwari
Phys. Chem. Chem. Phys., Vol: 18, No: 25 , published: 07 July 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
Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
Dandan Yuan, Xiaoling Shen, Wei Li and Shuhua Li
Phys. Chem. Chem. Phys., Vol: 18, No: 24 , published: 28 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
UV laser photoactivation of hexachloroplatinate bound to individual nucleobases in vacuo as molecular level probes of a model photopharmaceutical
Edward Matthews, Ananya Sen, Naruo Yoshikawa, Ed Bergström and Caroline E. H. Dessent
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Self-assembly of hydrogen-bonded supramolecular complexes of nucleic-acid-base and fatty-acid at the liquid–solid interface
Huiling Zhao, Xin Song, Hüsnü Aslan, Bo Liu, Jianguo Wang, Li Wang, Flemming Besenbacher and Mingdong Dong
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
Identification and H(D)-bond energies of C–H(D)⋯Cl interactions in chloride–haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study
Tatiyana V. Serebryanskaya, Alexander S. Novikov, Pavel V. Gushchin, Matti Haukka, Ruslan E. Asfin, Peter M. Tolstoy and Vadim Yu. Kukushkin
Phys. Chem. Chem. Phys., Vol: 18, No: 20 , published: 28 May 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
Electronic binding energy and thermal relaxation of Li and LiNa atomic alloying clusters
Maolin Bo, Yongling Guo, Yan Wang, Yonghui Liu, Cheng Peng, Chang Q. Sun and Yongli Huang
Phys. Chem. Chem. Phys., Vol: 18, No: 19 , published: 21 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
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
Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acids
Jacob Powell, Keyton Kalakewich, Fernando J. Uribe-Romo and James K. Harper
Phys. Chem. Chem. Phys., Vol: 18, No: 18 , published: 14 May 2016
Beyond organic chemistry: aromaticity in atomic clusters
Alexander I. Boldyrev and Lai-Sheng Wang
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Aromatic cages B0/+42: unprecedented existence of octagonal holes in boron clusters
Truong Ba Tai, Sang Uck Lee and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 18, No: 17 , published: 07 May 2016
Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)
Ouissam El Bakouri, Miquel Duran, Jordi Poater, Ferran Feixas and Miquel Solà
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
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
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
Complete ligand loss in electron ionization of the weakly bound organometallic tungsten hexacarbonyl dimer
Michael Neustetter, Andreas Mauracher, Paulo Limão-Vieira and Stephan Denifl
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
A PYP chromophore acts as a ‘photoacid’ in an isolated hydrogen bonded complex
Lars H. Andersen, Anastasia V. Bochenkova, Jørgen Houmøller, Hjalte V. Kiefer, Elie Lattouf and Mark H. Stockett
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
The effect of hydrogen bonding propensity and enantiomeric composition on the dynamics of supercooled ketoprofen – dielectric, rheological and NMR studies
K. Adrjanowicz, K. Kaminski, M. Tarnacka, K. Szutkowski, L. Popenda, G. Bartkowiak and M. Paluch
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
Hydrogen bonding in DPD: application to low molecular weight alcohol–water mixtures
Gokhan Kacar and Gijsbertus de With
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Динамика фотопроцессов, индуцированных фемтосекундным ИК-излучением в свободных молекулах и кластерах пентакарбонила железа
Компанец В.О., Лохман В.Н., Пойдашев Д.Г., Чекалин С.В., Рябов Е.А.
Ж. эксперим. и теор. физ., Vol: 149, 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
On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers
Xintian Feng and Anna I. Krylov
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 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
Halogen bonding. The role of the polarizability of the electron-pair donor
Darío J. R. Duarte, Gladis L. Sosa, Nélida M. Peruchena and Ibon Alkorta
Phys. Chem. Chem. Phys., Vol: 18, No: 10 , published: 14 March 2016
Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3[H2O]n (n = 0–2)
Polina G. Lisinetskaya, Christian Braun, Sebastian Proch, Young Dok Kim, Gerd Ganteför and Roland Mitrić
Phys. Chem. Chem. Phys., Vol: 18, No: 9 , published: 07 March 2016
Isosteric and fluorescent DNA base pair formed by 4-amino-phthalimide and 2,4-diaminopyrimidine: melting, structure, and THz polar solvation dynamics
L. Dehmel, F. Berndt, M. Weinberger, M. Sajadi, I. Ioffe, H.-A. Wagenknecht and N. P. Ernsting
Phys. Chem. Chem. Phys., Vol: 18, No: 9 , published: 07 March 2016
Квантово-химическое моделирование наноструктурированного кремния Sin (n = 2—308). Структуры типа «снежный ком»
Т. С. Зюбина, А. С. Зюбин, Ю. А. Добровольский, В. М. Волохов
Изв. РАН. Сер. хим., Vol: 2016, 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
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
High-resolution separation of thiolate-protected gold clusters by reversed-phase high-performance liquid chromatography
Yoshiki Niihori, Chihiro Uchida, Wataru Kurashige and Yuichi Negishi
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
The donor OH stretching–libration dynamics of hydrogen-bonded methanol dimers in cryogenic matrices
M. Heger, J. Andersen, M. A. Suhm and R. Wugt Larsen
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 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
Fluorescent Ag nanoclusters prepared in aqueous poly(acrylic acid-co-maleic acid) solutions: a spectroscopic study of their excited state dynamics, size and local environment
Manika Dandapat and Debabrata Mandal
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Global optimization of clusters of rigid molecules using the artificial bee colony algorithm
Jun Zhang and Michael Dolg
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
Yu-Ting Chen, Kerwin Hui and Jeng-Da Chai
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study
Agnieszka Roztoczyńska, Justyna Kozłowska, Paweł Lipkowski and Wojciech Bartkowiak
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Unconventional CHδ+⋯N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules
Sean P. Platt, Isaac K. Attah, M. S. El-Shall, Rifaat Hilal, Shaaban A. Elroby and Saadullah G. Aziz
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Structure prediction of the solid forms of methanol: an ab initio random structure searching approach
Tzu-Jen Lin, Cheng-Rong Hsing, Ching-Ming Wei and Jer-Lai Kuo
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
Using the C–O stretch to unravel the nature of hydrogen bonding in low-temperature solid methanol–water condensates
Anita Dawes, Nigel John Mason and Helen Jane Fraser
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 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
Unveiling the peculiar hydrogen bonding behavior of solvated N-heterocyclic carbenes
Oldamur Hollóczki
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Proton transfer in acetylacetone and its α-halo derivatives
Fatemeh Dolati, Sayyed Faramarz Tayyari, Mohammad Vakili and Yan Alexander Wang
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
Photodissociation of medium-sized argon cluster cations in the visible region
Martin Stachoň, Aleš Vítek and René Kalus
Phys. Chem. Chem. Phys., Vol: 17, No: 48 , published: 28 December 2015
Modulation of ultrafast photoinduced electron transfer in H-bonding environment: PET from aniline to coumarin 153 in the presence of an inert co-solvent cyclohexane
Nabajeet Barman, Tousif Hossen, Koushik Mondal and Kalyanasis Sahu
Phys. Chem. Chem. Phys., Vol: 17, No: 48 , published: 28 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
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
Dynamic and static behavior of hydrogen bonds of the X–H⋯π type (X = F, Cl, Br, I, RO and RR′N; R, R′ = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis
Yuji Sugibayashi, Satoko Hayashi and Waro Nakanishi
Phys. Chem. Chem. Phys., Vol: 17, No: 43 , 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
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
Atomistic bond relaxation, energy entrapment, and electron polarization of the RbN and CsN clusters (N ≤ 58)
Yongling Guo, Maolin Bo, Yan Wang, Yonghui Liu, Yongli Huang and Chang Q. Sun
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
Fluorescence emissions of imide compounds and end-capped polyimides enhanced by intramolecular double hydrogen bonds
Kenta Kanosue and Shinji Ando
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
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
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
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
A magnetooptical study of (4-(2-dibutylaminoethanolato-N,O,O,O) chlorido copper(II)): a cubane complex with dominant ferromagnetic interactions
Serghei M. Ostrovsky, Zbigniew Tomkowicz and Wolfgang Haase
Phys. Chem. Chem. Phys., Vol: 17, No: 44 , published: 28 November 2015
Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics
Denis Czurlok, Michael von Domaros, Martin Thomas, Jeannine Gleim, Jörg Lindner, Barbara Kirchner and Peter Vöhringer
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
Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a σ-hole?
B. Vijaya Pandiyan, P. Deepa and P. Kolandaivel
Phys. Chem. Chem. Phys., Vol: 17, No: 41 , published: 07 November 2015
Imidazole tailored deep eutectic solvents for CO2 capture enhanced by hydrogen bonds
Lingdi Cao, Junhua Huang, Xiangping Zhang, Suojiang Zhang, Jubao Gao and Shaojuan Zeng
Phys. Chem. Chem. Phys., Vol: 17, No: 41 , published: 07 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
Superhalogens beget superhalogens: a case study of (BO2)n oligomers
Anil K. Kandalam, Boggavarapu Kiran, P. Jena, S. Pietsch and G. Ganteför
Phys. Chem. Chem. Phys., Vol: 17, No: 40 , published: 28 October 2015
Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3
L. Weinhardt, E. Ertan, M. Iannuzzi, M. Weigand, O. Fuchs, M. Bär, M. Blum, J. D. Denlinger, W. Yang, E. Umbach, M. Odelius and C. Heske
Phys. Chem. Chem. Phys., Vol: 17, No: 40 , published: 28 October 2015
Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules
Francis Berthias, Linda Feketeová, Henry Chermette, Valérian Forquet, Christophe Morell, Hassan Abdoul-Carime, Bernadette Farizon, Michel Farizon, Tilmann D. Märk
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
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
Photodissociation dynamics of ethanethiol in clusters: complementary information from velocity map imaging, mass spectrometry and calculations
Pavla Svrčková, Andriy Pysanenko, Jozef Lengyel, Peter Rubovič, Jaroslav Kočišek, Viktoriya Poterya, Petr Slavíček and Michal Fárník
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
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
Nonlinear effects in infrared action spectroscopy of silicon and vanadium oxide clusters: experiment and kinetic modeling
Florent Calvo, Yejun Li, Denis M. Kiawi, Joost M. Bakker, Pascal Parneix and Ewald Janssens
Phys. Chem. Chem. Phys., Vol: 17, No: 39 , published: 21 October 2015
Aluminum chain in Li2Al3H8 as suggested by photoelectron spectroscopy and ab initio calculations
Ivan A. Popov, Xinxing Zhang, Bryan W. Eichhorn, Alexander I. Boldyrev and Kit H. Bowen
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
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
Characterizing gaseous peptide structure with action-EET and simulated annealing
Nathan G. Hendricks and Ryan R. Julian
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
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
Photodissociation of aniline N–H bonds in clusters of different nature
Viktoriya Poterya, Dana Nachtigallová, Jozef Lengyel and Michal Fárník
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
The hydrogen bond strength of the phenol–phenolate anionic complex: a computational and photoelectron spectroscopic study
Allyson M. Buytendyk, Jacob D. Graham, Kim D. Collins, Kit H. Bowen, Chia-Hua Wu and Judy I. Wu
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
Hydrogen bonding in the ethanol–water dimer
Ian A. Finneran, P. Brandon Carroll, Marco A. Allodi and Geoffrey A. Blake
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
The influence of large-amplitude librational motion on the hydrogen bond energy for alcohol–water complexes
J. Andersen, J. Heimdal and R. Wugt Larsen
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black
V. V. Varfolomeeva and A. V. Terentev
Phys. Chem. Chem. Phys., Vol: 17, No: 37 , published: 07 October 2015
Substituent Electron Push–Pull Interaction in Intermolecular Resonance-Assisted Hydrogen Bonds: Thymine/Adenine Base Pair and Their Complexes with Carboxylic Acids
Kiyohiko Tabayashi, Osamu Takahashi
Bull. Chem. Soc. Jpn., Vol: 88, No: 10 , published: 01 October 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
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
Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
Michal Kolář, Jiří Hostaš and Pavel Hobza
Phys. Chem. Chem. Phys., Vol: 17, No: 35 , published: 21 September 2015
Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory
Patrick Norman, Joseph Parello, Prasad L. Polavarapu and Mathieu Linares
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
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
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
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
Исследование уширения линий H2O с помощью оптико-акустического лазерного спектрометра в области 12411-12421 см -1
Сердюков В.И., Синица Л.Н., Дударёнок А.С., Лаврентьева Н.Н., Щербаков А.П.
Изв. вузов. Физ., Vol: 58, No: 9 , published: 01 September 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
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
How far can a single hydrogen bond tune the spectral properties of the GFP chromophore?
Hjalte V. Kiefer, Elie Lattouf, Natascha W. Persen, Anastasia V. Bochenkova and Lars H. Andersen
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
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
Li7(BH)5+: a new thermodynamically favored star-shaped molecule
Juan J. Torres-Vega, Alejandro Vásquez-Espinal, Maria J. Beltran, Lina Ruiz, Rafael Islas and William Tiznado
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Structural, electronic and energetic consequences of epigenetic cytosine modifications
P. Cysewski and R. Oliński
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Hydrogen-bond acidity of ionic liquids: an extended scale
Kiki A. Kurnia, Filipa Lima, Ana Filipa M. Cláudio, João A. P. Coutinho and Mara G. Freire
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 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
Aggregated Excimer Formation through Hydrogen Bonding in a Pyrene–Urea Derivative
Hisato Matsumoto, Yoshinobu Nishimura, Tatsuo Arai
Bull. Chem. Soc. Jpn., Vol: 88, No: 8 , published: 01 August 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
Intermolecular carbon–carbon, nitrogen–nitrogen and oxygen–oxygen non-covalent bonding in dipolar molecules
Karunakaran Remya and Cherumuttathu H. Suresh
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
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
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
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
Coordination-Resolved Spectrometrics of Local Bonding and Electronic Dynamics of Au Atomic Clusters, Solid Skins, and Oxidized Foils
Wang Yu, Maolin Bo, Yongli Huang, Yan Wang, Can Li and Chang Q. Sun
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
Differential Distortion of Purine Substrates by Human and Plasmodium falciparum Hypoxanthine-Guanine Phosphoribosyltransferase to Catalyse the Formation of Mononucleotides
Vishakha Karnawat, Spriha Gogia, Hemalatha Balaram and Mrinalini Puranik
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
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
Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons
Luiz Fernando L. Oliveira, Jérôme Cuny, Maxime Morinière, Léo Dontot, Aude Simon, Fernand Spiegelman and Mathias Rapacioli
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
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
The influence of hydrogen bonding on the dielectric constant and the piezoelectric energy harvesting performance of hydrated metal salt mediated PVDF films
Santanu Jana, Samiran Garain, Shrabanee Sen and Dipankar Mandal
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases
Jonas Elm, Patrick Norman and Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 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
Effects of electronic structure on the hydration of PbNO3+ and SrNO3+ ion pairs
Richard J. Cooper, Sven Heiles and Evan R. Williams
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 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
Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters
Anmol Kumar, Shridhar R. Gadre, Xiao Chenxia, Xu Tianlv, Steven Robert Kirk and Samantha Jenkins
Phys. Chem. Chem. Phys., Vol: 17, No: 23 , published: 21 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
Intramolecular hydrogen bonds involving organic fluorine in the derivatives of hydrazides: an NMR investigation substantiated by DFT based theoretical calculations
Sandeep Kumar Mishra and N. Suryaprakash
Phys. Chem. Chem. Phys., Vol: 17, No: 23 , published: 21 June 2015
Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters
Richard P. Matthews, Tom Welton and Patricia A. Hunt
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
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
Subsystem-DFT potential-energy curves for weakly interacting systems
Danny Schlüns, Kevin Klahr, Christian Mück-Lichtenfeld, Lucas Visscher and Johannes Neugebauer
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 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
Investigating the molecular and aggregated states of a drug molecule rutaecarpine using spectroscopy, microscopy, crystallography and computational studies
Shiba Sundar Dandpat and Moloy Sarkar
Phys. Chem. Chem. Phys., Vol: 17, No: 21 , published: 07 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
Electronic structure and photoelectron spectra of Bn with n = 26–29: an overview of structural characteristics and growth mechanism of boron clusters
Truong Ba Tai and Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identification
Mitra Ashouri, Ali Maghari and M. H. Karimi-Jafari
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
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
π-Hole Bonds: Boron and Aluminum Lewis Acid Centers
Sławomir J. Grabowski
ChemPhysChem., Vol: 16, No: 7 , published: 19 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
Photodynamic behavior of electronic coupling in a N-methylformamide dimer
Martina Zámečníková and Dana Nachtigallová
Phys. Chem. Chem. Phys., Vol: 17, No: 18 , published: 14 May 2015
Density Functional Theory and Hydrogen Bonds: Are We There Yet?
A. Daniel Boese
ChemPhysChem., Vol: 16, No: 5 , published: 01 May 2015
Electromers of the benzene dimer radical cation
Anna Błoch-Mechkour and Thomas Bally
Phys. Chem. Chem. Phys., Vol: 17, No: 16 , published: 28 April 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
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
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
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
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
Ultrafast hydrogen bond dynamics and partial electron transfer after photoexcitation of diethyl ester of 7-(diethylamino)-coumarin-3-phosphonic acid and its benzoxaphosphorin analog
M. S. Wagner, E. D. Ilieva, P. St. Petkov, R. D. Nikolova, R. Kienberger and H. Iglev
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
Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions
Aleš Vítek, D. J. Arismendi-Arrieta, R. Rodríguez-Cantano, R. Prosmiti, P. Villarreal, R. Kalus and G. Delgado-Barrio
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF4
Harry Ramanantoanina, Werner Urland, Benjamin Herden, Fanica Cimpoesu and Claude Daul
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
A study of optical absorption of cysteine-capped CdSe nanoclusters using first-principles calculations
Yingqi Cui, Zhaoyang Lou, Xinqin Wang, Shengping Yu and Mingli Yang
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
Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials
Suresh Kondati Natarajan, Tobias Morawietz and Jörg Behler
Phys. Chem. Chem. Phys., Vol: 17, No: 13 , published: 07 April 2015
Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model
G. Matisz, A.-M. Kelterer, W. M. F. Fabian and S. Kunsági-Máté
Phys. Chem. Chem. Phys., Vol: 17, No: 13 , published: 07 April 2015
Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study
Dietmar Paschek, Benjamin Golub and Ralf Ludwig
Phys. Chem. Chem. Phys., Vol: 17, No: 13 , published: 07 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
Three centered hydrogen bonds of the type C[double bond, length as m-dash]O⋯H(N)⋯X–C in diphenyloxamide derivatives involving halogens and a rotating CF3 group: NMR, QTAIM, NCI and NBO studies
A. Lakshmipriya, Sachin Rama Chaudhari, Abhishek Shahi, E. Arunan and N. Suryaprakash
Phys. Chem. Chem. Phys., Vol: 17, No: 11 , published: 21 March 2015
Physisorption and Chemisorption on Silver Clusters
Martin Schmidt, Albert Masson, Hai-Ping Cheng, Catherine Bréchignac
ChemPhysChem., Vol: 16, No: 4 , published: 16 March 2015
Surface site coordination dependent responses resolved in free clusters: applications for neutral sub-nanometer cluster studies
Lauri Hautala, Kari Jänkälä, Mikko-Heikki Mikkelä, Maxim Tchaplyguine and Marko Huttula
Phys. Chem. Chem. Phys., Vol: 17, No: 10 , published: 14 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
Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water content
Brooks D. Rabideau and Ahmed E. Ismail
Phys. Chem. Chem. Phys., Vol: 17, No: 8 , published: 28 February 2015
Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems
Guglielmo Monaco, Paolo Della Porta, Mirosław Jabłoński and Riccardo Zanasi
Phys. Chem. Chem. Phys., Vol: 17, No: 8 , published: 28 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
Geometry of the magic number H+(H2O)21 water cluster by proxy
Mauritz Johan Ryding, Róbert Izsák, Patrick Merlot, Simen Reine, Trygve Helgaker and Einar Uggerud
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 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
Electronic delocalization in small water rings
Bo Wang, Minsi Xin, Xing Dai, Ruixia Song, Yan Meng, Jie Han, Wanrun Jiang, Zhigang Wang and Ruiqin Zhang
Phys. Chem. Chem. Phys., Vol: 17, No: 5 , published: 07 February 2015
Fullerene-like boron clusters stabilized by an endohedrally doped iron atom: BnFe with n = 14, 16, 18 and 20
Nguyen Minh Tam, Hung Tan Pham, Long Van Duong, My Phuong Pham-Ho and Minh Tho Nguyen
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
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
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
Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
Jun-ya Hasegawa, Kazuma Yanai, Kazuya Ishimura
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics
Nicolas Staelens, Laurence Leherte, Benoît Champagne, Daniel P. Vercauteren
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
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
Computational Insights into the Charge Relaying Properties of β-Turn Peptides in Protein Charge Transfers
Ru Zhang, Jinxiang Liu, Hongfang Yang, Shoushan Wang, Meng Zhang, Yuxiang Bu
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
Theoretical Study of the Nontraditional Enol-Based Photoacidity of Firefly Oxyluciferin
Luís Pinto da Silva, Joaquim C. G. Esteves da Silva
ChemPhysChem., Vol: 16, No: 2 , published: 02 February 2015
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Апатин В.М., Лохман В.Н., Макаров Г.Н., Огурок Н.Д.Д., Петин А.Н., Рябов Е.А.
Ж. эксперим. и теор. физ., Vol: 147, No: 2 , published: 01 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
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
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
Supramolecularly Engineered Functional π-Assemblies Based on Complementary Hydrogen-Bonding Interactions
Shiki Yagai
Bull. Chem. Soc. Jpn., Vol: 88, No: 1 , published: 01 January 2015
Structure and magnetic properties of (Fe2O3)n clusters (n = 1–5)
A. Erlebach, C. Hühn, R. Jana and M. Sierka
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
Copper clusters as novel fluorescent probes for the detection and photocatalytic elimination of lead ions
N. Vilar-Vidal, J. Rivas and M. A. López-Quintela
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
Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations
Moumita Saharay and R. James Kirkpatrick
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
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
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
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
Hydrogen-bond structure and anharmonicity in croconic acid
Sanghamitra Mukhopadhyay, Matthias Gutmann and Felix Fernandez-Alonso
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
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
Investigation of ESIPT in a panel of chromophores presenting N–HN intramolecular hydrogen bonds
Pierre O. Hubin, Adèle D. Laurent, Daniel P. Vercauteren and Denis Jacquemin
Phys. Chem. Chem. Phys., Vol: 16, No: 46 , published: 14 December 2014
Квантово-химическое моделирование стадии разрыва связи C—C молекулы пропановой кислоты на малых кластерах палладия
Р. С. Шамсиев, И. Е. Соколов, В. Р. Флид
Изв. РАН. Сер. хим., Vol: 2014, No: 12 , published: 01 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
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
Molecular hydration of propofol dimers in supersonic expansions: formation of active centre-like structures
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri and José A. Fernández
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 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
Hydrogen-bond memory and water-skin supersolidity resolving the Mpemba paradox
Xi Zhang, Yongli Huang, Zengsheng Ma, Yichun Zhou, Ji Zhou, Weitao Zheng, Qing Jiang and Chang Q. Sun
Phys. Chem. Chem. Phys., Vol: 16, No: 42 , published: 14 November 2014
Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone
Piotr Durlak and Zdzisław Latajka
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
On subthreshold ionization of helium droplets, ejection of He+, and the role of anions
Michael Renzler, Matthias Daxner, Nikolaus Weinberger, Stephan Denifl, Paul Scheier and Olof Echt
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
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
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
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
Absorption spectra of alkali-C60 nanoclusters
Franck Rabilloud
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Probing molecular interaction in ionic liquids by low frequency spectroscopy: Coulomb energy, hydrogen bonding and dispersion forces
Koichi Fumino, Sebastian Reimann and Ralf Ludwig
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
A continuum solvent model of ion–ion interactions in water
Timothy T. Duignan, Drew F. Parsons and Barry W. Ninham
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Experimental investigation of the interatomic Coulombic decay in NeAr dimers
P. O'Keeffe, A. Ciavardini, E. Ripani, P. Bolognesi, M. Coreno, L. Avaldi, M. Devetta, M. Di Fraia, C. Callegari, K. C. Prince, and R. Richter
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 90, No: 4 , published: 21 October 2014
A theoretical study of the structures and optical spectra of helical copper–silver clusters
Christopher J. Heard and Roy L. Johnston
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 October 2014
Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?
M. R. Farrow, Y. Chow and S. M. Woodley
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
Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters
R. H. Aguilera-del-Toro, F. Aguilera-Granja, A. Vega and L. C. Balbás
Phys. Chem. Chem. Phys., Vol: 16, No: 39 , published: 21 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
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
On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers – ground- and excited-state properties
B. Vijaya Pandiyan, P. Deepa and P. Kolandaivel
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
The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5]2·H2O: a theoretical perspective
Chen Lei, Zhihua Yang, Bingbing Zhang, Ming-Hsein Lee, Qun Jing, Zhaohui Chen, Xu-Chu Huang, Ying Wang, Shilie Pan and Muhammad Ramzan Saeed Ashraf Janjua
Phys. Chem. Chem. Phys., Vol: 16, No: 37 , published: 07 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
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
The enhancing effects of group V σ-hole interactions on the FO halogen bond
Wei Li, Yanli Zeng, Xueying Zhang, Shijun Zheng and Lingpeng Meng
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy
E. Vöhringer-Martinez, O. Link, E. Lugovoy, K. R. Siefermann, F. Wiederschein, H. Grubmüller and B. Abel
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 September 2014
Topological analyses and small-world patterns of hydrogen bond networks in water + t-butanol, water + n-butanol and water + ammonia mixtures
Juliana Angeiras Batista da Silva, Francisco George Brady Moreira, Vivianni Marques Leite dos Santos and Ricardo Luiz Longo
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
Supramolecular self-assembled network formation containing NBr halogen bonds in physisorbed overlayers
Adam Y. Brewer, Marco Sacchi, Julia E. Parker, Chris L. Truscott, Stephen J. Jenkins and Stuart M. Clarke
Phys. Chem. Chem. Phys., Vol: 16, No: 36 , published: 28 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
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
A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case
Enrico Ronca, Leonardo Belpassi,  Francesco Tarantelli
ChemPhysChem., Vol: 15, No: 13 , published: 15 September 2014
On the structure of the thiolated Au6Ag7 cluster
Alfredo Tlahuice-Flores
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 September 2014
Quasi-planar aromatic B36 and B36 clusters: all-boron analogues of coronene
Qiang Chen, Guang-Feng Wei, Wen-Juan Tian, Hui Bai, Zhi-Pan Liu, Hua-Jin Zhai and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 September 2014
Quantum rules for planar boron nanoclusters
Athanasios G. Arvanitidis, Truong Ba Tai, Minh Tho Nguyen and Arnout Ceulemans
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
Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study
Debashis Majhi, Sudhir Kumar Das, Prabhat Kumar Sahu, Saied Md Pratik, Arun Kumar and Moloy Sarkar
Phys. Chem. Chem. Phys., Vol: 16, No: 34 , published: 14 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
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
Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction
Yang Yang, Lei Liu, Junsheng Chen and Keli Han
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Структура и энергетика 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: 9 , published: 01 September 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
Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters
Sudip Pan, Diego Moreno, José Luis Cabellos, Gabriel Merino, Pratim K. Chattaraj
ChemPhysChem., Vol: 15, No: 12 , published: 25 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
Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes
Jeffrey K. Clark II, Bradley F. Habenicht and Stephen J. Paddison
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
О характеристике водородных связей в D-глюкозе
Иванов-Омский В.И.
Письма в ЖТФ, Vol: 40, No: 16 , published: 15 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
Hydrogen bonding of nitroxide spin labels in membrane proteins
P. Gast, R. T. L. Herbonnet, J. Klare, A. Nalepa, C. Rickert, D. Stellinga, L. Urban, K. Möbius, A. Savitsky, H.-J. Steinhoff and E. J. J. Groenen
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
Solvent evaporation versus proton transfer in nucleobase–Pt(CN)4,62− dianion clusters: a collisional excitation and electronic laser photodissociation spectroscopy study
Ananya Sen, Thomas F. M. Luxford, Naruo Yoshikawa and Caroline E. H. Dessent
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
A hydro-kinetic scheme for the dynamics of hydrogen bonds in water-like fluids
Nasrollah Moradi, Andreas Greiner, Simone Melchionna, Francesco Rao and Sauro Succi
Phys. Chem. Chem. Phys., Vol: 16, No: 29 , published: 07 August 2014
π-Cooperativity effect on the base stacking interactions in DNA: is there a novel stabilization factor coupled with base pairing H-bonds?
Hande Karabıyık, Resul Sevinçek and Hasan Karabıyık
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
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
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
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer
Johanna I. Fuks and Neepa T. Maitra
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Polarizability of fullerene [2+2]-dimers: a DFT study
Denis Sh. Sabirov, Anton O. Terentyev and Ramil G. Bulgakov
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
Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue
Vincent Tognetti and Laurent Joubert
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Structure and optical properties of (CdSxSe1−x)42 nanoclusters
Baochang Wang and Natalia V. Skorodumova
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 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
Photo-physical properties of 2-(1-ethynylpyrene)-adenosine: influence of hydrogen bonding on excited state properties
P. Trojanowski, J. Plötner, C. Grünewald, F. F. Graupner, C. Slavov, A. J. Reuss, M. Braun, J. W. Engels and J. Wachtveitl
Phys. Chem. Chem. Phys., Vol: 16, No: 27 , published: 21 July 2014
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case
Francisco Adasme-Carreño, Camila Muñoz-Gutierrez, Julio Caballero and Jans H. Alzate-Morales
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
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
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
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
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
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
CH–π hydrogen bonds in biological macromolecules
Motohiro Nishio, Yoji Umezawa, Jacques Fantini, Manfred S. Weiss and Pinak Chakrabarti
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 July 2014
Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE
Mark C. Palenik and Jorge H. Rodriguez
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 July 2014
Aggregation of nitroaniline in tetrahydrofuran through intriguing H-bond formation by sodium borohydride
Mainak Ganguly, Chanchal Mondal, Anjali Pal, Saied Md Pratik, Jaya Pal and Tarasankar Pal
Phys. Chem. Chem. Phys., Vol: 16, No: 25 , published: 07 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
Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II
H. Isobe, M. Shoji, S. Yamanaka, H. Mino, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen and K. Yamaguchi
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
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
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
A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes BXY and BHX, where X and Y are halogen atoms
Anthony C. Legon
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Intermolecular network analysis of the liquid and vapor interfaces of pentane and water: microsolvation does not trend with interfacial properties
Yasaman Ghadar and Aurora E. Clark
Phys. Chem. Chem. Phys., Vol: 16, No: 24 , published: 28 June 2014
Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms
Suehiro Iwata
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
A σ-hole interaction with radical species as electron donors: does single-electron tetrel bonding exist?
Qingzhong Li, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng and Hai-Bei Li
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 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 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
Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene
Heike Fliegl,  Dage Sundholm
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
Shinsuke Ishihara, Jan Labuta, Wim Van Rossom, Daisuke Ishikawa, Kosuke Minami, Jonathan P. Hill, Katsuhiko Ariga
Phys. Chem. Chem. Phys., Vol: 16, No: 21 , published: 07 June 2014
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R. Chaudret, B. de Courcy, J. Contreras-García, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal
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
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
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
Структура изомеров кластеров титана TiN (N=6- 15)
Панькин Н.А.
Ж. эксперим. и теор. физ., Vol: 145, No: 6 , 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
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
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
Photoionization of clusters in intense few-cycle near infrared femtosecond pulses
S. R. Krishnan, R. Gopal, R. Rajeev, J. Jha, V. Sharma, M. Mudrich, R. Moshammer, M. Krishnamurthy
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 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
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
A tricky water molecule coordinated to a verdazyl radical–iron(II) complex: a multitechnique approach
Hajime Kamebuchi, Masashi Okubo, Atsushi Okazawa, Masaya Enomoto, Jun Harada, Keiichiro Ogawa, Goro Maruta, Sadamu Takeda, Norimichi Kojima, Cyrille Train, Michel Verdaguer
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Metal Nanoparticles with Liquid-Crystalline Ligands: Controlling Nanoparticle Superlattice Structure and Properties
Wiktor Lewandowski, Michał Wójcik, Ewa Górecka
ChemPhysChem., Vol: 15, No: 7 , published: 19 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
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
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 (M = Li, Na, K, Rb, Cu, Ag and Au)
Bráulio Gabriel A. Brito, G.-Q. Hai, J. N. Teixeira Rabelo, Ladir Cândido
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
How DNA is damaged by external electric fields: selective mutation vs. random degradation
José Pedro Cerón-Carrasco, Javier Cerezo, Denis Jacquemin
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
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
Gold chloride clusters with Au(III) and Au(I) probed by FT-ICR mass spectrometry and MP2 theory
Kono H. Lemke
Phys. Chem. Chem. Phys., Vol: 16, No: 17 , published: 07 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 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
Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+
Evangelos Miliordos,  Sotiris S. Xantheas
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
Anisotropic charge-transfer effects in the asymmetric Fe(CN)5NO octahedron of sodium nitroprusside: a soft X-ray absorption spectroscopy study
Ysuke Nanba, Daisuke Asakura, Masashi Okubo, Haoshen Zhou, Kenta Amemiya, Kozo Okada, Per-Anders Glans, Catherine A. Jenkins, Elke Arenholz,  Jinghua Guo
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
Proton-transfer in hydrogenated guanine–cytosine trimer neutral species, cations, and anions embedded in B-form DNA
Yuexia Lin, Hongyan Wang, Yingxi Wu, Simin Gao and Henry F. Schaefer III
Phys. Chem. Chem. Phys., Vol: 16, No: 14 , published: 14 April 2014
Faster photoinduced electron transfer in a diluted mixture than in a neat donor solvent: effect of excited-state H-bonding
Nabajeet Barman, Debabrata Singha and Kalyanasis Sahu
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
Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole Bond
Sławomir J. Grabowski
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
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
Substituent R-Effects on Intermolecular Resonance-Assisted Hydrogen (H) Bonds: Theoretical Analysis of Double H-Bonded Dimers of Carboxylic Acids
Kiyohiko Tabayashi, Osamu Takahashi
Bull. Chem. Soc. Jpn., Vol: 87, No: 4 , published: 01 April 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
Photoelectron spectroscopy and density functional study of ConC2 (n = 1–5) clusters
Jin-Yun Yuan, Hong-Guang Xu, Wei-Jun Zheng
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
Competitive pi interactions and hydrogen bonding within imidazolium ionic liquids
Richard P. Matthews, Tom Welton and Patricia A. Hunt
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Contribution of hydrogen bonding to charge-transfer induced surface-enhanced Raman scattering of an intermolecular system comprising p-aminothiophenol and benzoic acid
Yue Wang, Wei Ji, Zhi Yu, Ran Li, Xu Wang, Wei Song, Weidong Ruan, Bing Zhao and Yukihiro Ozaki
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Formation of water–chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature
Jeffrey R. Reimers, Zheng-Li Cai, Rika Kobayashi, Margus Rätsep, Arvi Freiberg,  Elmars Krausz
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Structural investigation of a hydrogen bond order–disorder transition in a polar one-dimensional confined ice
Jasper Adamson, Nicholas P. Funnell, Amber L. Thompson, Andrew L. Goodwin
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Non-equivalent conformations of D-amino acid oxidase dimer from porcine kidney between the two subunits. Molecular dynamics simulation and photoinduced electron transfer
Arthit Nueangaudom, Kiattisak Lugsanangarm, Somsak Pianwanit, Sirirat Kokpol, Nadtanet Nunthaboot, Fumio Tanaka
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study
P. Deepa, B. Vijaya Pandiyan, P. Kolandaivel, Pavel Hobza
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
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
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
Lifetime Shortening and Fast Energy-Tansfer Processes upon Dimerization of a A-π-D-π-A Molecule
Elisabetta Collini, Luca Bolzonello, Mirco Zerbetto, Camilla Ferrante, Norberto Manfredi, Alessandro Abbotto
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
van der Waals interactions between nanostructures: Some analytic results from series expansions
T. Stedman, D. Drosdoff, and L. M. Woods
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 1 , published: 16 January 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
Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex
Zhong-hua Cui, Hans Lischka, Thomas Mueller, Felix Plasser, Miklos Kertesz
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
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
Синтез фосфорилированных пространственно затрудненных фенольных производных изатина
Ю. Н. Олудина, С. В. Бухаров, А. Р. Бурилов, Р. Г. Тагашева, В. В. Сякаев, Р. З. Мусин, Е. Ф. Ахметова, Г. Н. Нугуманова
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
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
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
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
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
Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3
Ida Josefsson, Susanna K. Eriksson, Niklas Ottosson, Gunnar Öhrwall, Hans Siegbahn, Anders Hagfeldt, Håkan Rensmo, Olle Björneholm, Michael Odelius
Phys. Chem. Chem. Phys., Vol: 15, No: 46 , published: 14 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
Evaluation of photodissociation spectroscopy as a structure elucidation tool for isolated clusters: a case study of Ag4+ and Au4+
A. Shayeghi, R. L. Johnston and R. Schäfer
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
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
Nanostructures from Self-Assembling Triazine Tertiary Amine N-Oxide Amphiphiles
Matthew P. Beecham, Guy J. Clarkson, Gareth Hall, Andrew Marsh
ChemPhysChem., Vol: 14, No: 17 , published: 02 December 2013
The Two Faces of Hydrogen-Bond Strength on Triple AAA–DDD Arrays
Alfredo Henrique Duarte Lopez, Giovanni Finoto Caramori, Daniel Fernando Coimbra, Renato Luis Tame Parreira, Éder Henrique da Silva
ChemPhysChem., Vol: 14, No: 17 , published: 02 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
Toward the creation of stable, functionalized metal clusters
Yuichi Negishi, Wataru Kurashige, Yoshiki Niihori, Katsuyuki Nobusada
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , published: 21 November 2013
Ribbon aromaticity in double-chain planar BnH22− and Li2BnH2 nanoribbon clusters up to n = 22: lithiated boron dihydride analogues of polyenes
Hui Bai, Qiang Chen, Chang-Qing Miao, Yue-Wen Mu, Yan-Bo Wu, Hai-Gang Lu, Hua-Jin Zhai,  Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 15, No: 43 , 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
Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)
Fausto Cargnoni, Alessandro Ponti and Massimo Mella
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
The origin of the strong interfacial charge-transfer absorption in the surface complex between TiO2 and dicyanomethylene compounds
Ryota Jono, Jun-ichi Fujisawa, Hiroshi Segawa and Koichi Yamashita
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Do H-bonds explain strong ion aggregation in ethylammonium nitrate + acetonitrile mixtures?
Thomas Sonnleitner, Viktoriya Nikitina, Andreas Nazet and Richard Buchner
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 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
Molecular structure and hydrogen bonding in pure liquid ethylene glycol and ethylene glycol–water mixtures studied using NIR spectroscopy
Yujing Chen, Yukihiro Ozaki and Mirosław A. Czarnecki
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
A Density Functional Analysis on Formation of Rubidium and Cesium Atomic Clusters in the Highest Spin State
Xuan Liu, Haruhiko Ito, Eiko Torikai
Bull. Chem. Soc. Jpn., Vol: 86, No: 11 , published: 01 November 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
Fluorescent Silver Nanoclusters in Condensed DNA
Ivan L. Volkov, Ruslan R. Ramazanov, Evgeniy V. Ubyivovk, Valerij I. Rolich, Alexei I. Kononov, Nina A. Kasyanenko
ChemPhysChem., Vol: 14, No: 15 , published: 21 October 2013
Assessment of binding energies of atmospherically relevant clusters
Jonas Elm, Merete Bilde, Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
On the stability of cationic complexes of neon with helium – solving an experimental discrepancy
Peter Bartl, Stephan Denifl, Paul Scheier, Olof Echt
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , 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
Synthesis and Properties of Alkoxy- and Alkenyl-Substituted Peralkylated Imidazolium Ionic Liquids
Cedric Maton, Neil R. Brooks, Luc Van Meervelt, Koen Binnemans, Stijn Schaltin, Jan Fransaer, Christian V. Stevens
ChemPhysChem., Vol: 14, No: 15 , published: 21 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
All-Metal Clusters that Mimic the Chemistry of Halogens
Tianshan Zhao, Yawei Li, Qian Wang, Puru Jena
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
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
Is FapyG Mutagenic?: Evidence from the DFT Study
Nihar Ranjan Jena, Phool Chand Mishra
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
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
Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis
Matthew Goldey, Anthony Dutoi, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Morphology and atomic-scale structure of single-layer WS2 nanoclusters
Henrik G. Füchtbauer, Anders K. Tuxen, Poul G. Moses, Henrik Topsøe, Flemming Besenbacher, Jeppe V. Lauritsen
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
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Rustam Z. Khaliullin, Thomas D. Kühne
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
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
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
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
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
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
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
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
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
Chromism based on supramolecular H-bonds
Xiaowei Yu, Chuanlang Zhan, Xunlei Ding, Shanlin Zhang, Xin Zhang, Huiying Liu, Lili Chen, Yishi Wu, Hongbing Fu, Shenggui He, Yan Huang, Jiannian Yao
Phys. Chem. Chem. Phys., Vol: 15, No: 28 , published: 28 July 2013
Binding energy determination in a π-stacked aromatic cluster: the anisole dimer
F. Mazzoni, M. Pasquini, G. Pietraperzia, M. Becucci
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Nuclear spin–spin coupling anisotropy in the van der Waals-bonded 129Xe dimer
Jukka Jokisaari, Juha Vaara
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations
Ondřej Svoboda, Daniel Hollas, Milan Ončák, Petr Slavíček
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
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
Intramolecular halogen–halogen bonds?
Mikael P. Johansson, Marcel Swart
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 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
A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster
Jon M. Azpiroz, Jon M. Matxain, Ivan Infante, Xabier Lopez, Jesus M. Ugalde
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
Adsorption of nucleobase pairs on hexagonal boron nitride sheet: hydrogen bonding versus stacking
Ning Ding, Xiangfeng Chen, Chi-Man Lawrence Wu, Hui Li
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 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
Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum
Minna Patanen, Christophe Nicolas, Xiao-Jing Liu, Oksana Travnikova and Catalin Miron
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem
Néstor F. Aguirre, Pablo Villarreal, Gerardo Delgado-Barrio, Alexander O. Mitrushchenkov and María Pilar de Lara-Castells
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
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
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
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
On the directionality of halogen bonding
Stefan M. Huber, Joseph D. Scanlon, Elisa Jimenez-Izal, Jesus M. Ugalde and Ivan Infante
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 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
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
Size-dependent Auger spectra and two-hole Coulomb interaction of small supported Cu-clusters
S. Peters, S. Peredkov, M. Neeb, W. Eberhardt,  M. Al-Hada
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Photoelectron spectroscopy of aromatic compound clusters of the B12 all-boron benzene: B12Au and B12(BO)
Hui Bai, Hua-Jin Zhai, Si-Dian Li, Lai-Sheng Wang
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
Ultrafast excited state dynamics of trans-[4-(4′-dimethylaminostyryl)] pyridine N-oxide in solution: femtosecond fluorescence up-conversion and theoretical calculations
Anna Szemik-Hojniak, Irena Deperasińska, Krzysztof Oberda, Yuval Erez, Dan Huppert, Yakov P. Nizhnik
Phys. Chem. Chem. Phys., Vol: 15, No: 24 , published: 28 June 2013
Band Gap Engineering of BN Sheets by Interlayer Dihydrogen Bonding and Electric Field Control
Qing Tang, Zhen Zhou, Panwen Shen, Zhongfang Chen
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Controlling the π-Stacking Behavior of Pyrene Derivatives: Influence of H-Bonding and Steric Effects in Different States of Aggregation
Andreas T. Haedler, Holger Misslitz, Christian Buehlmeyer, Rodrigo Q. Albuquerque, Anna Köhler,  Hans-Werner Schmidt
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Evaluating the COSMO-RS Method for Modeling Hydrogen Bonding in Solution
Sofja Tshepelevitsh, Merit Oss, Astrid Pung,  Ivo Leito
ChemPhysChem., Vol: 14, No: 9 , published: 24 June 2013
Intramolecular hydrogen-bonding activation in cysteines: a new effective radical scavenger
Luisa Haya, Iñaki Osante, Ana M. Mainar, Carlos Cativiela and Jose S. Urieta
Phys. Chem. Chem. Phys., Vol: 15, No: 23 , published: 21 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
Density functional theoretical investigation on structure, optical response and hydrogen adsorption properties of B9/metal–B9 clusters
Swastika Banerjee, Ganga Periyasamy, Swapan K. Pati
Phys. Chem. Chem. Phys., Vol: 15, No: 21 , published: 07 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
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
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
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
Structure and energetics of gas phase halogen-bonding in mono-, bi-, and tri-dentate anion receptors as studied by BIRD
Elizabeth A. L. Gillis, Maria Demireva, Mohammed G. Sarwar, Michael G. Chudzinski, Mark S. Taylor, Evan R. Williams, Travis D. Fridgen
Phys. Chem. Chem. Phys., Vol: 15, No: 20 , published: 28 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
Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities
Andreas Klamt, Jens Reinisch, Frank Eckert, Jérôme Graton, Jean-Yves Le Questel
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores
Yi Lin Yang, Yu-Chieh Ho, Yuri A. Dyakov, Wen-Hsin Hsu, Chi-Kung Ni, Yi-Lun Sun, Wan-Chen Tsai, Wei-Ping Hu
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Hydrogen and halogen bonds are ruled by the same mechanisms
Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
Alex Domingo, Martin Vérot, Fernando Mota, Coen de Graaf, Juan J. Novoa, Vincent Robert
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
Similarities and Differences in the Optical Response of Perylene-Based Hetero-Bichromophores and Their Monomeric Units
Ulrike Selig, Patrick Nuernberger, Volker Dehm, Volker Settels, Marcel Gsänger, Bernd Engels, Frank Würthner, Tobias Brixner
ChemPhysChem., Vol: 14, No: 7 , published: 10 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
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
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
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
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
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
Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster
Vu Thi Ngan, Kristine Pierloot, Minh Tho Nguyen
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
Energetic contribution to hydration shells in one-dimensional aqueous electrolyte solution by anomalous hydrogen bonds
Tomonori Ohba, Hirofumi Kanoh
Phys. Chem. Chem. Phys., Vol: 15, No: 15 , published: 21 April 2013
An Interplay of Cooperativity between Cation⋅⋅⋅π, Anion⋅⋅⋅π and C[BOND]H⋅⋅⋅Anion Interactions
Tarun K. Mandal, Siddhartha Samanta, Sourav Chakraborty,  Ayan Datta
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Electron Transfer between Hydrogen-Bonded Pyridylphenols and a Photoexcited Rhenium(I) Complex
William Herzog,  Catherine Bronner, Susanne Löffler, Bice He, Daniel Kratzert, Dietmar Stalke,  Andreas Hauser, Oliver S. Wenger
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Electron Transfer between Hydrogen-Bonded Pyridylphenols and a Photoexcited Rhenium(I) Complex
William Herzog, Catherine Bronner, Susanne Löffler, Bice He, Daniel Kratzert, Dietmar Stalke, Andreas Hauser, Oliver S. Wenger
ChemPhysChem., Vol: 14, No: 6 , published: 15 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
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
Bare Clusters Derived from Protein Templates: Au25+, Au38+ and Au102+
Ananya Baksi, Thalappil Pradeep, Bokwon Yoon, Constantine Yannouleas,  Uzi Landman
ChemPhysChem., Vol: 14, No: 6 , published: 15 April 2013
Supramolecular Cl⋅⋅⋅H and O⋅⋅⋅H Interactions in Self-Assembled 1,5-Dichloroanthraquinone Layers on Au(111)
Seung-Kyun Noh, Jeong Heum Jeon, Won Jun Jang, Howon Kim, Soon-Hyeong Lee, Min Wook Lee, Jhinhwan Lee, Seungwu Han, Se-Jong Kahng
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
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
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
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
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
Moving on from F+H2: The More Challenging Reaction between Atomic Fluorine and Methylamine
Hao Feng, Weiguo Sun, Yaoming Xie, Henry F. Schaefer III
ChemPhysChem., Vol: 14, No: 5 , published: 02 April 2013
The Occurrence of π Molecular Orbitals in Planar Boron Clusters
Yuto Nakagami, Nobu-Yuki Suzuki, Rika Sekine, Taisuke Matsuura, Jun-ichi Aihara
Bull. Chem. Soc. Jpn., Vol: 85, 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
The C–IX halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation
Hui Wang, Xiao Ran Zhao and Wei Jun Jin
Phys. Chem. Chem. Phys., Vol: 15, No: 12 , published: 28 March 2013
The insertion of gas molecules into polyhedral oligomeric silsesquioxane (POSS) cages: understanding the energy of insertion using quantum chemical calculations
A. A. Skelton and J. R. Fried
Phys. Chem. Chem. Phys., Vol: 15, No: 12 , published: 28 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
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
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
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
Influence of Group 10 Metals on the Growth and Subsequent Coulomb Explosion of Small Silicon Clusters under Strong Light Pulses
Matt W. Ross, A. W. Castleman Jr.
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
Revealing the Subtle Interplay of Thermal and Quantum Fluctuation Effects on Contact Ion Pairing in Microsolvated HCl
Łukasz Walewski, Harald Forbert, Dominik Marx
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
What Molecular Features Govern the Mechanism of Supramolecular Polymerization?
Chidambar Kulkarni, Sundaram Balasubramanian, Subi J. George
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
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
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
Competition between Hydrogen Bonds and Lewis Acid-Base Interactions in the Equilibria between Bis(pentafluorophenyl)borinic Acid and Pyridine: Insights from NMR, Diffractometric and Computational Studies
Maggioni Daniela, Beringhelli Tiziana, D' Alfonso Guiseppe, Malatesta Maria Carlotta, Mercandelli Pierluigi, Donghi Daniela
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction
Borissova Alexandra O., Lyssenko Konstantin A., Gurinov Andrey A., Shenderovich Ilya G.
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
A TT Dinucleotide with a Nonionic Silyl Backbone: Impact on Conformation and H-Bond Mediated Base Pairing as Studied by Low-Temperature NMR
Basílio Janke Eline M.,  Weisz Klaus
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
Del Bene Janet Elaine, Alkorta Ibon,  Sánchez-Sanz Goar,  Elguero José
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
The Structure and Dynamic Properties of 1H-Pyrazole-4-Carboxylic Acids in the Solid State
Infantes Lourdes,  García  M. Ángeles,  López Concepción,  Claramunt Rosa M.,  Elguero José
Z. phys. Chem., Vol: 227, No: 6-7 , published: 01 March 2013
Acridine – a Promising Fluorescence Probe of Non-Covalent Molecular Interactions
Rozhkova Yulia, Gurinov Andrey A.,  Tolstoy Peter M., Denisov Gleb S.,  Shenderovich Ilya G.,  Korotkov Valentin Ivanovich
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
Observation of a Hydrogen-Bonded 3D Structure of Crystalline Glycerol
Takahiro Kusukawa, Genki Niwa, Takato Sasaki, Ryosuke Oosawa, Wataru Himeno, Masahiro Kato
Bull. Chem. Soc. Jpn., Vol: 86, No: 3 , published: 01 March 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
The solvent effect on the luminescence of silver nanoclusters
Yang Li, Xumei Wang, Shuping Xu, Weiqing Xu
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
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
EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology
Bogdan Frecus, Zilvinas Rinkevicius, N. Arul Murugan, Olav Vahtras, Jacob Kongsted, Hans Ågren
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
Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization
Robert W. Góra, Michał Maj, Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 15, No: 7 , published: 21 February 2013
van der Waals coefficients for systems with ultracold polar alkali-metal molecules
P. S. Żuchowski, M. Kosicki, M. Kodrycka, and P. Soldán
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 87, No: 2 , published: 19 February 2013
Tin clusters formed by fundamental units: a potential way to assemble tin nanowires
Haisheng Li, Weiguang Chen, Fei Wang, Q. Sun, Z. X. Guo, Y. Jia
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Water clusters to nanodrops: a tight-binding density functional study
Pere Miró, Christopher J. Cramer
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
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
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
Hydrogen bonding network of truxenone on a graphite surface studied with scanning tunneling microscopy and theoretical computation
Zhi-Yong Yang, Yuan Tao, Ting Chen, Hui-Juan Yan, Zhi-Xiang Wang
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 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
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
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
Theory of the transition from sequential to concerted electrochemical proton–electron transfer
Marc T. M. Koper
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?
Jules Tshishimbi Muya, Erwin Lijnen, Minh Tho Nguyen, Arnout Ceulemans
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
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
Cooperation of Hydrogen-Bond and Charge-Transfer Interactions in Molecular Complexes in the Solid State
Yasushi Morita, Tsuyoshi Murata, Kazuhiro Nakasuji
Bull. Chem. Soc. Jpn., Vol: 86, No: 2 , published: 01 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
Visualization of clusters in polymer electrolyte membranes by electron microscopy
Sergey Yakovlev, Kenneth H. Downing
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models
Alberto Baggioli, Orlando Crescenzi, Martin J. Field, Franca Castiglione, Guido Raos
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 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
Sodium-doping as a reference to study the influence of intracluster chemistry on the fragmentation of weakly-bound clusters upon vacuum ultraviolet photoionization
Jessica H. Litman, Bruce L. Yoder, Bernhard Schläppi, Ruth Signorell
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
On heterogeneity in fluorescent few-atom silver nanoclusters
Isabel Díez, Robin H. A. Ras, Mykola I. Kanyuk, Alexander P. Demchenko
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 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
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
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
Nitrogen dioxide at the air–water interface: trapping, absorption, and solvation in the bulk and at the surface
Garold Murdachaew, Mychel E. Varner, Leon F. Phillips, Barbara J. Finlayson-Pitts, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution
Johannes Niskanen, N. Arul Murugan, Zilvinas Rinkevicius, Olav Vahtras, Cui Li, Susanna Monti, Vincenzo Carravetta, Hans Ågren
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
Modulation of excimer formation of 9-(dicyano-vinyl)julolidine by the macrocyclic hosts
Krishna Gavvala, Wilbee D. Sasikala, Abhigyan Sengupta, Siddhi A. Dalvi, Arnab Mukherjee, Partha Hazra
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 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
Cationic Complexes of Hydrogen with Helium
Peter Bartl, Christian Leidlmair, Stephan Denifl, Paul Scheier, Olof Echt
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Parallel Interactions at Large Horizontal Displacement in Pyridine–Pyridine and Benzene–Pyridine Dimers
Dragan B. Ninković, Jelena M. Andrić, Snežana D. Zarić
ChemPhysChem., Vol: 14, 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
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
The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications
Shugui Hua, Wei Li, Shuhua Li
ChemPhysChem., Vol: 14, No: 1 , published: 01 January 2013
Photoinduced Triplet–Triplet Energy Transfer in a 2-Ureido-4(1H)-Pyrimidinone-Bridged, Quadruply Hydrogen-Bonded Ferrocene–Fullerene Assembly
Ke Feng, Mao-Lin Yu, Su-Min Wang, Ge-Xia Wang, Chen-Ho Tung, Li-Zhu Wu
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
van der Waals interaction as a summable asymptotic series
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Stephen Glindmeyer, and Gabor I. Csonka
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 26 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
A new ab initio potential energy surface for the collisional excitation of O2 by H2
Yulia Kalugina, Otoniel Denis Alpizar, Thierry Stoecklin, François Lique
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
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
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
Nature of the attractive interaction between proton acceptors and organic ring systems
Emmanuel Arras, Ari Paavo Seitsonen, Florian Klappenberger, Johannes V. Barth
Phys. Chem. Chem. Phys., Vol: 14, No: 46 , published: 14 December 2012
The structure and formation of hydrogen-bonded molecular networks on Au(111) surfaces revealed by scanning tunnelling and torsional-tapping atomic force microscopy
Vladimir V. Korolkov, Nic Mullin, Stephanie Allen, Clive J. Roberts, Jamie K. Hobbs, Saul J. B. Tendler
Phys. Chem. Chem. Phys., Vol: 14, No: 45 , published: 05 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
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
Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
Erika A. Cobar, Paul R. Horn, Robert G. Bergman, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 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
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
Evidence of Photoinduced Charge Separation in the Metal–Organic Framework MIL-125(Ti)-NH2
Maykel de Miguel, Mrs. Florence Ragon, Thomas Devic, Christian Serre, Patricia Horcajada, Hermenegildo García
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
Optoelectronic properties of (ZnO)60 isomers
Claudia Caddeo, Giuliano Malloci, Filippo De Angelis, Luciano Colombo, Alessandro Mattoni
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
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
Kinetics of Coupled Double Proton and Deuteron Transfer in Hydrogen-Bonded Ribbons of Crystalline Pyrazole-4-carboxylic Acid
Verónica Torres, Juan-Miguel Lopez, Uwe Langer, Gerd Buntkowsky, Hans-Martin Vieth, José Elguero, Hans-Heinrich Limbach
Z. phys. Chem., Vol: 226, No: 11-12 , 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
Concerted proton migration along short hydrogen bonded water bridges in bipyridine–water clusters
Alexey Sergeevich Zatula, Mauritz Johan Ryding, Einar Uggerud
Phys. Chem. Chem. Phys., Vol: 14, No: 40 , published: 28 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
Geometrical requirements for transition-metal-centered aromatic boron wheels: the case of VB10
Wei-Li Li, Constantin Romanescu, Zachary A. Piazza, Lai-Sheng Wang
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
The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: ab initio molecular dynamic simulation study
Ming-Kang Tsai, Jer-Lai Kuo, Jian-Ming Lu
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
Tetrathiafulvalene-Fused Porphyrins via Quinoxaline Linkers: Symmetric and Asymmetric Donor–Acceptor Systems
Hongpeng Jia, Belinda Schmid, Shi-Xia Liu, Michael Jaggi, Philippe Monbaron, Sheshanath V. Bhosale , Shadi Rivadehi, Steven J. Langford, Lionel Sanguinet, Eric Levillain, Mohamed E. El-Khouly, Ysushi Morita, Shunichi Fukuzumi, Silvio Decurtins
ChemPhysChem., Vol: 13, No: 14 , published: 08 October 2012
Two Chloride Monohydrates Trapped in a Hydrophobic Pocket
Owen J. Curnow,  Robert G. A. R. Maclagan
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
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
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
Electronic excitations of C60 aggregates
A. L. Montero-Alejo, E. Menéndez-Proupin, M. E. Fuentes, A. Delgado, F.-P. Montforts, L. A. Montero-Cabrera, J. M. García de la Vega
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Photoinduced water splitting with oxotitanium porphyrin: a computational study
Andrzej L. Sobolewski, Wolfgang Domcke
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Внутрикластерные реакции, индуцированные в кластерах (CF3 I)n фемтосекундным УФ-излучением
Апатин В.М., Компанец В.О., Лохман В.Н., Огурок В.Н., Пойдашев Д.Г., Рябов Е.А., Чекалин С.В.
Ж. эксперим. и теор. физ., Vol: 142, No: 4 , 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
On the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibrium
Annia Galano, Juan Raúl Alvarez-Idaboy
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
Igor Ying Zhang, Xin Xu
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
Multi-electron dissociative ionization of clusters under picosecond and femtosecond laser irradiation: the case of alkyl-halide clusters
Gabriel Karras,  Constantine Kosmidis
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
Dynamics and thermodynamics of water around EcoRI bound to a minimally mutated DNA chain
Vigneshwar Ramakrishnan, Raj Rajagopalan
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Drug nano-domains in spray-dried ibuprofen–silica microspheres
Mohamed Fatnassi, Corine Tourné-Péteilh, Tzonka Mineva, Jean-Marie Devoisselle, Philippe Gaveau, Franck Fayon, Bruno Alonso
Phys. Chem. Chem. Phys., Vol: 14, No: 35 , published: 21 September 2012
Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by 35Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction
Yasuhiro Tobu, Ryuichi Ikeda, Taka-aki Nihei, Kazuma Gotoh, Hiroyuki Ishida, Tetsuo Asaji
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
Spatial separation of state- and size-selected neutral clusters
Sebastian Trippel, Yuan-Pin Chang, Stephan Stern, Terry Mullins, Lotte Holmegaard, and Jochen Küpper
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 10 September 2012
Hydrogen-bonded assembly of methanol on Cu(111)
Timothy J. Lawton, Javier Carrasco, Ashleigh E. Baber, Angelos Michaelides, E. Charles H. Sykes
Phys. Chem. Chem. Phys., Vol: 14, No: 33 , published: 07 September 2012
Explosion, ion acceleration, and molecular fragmentation of methane clusters in the pulsed beam of a free-electron laser
B. Iwan, J. Andreasson, M. Bergh, S. Schorb, H. Thomas, D. Rupp, T. Gorkhover, M. Adolph, T. Möller, C. Bostedt, J. Hajdu, and N. Tîmneanu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 3 , published: 04 September 2012
The influence of water molecule coordination to a metal ion on water hydrogen bonds
Jelena M. Andrić, Goran V. Janjić, Dragan B. Ninković, Snežana D. Zarić
Phys. Chem. Chem. Phys., Vol: 14, No: 31 , published: 21 August 2012
Experimental and theoretical studies on hydrogen bond-promoted fixation of carbon dioxide and epoxides in cyclic carbonates
Jin-Quan Wang, Jian Sun, Wei-Guo Cheng, Kun Dong, Xiang-Ping Zhang, Suo-Jiang Zhang
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
Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation
Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo, Jeng-Da Chai
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives
Habtamu Z. Beneberu, Yong-Hui Tian, Miklos Kertesz
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Single molecule studies of calix[4]arene-linked perylene bisimide dimers: relationship between blinking, lifetime and/or spectral fluctuations
Abey Issac, Richard Hildner, Dominique Ernst, Catharina Hippius, Frank Würthner, Jürgen Köhler
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Cooperative effects at water–crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initiomolecular dynamics study
Federico Musso, Pierre Mignon, Piero Ugliengo, Mariona Sodupe
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems
Sudip Pan, Gabriel Merino, Pratim K. Chattaraj
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid—a combined crystallographic and spectroscopic study
René Moré, Mirko Scholz, Gehard Busse, Lennart Busse, Carsten Paulmann, Martin Tolkiehn, Simone Techert
Phys. Chem. Chem. Phys., Vol: 14, No: 29 , published: 07 August 2012
Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms
Oleg A. Filippov, Natalia V. Belkova, Lina M. Epstein, Agusti Lledos, Elena S. Shubina
ChemPhysChem., Vol: 13, No: 11 , published: 06 August 2012
Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium
D. Schebarchov and N. Gaston
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Limitations of high-intensity soft X-ray laser fields for the characterisation of water chemistry: Coulomb explosion of the octamer water cluster
Andrea Debnarova, Simone Techert and Stefan Schmatz
Phys. Chem. Chem. Phys., Vol: 14, No: 27 , published: 21 July 2012
Structure and reactivity of small particles: from clusters to aerosols
Vlasta Bonačić-Koutecký and Thorsten M. Bernhardt
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Gas phase metal cluster model systems for heterogeneous catalysis
Sandra M. Lang and Thorsten M. Bernhardt
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
Silver cluster–biomolecule hybrids: from basics towards sensors
Vlasta Bonačić-Koutecký, Alexander Kulesza, Lars Gell, Roland Mitrić, Rodolphe Antoine, Franck Bertorelle, Ramzi Hamouda, Driss Rayane, Michel Broyer, Thibault Tabarin and Philippe Dugourd
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Theoretical study of structural and optical properties of noble metal cluster–dipeptide hybrids at defect centers of MgO
Alexander Kulesza, Roland Mitrić and Vlasta Bonačić-Koutecký
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Photoelectron spectroscopy of silicon doped gold and silver cluster anions
Kiran Majer and Bernd v. Issendorff
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
Gas-to-solid shift of C 1s-excited benzene
R. Flesch, E. Serdaroglu, F. Blobner, P. Feulner, X. O. Brykalova, A. A. Pavlychev, N. Kosugi and E. Rühl
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Anion photoelectron spectroscopy of germanium and tin clusters containing a transition- or lanthanide-metal atom; MGen (n = 8–20) and MSnn (n = 15–17) (M = Sc–V, Y–Nb, and Lu–Ta)
Junko Atobe, Kiichirou Koyasu, Shunsuke Furuse and Atsushi Nakajima
Phys. Chem. Chem. Phys., Vol: 14, No: 26 , published: 14 July 2012
Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters
Viktoriya Poterya, Lukáš Šištík, Petr Slavíček and Michal Fárník
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
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
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
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
On the fluorescence of methyl salicylate: the significance of its IMHB
J. Catalán
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Spectral deciphering of the interaction between an intramolecular hydrogen bonded ESIPT drug, 3,5-dichlorosalicylic acid, and a model transport protein
Bijan Kumar Paul, Debarati Ray and Nikhil Guchhait
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
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
Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution
Jeffrey R. Reimers and Zheng-Li Cai
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 bond effects in the ground and excited singlet states of 4H-1-benzopyrane-4-thione in water—theory and experiment
Ewa Krystkowiak, Jacek Koput and Andrzej Maciejewski
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
Effect of hydrogen-bonding on the excited-state reactivity of fullerene derivatives and its impact on the control of the emission polarisation from photopolic single crystals
Guillaume Raffy, Debdas Ray, Cheng-Che Chu, André Del Guerzo and Dario M. Bassani
Phys. Chem. Chem. Phys., Vol: 14, No: 25 , published: 07 July 2012
Межмолекулярные взаимодействия и фотопроцессы в молекулярных системах
Артюхов В.Я., Майер Г.В.
Изв. вузов. Физ., Vol: 55, No: 7 , published: 01 July 2012
DFT Study on Hydrogen-Bond-Enhanced Aromaticity/Antiaromaticity of the Rings Involved in the π-Conjugated Hydrogen-Bond System: 3-Hydroxy-2H-benzocyclo(propen and penten)-2-ones and 6-Hydroxy-5H-benzocyclohepten-5-one
Fumio Imashiro
Bull. Chem. Soc. Jpn., Vol: 85, No: 7 , published: 01 July 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
On the Electrochemistry and Spectroelectrochemistry of Small Model Star-Shaped Compounds: 1,3,5-Triaryl-1-Methoxybenzenes and 2,4,6-Triaryl-1,3,5-Trimethoxybenzenes
Peter Rapta , Vladimír Lukeš ,  Krzysztof R. Idzik ,  Rainer Beckert, Lothar Dunsch
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
Does Water Affect the Acidity of Surfaces? The Proton-Donating Ability of Silanol and Carboxylic Acid Groups at Mesoporous Silica
Andrey A. Gurinov,  Daniel Mauder,  Dilek Akcakayiran,  Gerhard H. Findenegg, Ilya G. Shenderovich
ChemPhysChem., Vol: 13, No: 9 , published: 18 June 2012
Electronic charging of non-metallic clusters: size-selected MoxSy clusters supported on an ultrathin alumina film on NiAl(110)
Jing Zhou, Jia Zhou, Nicholas Camillone and Michael G. White
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
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
Hannah R. Leverentz, Katie A. Maerzke, Samuel J. Keasler, J. Ilja Siepmann and Donald G. Truhlar
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
John M. Herbert, Leif D. Jacobson, Ka Un Lao and Mary A. Rohrdanz
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 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
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
Spencer R. Pruitt, Matthew A. Addicoat, Michael A. Collins and Mark S. Gordon
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms
Suehiro Iwata
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
Magic Pairs and Structural Transitions in Binary Metallic Clusters
Liviu-Cristian Cune
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
Synthesis and characterisation of a novel copper(II) complex of the tridentate Schiff base derived from salicylaldehyde and valine
Rajib Lal De, Jaydeep Mukherjee, Mahuya Mandal, Lovely Roy, Rajib Kumar De
J. Indian Chem. Soc., Vol: 89, 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
Structural, electronic, optical, and chiroptical properties of small thiolated gold clusters: the case of Au6 and Au8 cores protected with dimer [Au2(SR)3] and trimer [Au3(SR)4)] motifs
Alfredo Tlahuice and Ignacio L. Garzón
Phys. Chem. Chem. Phys., Vol: 14, No: 20 , published: 28 May 2012
The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients
Michael H. Abraham and William E. Acree
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
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
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
Glycine in 1-Butyl-3-Methylimidazolium Acetate and Trifluoroacetate Ionic Liquids: Effect of Fluorination and Hydrogen Bonding
Ajda Podgoršek, Marina Macchiagodena, Fabio Ramondo,  Margarida F. Costa Gomes, Agílio A. H. Pádua
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
Determination of Hydrogen-Bond-Accepting and -Donating Abilities of Ionic Liquids with Halogeno Complex Anions by Means of 1H NMR Spectroscopy
Ralf Lungwitz,  Stefan Spange
ChemPhysChem., Vol: 13, No: 7 , published: 14 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
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
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
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
Vicinage effect for hydrogen clusters in Si3N4 and SiO2
A. L'Hoir, C. Cohen, J. J. Ganem, I. Trimaille, I. C. Vickridge, and S. M. Shubeita
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 4 , published: 27 April 2012
Interatomic Coulombic decay of fixed-in-space neon dimers
S. K. Semenov, K. Kreidi, T. Jahnke, Th. Weber, T. Havermeier, R. E. Grisenti, X. Liu, Y. Morisita, L. Ph. H. Schmidt, M. S. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, H. K. Kim, K. Ueda, A. Czasch, O. Jagutzki, N. A. Cherepkov, and R. Dörner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 4 , published: 24 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
Structural Competition between Halogen Bonds and Lone-Pair⋅⋅⋅π Interactions in Solution
Ning Ma,  Yu Zhang,  Baoming Ji,  Anmin Tian, Weizhou Wang
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds
Ignasi Mata, Ibon Alkorta, Elies Molins, Enrique Espinosa
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Interplay between H-Bonding and Alkyl-Chain Ordering in Self-Assembly of Monodendritic L-Alanine Derivatives
Denis V. Anokhin , Jānis Lejnieks, Ahmed Mourran, Xiaomin Zhu,  Helmut Keul,  Martin Möller,  Oleg Konovalov,  Natalia Erina,  Dimitri A. Ivanov
ChemPhysChem., Vol: 13, No: 6 , published: 23 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
Размер гетерогенных кластеров при конденсации смесей Ar-Kr в сверхзвуковой струе
Данильченко А.Г., Коваленко С.И., Конотоп А.П., Самоваров В.Н.
Письма в ЖТФ, Vol: 38, No: 7 , published: 12 April 2012
Azafullerene C59N–Phthalocyanine Dyad: Synthesis, Characterisation and Photoinduced Electron Transfer
Georgios Rotas, Jenni Ranta, Alexander Efimov, Marja Niemi, Helge Lemmetyinen, Nikolai Tkachenko, Nikos Tagmatarchis
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
A DFT Study of the Structures of Aux Clusters on a CeO2(111) Surface
Bo-Tao Teng, Feng-Min Wu,  Wei-Xin Huang,  Xiao-Dong Wen,  Lei-Hong Zhao, Meng-Fei Luo
ChemPhysChem., Vol: 13, No: 5 , published: 10 April 2012
Structures and Reactivity of Oxygen-Rich Scandium Cluster Anions ScO3–5
Li-Hua Tian, Yan-Xia Zhao, Xiao-Nan Wu, Xun-Lei Ding,  Sheng-Gui He, Tong-Mei Ma
ChemPhysChem., Vol: 13, No: 5 , published: 10 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
A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures
Tim S. Totton, Alston J. Misquitta and Markus Kraft
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Catalytic reactions on neutral Rh oxide clusters more efficient than on neutral Rh clusters
Akira Yamada, Ken Miyajima and Fumitaka Mafuné
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
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
On the structure of the Au18(SR)14cluster
Alfredo Tlahuice and Ignacio L. Garzón
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Redefining solubility parameters: the partial solvation parameters
Costas Panayiotou
Phys. Chem. Chem. Phys., Vol: 14, No: 11 , published: 21 March 2012
Structures and energetics of electrosprayed uracilnCa2+ clusters (n = 14–4) in the gas phase
Elizabeth A. L. Gillis, Maria Demireva, Kaushik Nanda, Gregory Beran, Evan R. Williams,  Travis D. Fridgen
Phys. Chem. Chem. Phys., Vol: 14, No: 10 , published: 14 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
On similarity of hydrogen-bonded networks in liquid formamide and water as revealed in the static dielectric studies
Jan Jadżyn and Jolanta Świergiel
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Photochemistry of (CH3SCH3) n and (CH3SSCH3) n clusters at 355 and 532 nm using time-of-flight mass spectrometer
P. Sharma, S. Das, P. M. Badani, R. K. Vatsa
Indian J. Phys., Vol: 86, No: 3 , published: 01 March 2012
Molecular Motions and Hydrogen-Bonding Networks in (o-Aminoanilinium)–(Crown Ethers)–[PMo12O40]4− Crystals
Daigoro Endo, Tomoyuki Akutagawa, Kazuya Kubo, Shin-ichiro Noro, Leroy Cronin, Takayoshi Nakamura
Bull. Chem. Soc. Jpn., Vol: 85, No: 3 , published: 01 March 2012
Intermolecular structure on binary complexes of water with phenylacetylene and its substituted analogs: a combined spectroscopic and ab initio investigation
S. Maity, G. Naresh Patwari
Indian J. Phys., Vol: 86, No: 3 , published: 01 March 2012
Preparation and properties of two polymorphic modifications of β-hydroxysulfoxide of the pinane series
A. V. Aref’ev, V. A. Startsev, L. E. Nikitina, O. A. Lodochnikova, E. N. Klimovitskii, A. E. Klimovitskii
Ж. общ. химии, Vol: 82, No: 3 , published: 01 March 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
Structural basis for the temperature-induced transition of D-amino acid oxidase from pig kidney revealed by molecular dynamic simulation and photo-induced electron transfer
Arthit Nueangaudom, Kiattisak Lugsanangarm, Somsak Pianwanit, Sirirat Kokpol, Nadtanet Nunthaboot and Fumio Tanaka
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
A computational proposal for the experimentally observed discriminatory behavior of hypoxanthine, a weak universal nucleobase
Lesley R. Rutledge and Stacey D. Wetmore
Phys. Chem. Chem. Phys., Vol: 14, No: 8 , published: 28 February 2012
s-wave-scattering resonances induced by dipolar interactions of polar molecules
Zhe-Yu Shi, Ran Qi, and Hui Zhai
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 2 , published: 27 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
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
Intermolecular acetaldehyde and dimethoxymethane formation mechanisms via ethenol and methoxymethylene precursors in reactions of atomic carbon with methanol: a computational study
Yavuz Dede,  Ilker Ozkan
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen–Chalcogen Contacts and Chiral Discrimination
Dr. Goar Sánchez-Sanz, Dr. Cristina Trujillo, Prof. Ibon Alkorta and Prof. José Elguero
ChemPhysChem., Vol: 13, No: 2 , published: 19 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
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
Модель кооперативного характера водородной связи в воде
Иванов-Омский В.И., Звонарева Т.К.
Письма в ЖТФ, Vol: 38, No: 3 , published: 12 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
Nature of Hydrogen Bond in Water
Makhlaichuk P.V., Malomuzh M.P., Zhyganiuk I.V.
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
Hydrogen bonding of water in 3-methylpyridine studied by O 1s X-ray emission and absorption spectroscopy
Hidemi Arai, Yuka Horikawa, Koichiro Sadakane, Takashi Tokushima, Yoshihisa Harada, Yasunori Senba, Haruhiko Ohashi, Yasutaka Takata,  Shik Shin
Phys. Chem. Chem. Phys., Vol: 14, No: 5 , published: 07 February 2012
Toward an Atomic-Level Understanding of Size-Specific Properties of Protected and Stabilized Gold Clusters
Tatsuya Tsukuda
Bull. Chem. Soc. Jpn., Vol: 85, No: 2 , published: 01 February 2012
Dynamical Electron Mechanism of Double Proton Transfer in Formic Acid Dimer
Michihiro Okuyama, Kazuo Takatsuka
Bull. Chem. Soc. Jpn., Vol: 85, 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
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
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
Local heterogeneous dynamics of water around lysozyme: a computer simulation study
Sudipta Kumar Sinha and Sanjoy Bandyopadhyay
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Polarization charge densities provide a predictive quantification of hydrogen bond energies
Andreas Klamt, Jens Reinisch, Frank Eckert, Arnim Hellweg and Michael Diedenhofen
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Random-phase-approximation correlation method including exchange interactions
Andreas Heßelmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 25 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
Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4)
S. Neelamraju, J. C. Schön, K. Doll and M. Jansen
Phys. Chem. Chem. Phys., Vol: 14, No: 3 , published: 19 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
Inhibited Phenol Ionization in Reverse Micelles: Confinement Effect at the Nanometer Scale
O. Fernando Silva,  Mariana A. Fernández,  Juana J. Silber,  Rita H. de Rossi,  N. Mariano Correa
ChemPhysChem., Vol: 13, No: 1 , published: 16 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
Retardation turns the van der Waals attraction into a Casimir repulsion as close as 3 nm
Mathias Boström, Bo E. Sernelius, Iver Brevik, and Barry W. Ninham
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 85, No: 1 , published: 10 January 2012
A computational study of organic polyradicals stabilized by chromium atoms
Ka-Un Lao, Pei-Kang Tsou, Timm Lankau and Chin-Hui Yu
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
On the role of thermal activation in selective photochemistry: mechanistic insight into the oxidation of propene on the V4O11 cluster
ёShaohui Li, Juri Demuth, Aldo Mirabal, Ludger Wöste and Torsten Siebert
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Structures of medium sized tin cluster anions
Anne Wiesel, Nedko Drebov, Thomas Rapps, Reinhart Ahlrichs, Ulrike Schwarz, Rebecca Kelting, Patrick Weis, Manfred M. Kappes and Detlef Schooss
Phys. Chem. Chem. Phys., Vol: 14, No: 1 , published: 07 January 2012
Evaluation of dielectric parameters of hydrogen bonded complexes using Huysken–Craco, Palit and Onsager’s methods: tri-n-butyl phosphate (TBP) with aliphatic alcohols
S. K. Dash, T. Karunamoy, B. Dalai, B. B. Swain
Indian J. Phys., Vol: 86, No: 1 , published: 01 January 2012
A survey of the potential energy surface for the (benzene)13 cluster
Dwaipayan Chakrabarti, Tim S. Totton, Markus Kraft and David J. Wales
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
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
Perfectly planar concentric π-aromatic B18H3, B18H4, B18H5+, and B18H62+ with [10]annulene character
Qiang Chen, Hui Bai, Jin-Chang Guo, Chang-Qing Miao and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
All-metal aromatic clusters M42 (M = B, Al, and Ga). Are π-electrons distortive or not?
Jordi Poater, Ferran Feixas, F. Matthias Bickelhaupt and Miquel Solà
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
GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties
Eva M. Fernández and Luis C. Balbás
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters
Laia Vilà-Nadal, Scott G. Mitchell, Antonio Rodríguez-Fortea, Haralampos N. Miras, Leroy Cronin and Josep M. Poblet
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study
Antonio Bauzá, David Quiñonero, Antonio Frontera and Pere M. Deyà
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
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
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
Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations
Francesco Paesani
Phys. Chem. Chem. Phys., Vol: 13, No: 44 , published: 28 November 2011
Water reorientation dynamics in the first hydration shells of F and I
Jean Boisson, Guillaume Stirnemann, Damien Laage and James T. Hynes
Phys. Chem. Chem. Phys., Vol: 13, No: 44 , published: 28 November 2011
Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength
Guillaume Stirnemann, Santiago Romero-Vargas Castrillón, James T. Hynes, Peter J. Rossky, Pablo G. Debenedetti and Damien Laage
Phys. Chem. Chem. Phys., Vol: 13, No: 44 , published: 28 November 2011
Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional
Matthew J. McGrath, I.-Feng William Kuo and J. Ilja Siepmann
Phys. Chem. Chem. Phys., Vol: 13, No: 44 , published: 28 November 2011
A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures
Vitaly V. Chaban,  Oleg V. Prezhdo
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 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
Accounting for non-optimal interactions in molecular recognition: a study of ion–π complexes using a QM/MM model with a dipole-polarisable MM region
Qiantao Wang,  Richard A. Bryce
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
Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene
Ehud Tsivion,  R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Theoretical studies on interactions between low energy electrons and protein–DNA fragments: valence anions of AT-amino acids side chain complexes
Anna Szyperska, Agnieszka Gajewicz, Kamil Mazurkiewicz, Jerzy Leszczynski,  Janusz Rak
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
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
Static and Dynamic Structures of Phenol/Ar Clusters Studied by Multiresonance Laser Spectroscopy
Shun-ichi Ishiuchi
Bull. Chem. Soc. Jpn., Vol: 84, No: 11 , published: 15 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
Microsolvation of Co2+ and Ni2+ by acetonitrile and water: photodissociation dynamics of M2+(CH3CN)n(H2O)m
Manori Perera, Paul Ganssle and Ricardo B. Metz
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Cluster or periodic, static or dynamic—the challenge of calculating the g tensor of the solid-state glycine radical
Ewald Pauwels, James Asher, Martin Kaupp and Michel Waroquier
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Evidence for hydrogen bond network formation in microsolvated clusters of Pt(CN)42: collision induced dissociation studies of Pt(CN)42−·(H2O)nn = 1–4, and Pt(CN)42−·(MeCN)mm = 1, 2 cluster ions
Edward M. Milner, Michael G. D. Nix and Caroline E. H. Dessent
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
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
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
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
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
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
Electric field-controlled dissociation and association of porphyrin J-aggregates in aqueous solution
Kazuaki Nakata, Takayoshi Kobayashi,  Eiji Tokunaga
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 October 2011
Proton transfer in the hydrogen-bonded chains of lepidocrocite: a computational study
Haibo Guo,  Amanda S. Barnard
Phys. Chem. Chem. Phys., Vol: 13, No: 39 , published: 21 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
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
Why not consider a spherical protein? Implications of backbone hydrogen bonding for protein structure and function
Michal Brylinski, Mu Gao and Jeffrey Skolnick
Phys. Chem. Chem. Phys., Vol: 13, No: 38 , published: 14 October 2011
Reconsideration of the anomalous dielectric behavior of dimethyl sulfoxide in the pure liquid state
Toshiyuki Shikata and Natsuki Sugimoto
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field
Andre Sutrisno, Li Liu, Jun Xu and Yining Huang
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
Remarkable nanoconfinement effects on chemical equilibrium manifested in nucleotide dimerization and H–D exchange reactions
Micha Polak and Leonid Rubinovich
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Studies on the interaction of achiral cationic pseudoisocyanine with chiral metal complexes
Jian Wang, Lixi Zeng, Dongdong Ding, Xiangjun Li, Hui Zhang, Hong Zhao, Jun Fan, Weiguang Zhang and Yujian He
Phys. Chem. Chem. Phys., Vol: 13, No: 37 , published: 07 October 2011
Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3: a density functional theory cluster approach
Ludovic Castro, Aurélien Dommergue, Alexandre Renard, Christophe Ferrari, Alejandro Ramirez-Solis and Laurent Maron
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
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
Correlation effects on the structure and dynamics of the H3O+ hydrate: B3LYP/MM and MP2/MM MD simulations
Thanawat Somtua, Anan Tongraar
Phys. Chem. Chem. Phys., Vol: 13, No: 36 , published: 28 September 2011
Новый метод учета трехчастичных взаимодействий в теории модулей упругости
Ю. М. Гуфан, О. В. Кукин, А. Ю. Смолин
Изв. РАН. Сер. физ., Vol: 75, No: 9 , published: 22 September 2011
Shared solvation of sodium ions in alcohol–water solutions explains the non-ideality of free energy of solvation
Kathrin M. Lange, Ulf Bergmann, Kai F. Hodeck, René Könnecke, Ulrich Schade and Emad F. Aziz
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 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
A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1–15)
A. Subha Mahadevi, Y. Indra Neela and G. Narahari Sastry
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Single-file water in nanopores
Jürgen Köfinger, Gerhard Hummer and Christoph Dellago
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 September 2011
Isomer selective IR-UV depletion spectroscopy of 4-fluorotoluene-NH3: evidence for π-proton-acceptor and linear hydrogen-bonded complexes
Martin C. R. Cockett, Mitsuhiko Miyazaki, Kohei Tanabe and Masaaki Fujii
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 September 2011
Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies
Carlos Randino, Marcin Ziółek, Ricard Gelabert, Juan Angel Organero, Michal Gil, Miquel Moreno, José M. Lluch and Abderrazzak Douhal
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Excited-state N–HS hydrogen bond between indole and dimethyl sulfide: time-dependent density functional theory study
Yufang Liu, Yonggang Yang, Kai Jiang, Deheng Shi and Jinfeng Sun
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Molecular simulation of the binary mixture of 1–1–1–2–tetrafluoroethane and carbon dioxide
Hainam Do, Richard J. Wheatley and Jonathan D. Hirst
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 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
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
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
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
From a localized H3O radical to a delocalized H3O+e solvent-separated pair by sequential hydration
Frank Uhlig, Ondrej Marsalek and Pavel Jungwirth
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
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
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
Experimental and theoretical determination of the accurate CH/π interaction energies in benzene–alkane clusters: correlation between interaction energy and polarizability
Asuka Fujii, Hiromasa Hayashi, Jae Woo Park, Takaki Kazama, Naohiko Mikami and Seiji Tsuzuki
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
Weak hydrogen bonds – strong effects?
W. A. Herrebout and M. A. Suhm
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Weak H-bonds. Comparisons of CHO to NHO in proteins and PHN to direct PN interactions
Steve Scheiner
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 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
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
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
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
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
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
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
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
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
First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds—strong structural effects
Pawel Rodziewicz, Konstanty S. Rutkowski and Bernd Meyer
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
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
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
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
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
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
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
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
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
Covalent networks through on-surface chemistry in ultra-high vacuum: state-of-the-art and recent developments
Grégory Franc, André Gourdon
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
Ab Initio Study of Mixed Clusters of Water and N,N'-dimethylethyleneurea
Bende A., Almásy L.
Укр. фiз. ж., Vol: 56, No: 8 , published: 18 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
Диагностика ранней стадии нагрева кластеров фемтосекундным лазерным импульсом по спектрам полых ионов
Фаенов А.Я., Скобелев И.Ю., Пикуз Т.А., Фортов В.Е., Болдарев А.С., Гасилов В.А., Чен Л.-М., Джанг Л., Яан В.-Ч., Юан Д.-В., Мао Д.-Ю., Ванг Д.-Х., Колган Дж., Абдаллах Дж., мл.
Письма в ЖЭТФ, Vol: 94, No: 3 , published: 10 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
Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations
Todd M. Alam, David Hart and Susan L. B. Rempe
Phys. Chem. Chem. Phys., Vol: 13, No: 30 , published: 29 July 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
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
Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size
Drew F. Parsons, Mathias Boström, Pierandrea Lo Nostro and Barry W. Ninham
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
N. Arul Murugan, Jacob Kongsted, Zilvinas Rinkevicius, Keęstutis Aidas, Kurt V. Mikkelsen and Hans Ågren
Phys. Chem. Chem. Phys., Vol: 13, No: 27 , published: 21 July 2011
Fluorescence correlation spectroscopy evidence for structural heterogeneity in ionic liquids
Jianchang Guo, Gary A. Baker, Patrick C. Hillesheim, Sheng Dai, Robert W. Shaw and Shannon M. Mahurin
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
Proton mobility and stability of water clusters containing the bisulfate anion, HSO4(H2O)n
Alexey S. Zatula, Patrik Urban Andersson, Mauritz Johan Ryding and Einar Uggerud
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 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
Unexpected size distribution of Ba(H2O)n clusters: why is the intensity of the Ba(H2O)1 cluster anomalously low?
Iván Cabanillas–Vidosa, Maximiliano Rossa, Gustavo A. Pino and Juan C. Ferrero
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials
Terry J. Frankcombe and Geert-Jan Kroes
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 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
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
Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods
Petr Slavíček, Michal Fárník
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
Influence of clustering and molecular orbital shapes on the ionization enhancement in ammonia
Scott G. Sayres, Matt W. Ross and A. W. Castleman
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)
Alexander K. H. Weiss, Thomas S. Hofer, Bernhard R. Randolf, Anirban Bhattacharjee, Bernd M. Rode
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
Nature of anion-templated π+–π+ interactions
Inacrist Geronimo, N. Jiten Singh and Kwang S. Kim
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 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
Hydrogen evolution via sunlight water splitting on an artificial butterfly wing architecture
Huihui Liu, QibinZhao, Han Zhou, Jian Ding, Di Zhang, Hanxing Zhu and Tongxiang Fan
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 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
Water whiskers in high electric fields
M. Karahka and H. J. Kreuzer
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
pKa Prediction from an ab initio bond length: part 2—phenols
A. P. Harding and P. L. A. Popelier
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines
A.P. Harding and P.L.A. Popelier
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Changes in energy of three types of hydrogen bonds upon excitation of aminocoumarins determined from absorption solvatochromic experiments
Ewa Krystkowiak and Andrzej Maciejewski
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water
Srinivasa R. Varanasi, Parveen Kumar, Marco Masia, P. Demontis, G. B. Suffritti and S. Yashonath
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 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
The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation
Hiroki Otaki, Koji Ando
Phys. Chem. Chem. Phys., Vol: 13, No: 22 , published: 10 June 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
Characterization of electronically excited states in anionic acetonitrile clusters
Julian Azar, Westin Kurlancheek, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
A 14N nuclear quadrupole resonance study of phase transitions and molecular dynamics in hydrogen bonded organic antiferroelectrics 55DMBP–H2ca and 1,5-NPD–H2ca
Janez Seliger, Veselko Žagar, Tetsuo Asaji, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials
M. H. Karimi-Jafari, M. Ashouri
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Molecular wheel to monocyclic ring transition in boron–carbon mixed clusters C2B6 and C3B5
Timur R. Galeev, Alexander S. Ivanov, Constantin Romanescu, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Charge controlled changes in the cluster and spin dynamics of Sc3N@C80(CF3)2: the flexible spin density distribution and its impact on ESR spectra
Alexey A. Popov and Lothar Dunsch
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , 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
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
Реакции пиразиниевых солей с фенолами: от δH-аддуктов к продуктам SNH и трансформациям в бензо[b]фураны
Е. В. Вербицкий, Ю.А. Квашнин, П.А. Слепухин и др.
Изв. РАН. Сер. хим., Vol: 2011, No: 5 , published: 20 May 2011
H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study
Ondřej Přenosil, Michal Pitoňák, Robert Sedlák, et al.
Z. phys. Chem., Vol: 225, No: 5 , published: 06 May 2011
First principles study of photostability within hydrogen-bonded amino acids
Marco Marazzi, Unai Sancho, Obis Castaño, Luis Manuel Frutos
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
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
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
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
Molybdenum Cluster Halide Compound Mo6Cl12(OH2)2 with Six-Handed Linkage Hydrogen Bonding
Kei Inumaru, Atsushi Anzai, Takashi Kikudome, Momoko Harada, Hiroyuki Sakai, Yusuke Ide, Tsuneji Sano and Shoji Yamanaka
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
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
Необычное направление функционализацин нижнего обода тиакаликс[4]арена: конкуренция реакций алкилирования и переалкилирования
С. Е. Соловьева, Е.В. Попова, А.О. Омран и др.
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
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
Производные 2-аминотиофена в новом синтезе фталимидинов
Ухин Л.Ю., Шепеленко Е.Н., Белоусова Л.В., at al.
Изв. РАН. Сер. хим., Vol: 2011, No: 2 , published: 20 February 2011
Hydrogen bond strength and network structure effects on hydration of non-polar molecules
R. M. Lynden-Bell, N. Giovambattista, P. G. Debenedetti et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 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
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
Excited-State Hydrogen and Dihydrogen Bonding of a Dihydrogen-Bonded Phenol–Borane–Dimethylamine Complex
Yufang Liu, Yonggang Yang, Kai Jiang, et al.
Bull. Chem. Soc. Jpn., Vol: 84, No: 2 , published: 06 February 2011
Near-threshold quantization for potentials with inverse-cube tails
Tim-Oliver Müller and Harald Friedrich
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 02 February 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
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
Determination of a silane intermolecular force field potential model from an ab initio calculation
Arvin Huang-Te Li, Sheng D. Chao, and Chien-Cheng Chang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 6 , published: 29 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
Квантово-химический анализ супрамолекулярного взаимодействия в системе пероксокомплексы ванадия_-вода. Неожиданное проявление цис-эффекта пероксолиганда
Марков А.А./Долин С.П./Моисеева Н.И./и др.
Докл. РАН, Vol: 431, No: 6 , published: 10 December 2010
Оптимизация параметров поверхности потенциальной энергии системы CsCl+RbI с помощью линейного регрессионного анализа
Азриель В.М./Акимов В.М./Русин Л.Ю./Севрюк М.Б.
Хим. физ., Vol: 29, No: 5 , published: 10 December 2010
A density functional theory approach to noncovalent interactions via interacting monomer densities
Łukasz Rajchel, Piotr S. Żuchowski, Michał Hapka et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 44 , published: 19 November 2010
Water structure at solid surfaces and its implications for biomolecule adsorption
Jena Kailash C., Hore Dennis K.
Phys. Chem. Chem. Phys., Vol: 12, No: 43 , published: 12 November 2010
Coherent excitation-energy transfer and quantum entanglement in a dimer
Jie-Qiao Liao (廖�桥), Jin-Feng Huang (黄金凤), Le-Man Kuang (匡�满), and C. P. Sun (孙昌璞)
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 10 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
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
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
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
Энтальпия кооперативной водородной связи в комплексах триэтил- и три-н-бутиламинов со спиртами: влияние длины алкильного радикала
Варфоломеев М.А./Зайцева К.В./Ракипов И.Т./Соломонов Б.Н.
Ж. общ. химии, Vol: 80, No: 3 , 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
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
A first principles study of fluorescence quenching in rhodamine B dimers: how can quenching occur in dimeric species?
Setiawan Dani/Kazaryan Andranik/Martoprawiro Muhamad Abdulkadir/Filatov Michael
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Structure and stability of aluminium doped lithium clusters (LinAl0/+, n=1_-8): a case of the phenomenological shell model
Tai Truong Ba/Nhat Pham Vu/Nguyen Minh Tho
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
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
Квантово-химическое моделирование адсорбционных и каталитических процессов в поре цеолита типа NaX
Фирсов Д.А./Толмачев А.М./Крюченкова Н.Г.
Вестн. МГУ. Сер. 2, Vol: 51, No: 1 , published: 24 September 2010
Электронная структура p-систем. Изучение электронной структуры и таутомерных превращений ряда 4-метил-8-(R'-фенилазо)дигидрофуро_(2,3-h_)кумарин-9-онов
Сафронова О.Б./Филиппова Н.Л./Сахарук И.И./и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 5 , published: 22 September 2010
Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
Zgarbova Marie, Otyepka Michal, Sponer Jiri
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
The dynamical behavior of hydrated glutathione: a model for protein-water interactions
Pagnotta Sara Emanuela, Cerveny Silvina, Alegria Angel, Colmenero Juan
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
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
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
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 hydration on the acid-base interactions and secondary structures of poly-L-lysine probed by 15N and 13C solid state NMR
Dos Alexandra, Schimming Volkmar, Chan-Hot Monique, Limbach Hans-Heinrich
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 September 2010
Counteranion-dependent mechanisms of intramolecular proton transfer in aprotic solution
Lesnichin Stepan B., Tolstoy Peter M., Limbach Hans-Heinrich, Shenderovich Ilja G.
Phys. Chem. Chem. Phys., Vol: 12, No: 35 , published: 17 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
Люминесцентные свойства мезопористого терефталата хрома(III) и соединений включения кластерных комплексов
Коваленко К.А./Дыбцев Д.Н./Лебедкин С.Ф./Федин В.П.
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
Кластерные анионы: неэмпирическая оценка энергии гидратации электрона
Новаковская Ю.В.
Ж. физ. химии, Vol: 84, 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
Спин-кроссовер в точно решаемой модели упругой цепочки обменных кластеров
Морозов В.А./Лукзен Н.Н./Овчаренко В.И.
Докл. РАН, Vol: 430, No: 5 , published: 14 September 2010
Экспериментальные методы определения температуры и теплоты плавления кластеров и наночастиц
Макаров Г.Н.
Успехи физ. наук, Vol: 180, No: 2 , published: 14 September 2010
Геометрия и электронная структура ионного дефекта в цепи молекул воды, соединяющей донор и акцептор
Исаев А.Н.
Ж. физ. химии, Vol: 84, No: 3 , published: 14 September 2010
Are the glass forming properties of glycerol changed when disrupting the hydrogen bond network by addition of silica nanospheres?
van Eijck Lambert/Frick Bernhard/Spehr Tinka/Appel Markus
Z. phys. Chem., Vol: 224, No: 1-2 , published: 14 September 2010
Термическая десорбция водорода из графана
Опенов Л.А./Подливаев А.И.
Письма в ЖТФ, Vol: 36, No: 1 , published: 14 September 2010
Роль остатков Arg169 и Arg220 в межсубъединичном контакте дрожжевой оксидазы D-аминокислот
Черскова Н.В./Хороненкова С.В./Тишков В.И.
Изв. РАН. Сер. хим., Vol: 2010, No: 1 , published: 08 September 2010
Исследование методом молекулярной динамики структурных и термодинамических свойств воды
Неверов В.С./Комолкин А.В.
Хим. физ., Vol: 29, No: 3 , published: 07 September 2010
Excimer states in microhydrated adenine clusters
Smith V.R., Samoylova E., Ritze H.-H. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 33 , published: 03 September 2010
Structures and proton confuctivity of one-dimensional M(dhbq)~xH[2]O (M=Mg, Mn, Co, Ni, and Zn, H[2](dhbq)=2,5-dihydroxy-1,4-benzoquinone) prumoted by connected hydrogen-bond networks with absorbed water
Yamada Teppei/Morikawa Shota/Kitagawa Hiroshi
Bull. Chem. Soc. Jpn., Vol: 83, No: 1 , published: 31 August 2010
Теоретическое исследование конформационных особенностей трехосмиевых кластеров
Потемкин В.А./Ившина Н.Н./Максаков В.А.
Ж. структур. химии, Vol: 50, No: прил. , published: 16 August 2010
Paracyclophanes as model compounds for strongly interacting π-systems. Pt 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane
Schon Christof/Roth Wolfgang/Fischer Ingo/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 32 , published: 06 August 2010
Effect of hydrogen bonds on polarizability of a water molecule in (H2O)N (N=6, 10, 20) isomers
Yang Fang/Wang Xin/Yang Mingli/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 32 , published: 06 August 2010
Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states
Wei Ning-Ning/Hao Ce/Xiu Zhilong/Qiu Jieshan
Phys. Chem. Chem. Phys., Vol: 12, No: 32 , published: 06 August 2010
Водородная связь в комплексе H[3]O(Ph[3]PO)[3]{+}. Особенности распределения электронной плотности
Дребущак И.В./Козлова С.Г.
Ж. структур. химии, Vol: 51, No: 1 , published: 05 August 2010
Fluorescence and solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: a combined experimental and theoretical investigation
Cheng Shibo/Song Peng/Yang Songqiu/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 31 , published: 30 July 2010
Vibration—rotation-tunneling states of the benzene dimer: an ab initio study
van der Avoird Ad/Podeszwa Rafal/Szalewicz Krysztof/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Rotational study of carbon monoxide isotopologues in small 4Heclusters
Raston P.L./Xu Y./Jager W./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Large-amplitude vibrations of an N—Hπ hydrogen bonded cis-amide—benzene complex
Pfaffen Chantal/Frey Hans-Martin/Ottiger Philipp/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC—H+—CO and N2—H+—N2
Terrill Kasia/Nesbitt David J.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
The benefits of alternation and alkylation: large amplitude hydrogen bond librational modes of alcohol trimers and tetramers
Larsen R. Wugt/Suhm M.A.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
The halogen bond: an interim perspective
Legon Anthony C.
Phys. Chem. Chem. Phys., Vol: 12, No: 28 , published: 09 July 2010
Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
Politzer Peter/Murray Jane S./Clark Timothy
Phys. Chem. Chem. Phys., Vol: 12, No: 28 , published: 09 July 2010
Наноструктурная организация ионных жидкостей
Жеренкова Л.В./Халатур П.Г.
Ж. физ. химии, Vol: 84, No: 6 , published: 08 July 2010
Electronic energy transfer

Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Excitation energy transfer in donor-bridge-acceptor systems
Albinsson Bo/Martensson Jerker
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Superexchange-mediated electronic energy transfer in a model dyad
Curutchet Carles/Feist Florian A./Van Averbeke Bernard/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Physical origins and models of energy transfer in photosynthetic light-harvesting
Novoderezhkin Vladimir I./van Grondelle Rienk
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
Isotopic effect and temperature dependent intramolecular excitation energy transfer in a model donor-acceptor dyad
Singh Jaykrishna/Bittner Eric R.
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
On the physical origin of the cation-anion intermediate bond in ionic liquids. Pt I. Placing a (weak) hydrogen bond between two charges
Lehmann Sebastian B.C./Roatsch Martin/Schoppke Matthias/Kirchner Barbara
Phys. Chem. Chem. Phys., Vol: 12, No: 27 , published: 02 July 2010
ИК спектры циклических комплексов с водородными связями бифункциональных азотных соединений в раствре
Бурейко С.Ф./Кучеров С.Ю.
Оптика и спектроскопия, Vol: 109, No: 6 , published: 29 June 2010
Revisting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
Radoul Marina/Sundararajan Mahesh/Potapov Alexey/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 26 , published: 25 June 2010
Скількома символами записується генетична інформація в ДНК?
Броварець О.О., Говорун Д.М.
Доп. Нац. АН Украïни, Vol: 2010, No: 6 , published: 23 June 2010
Blue shifted hydrogen bond in 3-methylindole • CHX3 complexes (X=Cl, F)
Shirhatti Pranav R./Wategaonkar Sanjay
Phys. Chem. Chem. Phys., Vol: 12, No: 25 , published: 18 June 2010
Hydrogen bond interactions between acetone and supercritical water
Fonseca Tertius L./Coutinho Kaline/Canuto Sylvio
Phys. Chem. Chem. Phys., Vol: 12, No: 25 , published: 18 June 2010
Оптическое заселение ионно-парных состояний I2 через валентные состояния, сходящихся к третьему, I(2 P1/2)+I(2P1/2), пределу диссоциации и их ван-дер-ваальсовы комплексы MI,  M=I2, Xe. I. λ 1=5321-5508 ~Å
Лукашов С.С./Порецкий С.А./Правилов А.М./и др.
Оптика и спектроскопия, Vol: 109, No: 4 , published: 15 June 2010
Оптическое заселение ионно-парных состояний I2 через валентные состояния, сходящихся к третьему, I(2P1/2)+I(2P1/2), пределу диссоциации и их ван-дер-ваальсовы комплексы MI2, M=I2, Xe. II. λ1=5508-5530 ~Å
Лукашов С.С./Порецкий С.А./Правилов А.М./и др.
Оптика и спектроскопия, Vol: 109, No: 4 , published: 15 June 2010
Теоретическое исследование оптических свойств кластеров золота
Матулис В.Э./Палагин Д.М./Ивашкевич О.А.
Ж. общ. химии, Vol: 80, No: 6 , published: 09 June 2010
Improved interaction energy benchmarks for dimers of biological relevance
Podeszwa Rafal/Patikowski Konrad/Szalewicz Kryzystof
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
Comparison of cationic, anionic and neutral hydrogen bionded dimers
Lee Han Myoung/Kumar Anupriya/Kotaski Maciej/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
Accurate dispersion interactions from standard density-functional theory methods with small basis sets
Mackie Isin D./DiLabio Gino A.
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
Binary complexes of tertiary amines with with phenylacetylene. Dispersion wins over electrostatics
Maity Surajit/Patwari G. Naresh/Karthikeyan S./Kim Kwang S.
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
Ацетали амидов в синтезе пиридотиенопиримидинов
Медведева М.И., Тугушева Н.З., Алексеева Л.М. и др.
Изв. РАН. Сер. хим., Vol: 2010, No: 10 , published: 28 May 2010
Однореакторный синтез трифторметил- и нитрозозамещенных пиразолинов и пиразолов, их туберкулостатическая активность
Худина О.Г., Бургарт Я.В., Салоутин В.И., Кравченко М.А.
Изв. РАН. Сер. хим., Vol: 2010, No: 10 , published: 28 May 2010
Адамантилазолы. XIV. Кислотно-катализируемое алкилирование 5-аминотетразолов третичными спиртами
Логвинов А.В., Полякова И.Н., Голод Е.Л.
Ж. общ. химии, Vol: 80, No: 11 , published: 25 May 2010
Особенности генерации высших гармоник в плазме, содержащей нанокластеры, с использованием одноцветной и двухцветной накачек
Ганеев Р.А./Singhal H./Naik P.A./и др.
Оптика и спектроскопия, Vol: 108, No: 5 , published: 16 May 2010
On the Importance of Lennard–Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution
Yoshiyuki Koyano, Norio Takenaka, Yukinori Nakagawa et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 5 , published: 15 May 2010
Self-Organized Anionic Networks in Quaternary Ammonium and Phosphonium Salts of Mellitate
Hiromi Minemawari, Toshio Naito, Tamotsu Inabe
Bull. Chem. Soc. Jpn., Vol: 83, No: 5 , published: 15 May 2010
A theoretical study of the hydrogen bond donor capability and co-operative effects in the hydrogen bond complexes of the diaza-aromatic betacarbolines
Sanchez-Coronilla Antonio/Balon Manuel/Marcos Enrique Sanchez/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 20 , published: 14 May 2010
Comparison of the proton-transfer paths in hdyrogen bonds from theoretical potential-energy surfaces and the concept of conservation of bond order. III. O—H—O hydrogen bonds
Majerz Irena/Olovsson Ivar
Phys. Chem. Chem. Phys., Vol: 12, No: 20 , published: 14 May 2010
On the electonic structure and stability of icosahedral r-X2Z10H12  and Z12H122-  clusters; r= {ortho, meta, para}, X={C, Si}, Z={B, Al}
Oliva Josep M.von Rague Schleyer Paul/Aullon Gabriel/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Role of excited-state hydrogen detachment and hydrogen-transfer processes for the excited-state deactivation of an aromatic-dipeptide: N-acetyl tryptophan methyl amide
Shemesh Dorit/Sobolewski Andrzej L./Domcke Wolfgang
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Stabilization of Au at edges of bimetallic PdAu nanocrystrallites
Yadanov Ilya V./Neyman Konstantin M.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
H/D exchange of molecular hydrogen with Brønsted acid sites of Zn- and Ga-modified zeolite BEA
Gabrienko Anton A./Arzumanov Sergei S./Toktarev Alexander V./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules Vn(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire
Shen Lei.Jin Hongmei/Ligatchev Valeri/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
On the occurrence of stable and supersaturated metastable states in metallic core-shell nanoparticles
Oviedo O.A./Mariscal M.M./Leiva E.P.M.
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface
Mura M./Gulans A./Thonhauser T./Kantorovich L.
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Theoretical analysis of hydrogen bonding in catechol-n(H2O) clusters (n=0...3)
Gomez-Zaleta Berenice/Gomez-Balderas Rodolfo/Hernandez-Trujillo Jesus
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Nonbonding interactions of organic halogens in bioligical systems: implications for drug discovery and biomolecular design
Lu Yunxiang/Wang Yong/Zhu Weiliang
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A trand canonical Monte Carlo simulation study
Milán Szőri, Pál Jedlovszky and Martina Roeselová
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Измерение температуры наночастицы (CO2)N в кластерном пучке с помощью молекул SF6, используемых в качестве миниатюрных зондов-термометров
Макаров Г.Н./Петин А.Н.
Ж. эксперим. и теор. физ., Vol: 137, No: 4 , published: 22 April 2010
Active sites of stoichiometric cerium oxide cations (CemO2m+) probed by reactions with carbon monoxide and small hydrocarbon molecules
Wu Xiao-Nan/Zhao Yan-Xia/Xue Wei/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 16 , published: 16 April 2010
Structural, electronic, magnetic and optical properties of icosahedral silver—nickel nanoclusters
Harb Moussab/Rabilloud Franck/Simon Daniel
Phys. Chem. Chem. Phys., Vol: 12, No: 16 , published: 16 April 2010
Spectral shifts of matrix isolated species as criteria for acid-base interactions with solid Xe
Rozenberg Mark/Loewenschuss Aharon/Nielsen Claus Jõrgen
Phys. Chem. Chem. Phys., Vol: 12, No: 16 , published: 16 April 2010
Infrared vibrational spectra as a structural probe of gasous ions formed by caffeine and theophylline
Marta Richard A./Wu Ronghu/Eldridge Kris R./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 14 , published: 02 April 2010
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
Morgado Claudio A./Jurecka Petr/Svozil Daniel/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 14 , published: 02 April 2010
Photoelectron spectroscopy of homogeneous nucleic acid base dimer anions
Ko Yeon Jae/Wang Haopeng/Cao Rui/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 14 , published: 02 April 2010
Hydration of nucleic acid bases: c car-parrinello molecular dynamics approach
Furmanchuk Al'ona/Isayev Olexandr/Shishkin Oled V./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 14 , published: 02 April 2010
Structure of the gas-phase glycine tripeptide
Toroz Dimitrios/van Mourik Tanja
Phys. Chem. Chem. Phys., Vol: 12, No: 14 , published: 02 April 2010
Interaction of CH4 and H2O in ice mixtures
Herrero Victor J./Galvez Oscar/Mate Belen/Escribano Rafael
Phys. Chem. Chem. Phys., Vol: 12, No: 13 , published: 26 March 2010
Single-active-electron potentials for molecules in intense laser fields
M. Abu-samha and L. B. Madsen
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 3 , published: 22 March 2010
Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations
Kostko Oleg, Bravaya Ksenia, Krylov Anna, Ahmed Musahid
Phys. Chem. Chem. Phys., Vol: 12, No: 12 , published: 19 March 2010
Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen Bonds: WFT and DFT study
Zierkiewicz Wiktor, Michalska Danuta, Hobza Pavel
Phys. Chem. Chem. Phys., Vol: 12, No: 12 , published: 19 March 2010
Excited state polarizabilities of methanol clusters
Gupta Kartick, Ghanty Rapan K., Ghosh Swapan K.
Phys. Chem. Chem. Phys., Vol: 12, No: 12 , published: 19 March 2010
ИК-спектры в матрицах и квантово-химические расчеты продуктов взаимодействия малых кластеров никеля с молекулами воды
Серебренников Л.В./Давлятшин Д.И./Головкин А.В.
Ж. физ. химии, Vol: 84, No: 12 , published: 14 March 2010
Молекулярно-динамическое моделирование топологии водородно-связанных кластеров в суб- и сверхкритическом н-бутаноле
Ивлев Д.В./Дышин А.А./Киселев М.Г./Колкер А.М.
Ж. физ. химии, Vol: 84, No: 12 , published: 14 March 2010
Experimental and theoretical study of neutral AlmCn and AlmCnHx clusters
Dong Feng/Heinbuch Scott/Xie Yan/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 11 , published: 12 March 2010
Theoretical investigation of hydrogen atom transfer in the adenine_-thymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism
Villani Giovanni
Phys. Chem. Chem. Phys., Vol: 12, No: 11 , published: 12 March 2010
The effect of π-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine—adenine, thymine—thymine and adenine—thymine dimers
Bravaya Ksenia B./Kostko Oleg/Ahmed Musahid/Krylov Anna I.
Phys. Chem. Chem. Phys., Vol: 12, No: 10 , published: 05 March 2010
Comparative DEFT study of structure and magnetism of TMnOm (TM=Sc—Mn, n=1—2, m=1—6) clusters
Wang Yanbiao/Gong Xinixn/Wang Jinlan
Phys. Chem. Chem. Phys., Vol: 12, No: 10 , published: 05 March 2010
All-electron relativistic calculation on Au5X (X-Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) clusters
Kuang Xiang-jung/Wang Xin-qiang/Liu Gao-bin
Indian J. Phys., Vol: 84, No: 3 , published: 01 March 2010
Theoretical analysis of intermolecular interactions of selected residues of triosephosphate isomerase from Trypanosoma cruzi with its inhibitor 3-(2-benzothiazolythio)-1-propanesulfonic acid
Chavez-Calvillo Rodrigo/Costas Miguel/Hernandez-Trujillo Jesus
Phys. Chem. Chem. Phys., Vol: 12, No: 9 , published: 26 February 2010
Перфторпропиленоксид как реагент для получения фторидов германия, титана, олова и циркония
Лермонтов С.А./Малкова А.Н./Лермонтова Э.Х./Чураков А.В.
Ж. общ. химии, Vol: 80, No: 9 , published: 25 February 2010
Возбужденные состояния с водородной связью в реакции ароматических диангидридов и диаминов
Калниньш К.К./Панарин Е.Ф.
Докл. РАН, Vol: 434, No: 3 , published: 15 February 2010
Оценка термодинамических параметров водородной связи в растворах спиртов методом инфракрасной спектроскопии
Ведерникова Е.В./Гафуров М.М./Атаев М.Б.
Изв. вузов. Физ., Vol: 53, No: 8 , published: 15 February 2010
Tuning magnetic properties of Mn4 cluster with gold coating
Wang Q./Sun Q./Jena P./Kawazoe Y.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Atomistic origin of lattice strain on stiffness of nanoparticles
Ouyang G./Zhu W.G./Sun C.Q./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Cotrolling intermolecular spin interactions of La@C[82] in empty fullerene matrices
Ito Yasuhiro/Warner Jamie H./Brown Richard/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Внутримолекулярное специфическое взаимодействие C_-H~x~x~xO в 1-винил-5-паризолкарбоновой кислоте по данным спектроскопии ЯМР {1}H
Балтаян А.О./Саакян А.А./Аттарян О.С./Асратян Г.В.
Ж. общ. химии, Vol: 80, No: 6 , published: 10 February 2010
Внутримолекулярные нековалентные взаимодействия: конформеры бис(толуол)хрома(0)
Демьянов П.И./Полещук П.М./Глориозов И.П./Васильков А.Ю.
Ж. физ. химии, Vol: 84, No: 10 , published: 08 February 2010
Modeling nano-clusters and nucleation
Catlow C. Richard A./Bromley Stefan T./Hamad Said/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 4 , published: 22 January 2010
Oxidation reactions on neutral cobalt oxide clusters: experimental and theoretical studies
Xie Yan/Dong Feng/Heinbuch Scott/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 4 , published: 22 January 2010
Mercury dications: linear form is more stable than aromatic ring
Tibor Höltzl, Minh Tho Nguyen and Tamás Veszprémi
Phys. Chem. Chem. Phys., Vol: 12, No: 3 , published: 15 January 2010
Квантово-химическое моделирование структурных, электронных и спиновых характеристик NV-центров в наноструктированном алмазе: влияние поверхности
Пушкарчук В.А./Килин С.Я./Низовцев А.П./и др.
Оптика и спектроскопия, Vol: 108, No: 2 , published: 14 January 2010
Empirically corrected DFT and semi-emprical methods for non-bonding interactions
Foster Michael E./Sohlberg Karl
Phys. Chem. Chem. Phys., Vol: 12, No: 2 , published: 08 January 2010
The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers
Steele Ryan P./DiStasio Robert A., Jr,/Head-Gordon Martin/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 1 , published: 01 January 2010
The role of the methyl group in stabilising the weak N–H...π hydrogen bond in the 4-fluorotoluene–ammonia complex
Gosling Matthew P./Pugliesi Igor/Cockett Martin C.R.
Phys. Chem. Chem. Phys., Vol: 12, No: 1 , published: 01 January 2010
Детектирование молекул SF[6], сублимирующих с поверхности наночастиц (CO[2])[N] в кластерном пучке, методом ИК многофотонного возбуждения
Макаров Г.Н./Петин А.Н.
Письма в ЖЭТФ, Vol: 89, No: 7-8 , published: 26 December 2009
Графен-нанотрубные структуры: строение и энергетика образования
Чернозатонский Л.А./Шека Е.Ф./Артюх А.А.
Письма в ЖЭТФ, Vol: 89, No: 7-8 , published: 26 December 2009
Стационарные состояния и диссоциация радикала H[3]O в кластерах воды
Чулков С.К./Степанов Н.Ф./Новаковская Ю.В.
Ж. физ. химии, Vol: 83, No: 5 , published: 25 December 2009
Theoretical and REMPI spectroscopic study on phenylhydrazine and phenylhydrazine–(Ar)n (n = 1, 2) van der Waals complexes
Xiao Daoqing/Yu Dan/Xu Xiling/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 18 , published: 25 December 2009
Квантовохимическое моделирование специфической сольватации глицина в растворителях вода-1,4-диоксан и вода-пропан-2-ол
Кустова Т.П./Кочетова Л.Б./Калинина Н.В.
Ж. общ. химии, Vol: 79, No: 5 , published: 24 December 2009
Синтез и комплексообразующая способность 2-(3-оксо-3-полифторалкил-2-этоксикарбонилпроп-1-ениламино)бензойных кислот
Кудякова Ю.С./Горяева М.В./Бургарт Я.В./и др.
Изв. РАН. Сер. хим., Vol: 2009, No: 6 , published: 24 December 2009
Межчастичное взаимодействие в конденсированных средах: элементы "более равные, чем другие"
Бражкин В.В.
Успехи физ. наук, Vol: 179, No: 4 , published: 24 December 2009
Concentration behaviour of the C_-O band components in water-methanol mixtures
Georgiev Georgy/Gyamchev Krastyo
Докл. Бълг. АН, Vol: 62, No: 4 , published: 24 December 2009
Математическое моделирование фотопереноса протона водородной связи при облучении молекулы двумя имиульсами света
Морозов В.А.
Оптика и спектроскопия, Vol: 106, No: 6 , published: 19 December 2009
Конформационный анализ 2-метил-1,3,2-диоксаборинана в присутствии молекулы аммиака
Валиахметова О.Ю./Бочкор С.А./Кузнецов В.В.
Ж. общ. химии, Vol: 79, No: 3 , published: 19 December 2009
О-винилацетоксим как акцептор водородной связи
Аксаментова Т.Н./Чипанина Н.Н./Михалева А.И./Трофимов Б.А.
Ж. общ. химии, Vol: 79, No: 3 , published: 19 December 2009
Magic ratio of window width to grating period for van der Waals potential measurements using material gratings
Vincent P. A. Lonij, William F. Holmgren, and Alexander D. Cronin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 6 , published: 18 December 2009
Перенос заряда и энергия водородных связей в солях глициния
Лысенко К.А./Барзилович П.Ю./Нелюбина Ю.В./и др.
Изв. РАН. Сер. хим., Vol: 2009, No: 1 , published: 14 December 2009
Реакции 2-меркаптоуксусной кислоты с мукохлорной кислотой и ее производными
Курбангалиева А.Р./Девятова Н.Ф./Косолапова Л.С./и др.
Изв. РАН. Сер. хим., Vol: 2009, No: 1 , published: 14 December 2009
Структурные параметры водных растворов фторида калия в гидротермальных условиях
Федотова М.В./Гаврилова Е.Л.
Ж. общ. химии, Vol: 79, No: 1 , published: 11 December 2009
Расчет и анализ колебательных спектров комплементарных пар аденин_-тимин, гуанин_-цитозин и аденин_-урацил в конденсированном состоянии
Тен Г.Н./Бурова Т.Г./Баранов В.И.
Ж. прикл. спектроскопии, Vol: 76, No: 1 , published: 04 December 2009
Квантово-механическое моделирование взаимодействия алюминий- и борсодержащих цеолитных кластеров с молекулами воды и аммиака
Малышев С.В./Кубасов А.А./Китаев Л.Е.
Вестн. МГУ. Сер. 2, Vol: 50, No: 1 , published: 02 December 2009
Исследование процессов ионизации кластеров Ar[n], (H[2]O)[n], Ar[n](H[2]O)[m] электронным ударом
Ходорковский М.А./Артамонова Т.О./Мурашов С.В./и др.
Ж. техн. физ., Vol: 79, No: 1 , published: 01 December 2009
Молекулярно-динамическое моделирование кинетики нуклеации кластеров переохлажденного расплава NaCl
Бушуев Ю.Г./Давлетбаева С.В.
Ж. физ. химии, Vol: 83, No: 4 , published: 27 November 2009
Влияние внутримолекулярной водородной связи на хроматографическое поведение фенилалкиламинов
Варфоломеева В.В./Терентьев А.В./Буряк А.К.
Ж. физ. химии, Vol: 83, No: 4 , published: 27 November 2009
Теоретическое исследование строения нитриминов. I. Структура 2-нитрогуанидина и его алкилпроизводных
Астахов А.М./Дюгаев К.П./Кузубов А.А./и др.
Ж. структур. химии, Vol: 50, No: 2 , published: 26 November 2009
Водородные связи в димерах 3-гидрокси-2-метил-4-пирона. AIM анализ
Доронина Е.П./Аксаментов Т.Н./Чипанина Н.Н./и др.
Ж. общ. химии, Vol: 79, No: 2 , published: 26 November 2009
Evidence for Cooperative Vibrational Relaxation of the NH-, OH-, and OD-Stretching Modes in Hydrogen-Bonded Liquids Using Infrared Pump-Probe Spectroscopy
D. J. Shaw, M. R. Panman, and S. Woutersen
Phys. Rev. Lett., Vol: 103, No: 22 , published: 25 November 2009
Электронные спектры кластеров хлорида четырехвалентного урана с электродонорными лигандами
Комяк А.И./Зажогин А.П./Умрейко Д.С./Луговский А.А.
Ж. прикл. спектроскопии, Vol: 76, No: 2 , published: 24 November 2009
Structure and function of molecular assembly. A personal reminiscence
Aoyama Y.
Bull. Chem. Soc. Jpn., Vol: 82, No: 4 , published: 23 November 2009
Enantioselective assembly structures of copper(II) and zinc(II) complexes with the 1:1 condensation products of imidazole-4-carbaldenhyde derivatives and DL-phenylalanine
Iihoshi T./Sato T./Towatari M./et al.
Bull. Chem. Soc. Jpn., Vol: 82, No: 4 , published: 23 November 2009
Water molecule coupling to MeCl{+} and MeClO[4]{+} ions studied by the electrospray ionisation mass spectrometry
Jakubowska Anna
Z. phys. Chem., Vol: 223, No: 3 , published: 19 November 2009
Study on the structure and vibrational dynamics of functional molecules and molecular clusters by double resonance vibrational spectroscopy
Ebata Takayuki
Bull. Chem. Soc. Jpn., Vol: 82, No: 2 , published: 07 November 2009
Honeycomb sheet structures achieving high electrical conductivities in alkyl-substituted thiazolium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) complex salts
Tomiyama Etsuko/Tomono Kazuaki/Hashizume Daisuke/et al.
Bull. Chem. Soc. Jpn., Vol: 82, No: 3 , published: 07 November 2009
Design of porphyrin nanoclusters toward discovery of novel properties and functions
Tsuda Akihiko
Bull. Chem. Soc. Jpn., Vol: 82, No: 1 , published: 02 November 2009
Structures and composition-dependent polarizabilities of open- and closed-shell GanAsm semiconductor clusters
Panaghiotis Karamanis, Phillipe Carbonnière, and Claude Pouchan
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 5 , published: 02 November 2009
Designable DNA functions toward new nanobiotechnology
Sugimoto Naoki
Bull. Chem. Soc. Jpn., Vol: 82, No: 1 , published: 02 November 2009
Elongated lifetime of unstable colored species by intermolecular hydrogen bond formation in photochromic crystals
Johmoto Kohei/Sekine Akiko/Uekusa Hidehiro/Ohashi Yuji
Bull. Chem. Soc. Jpn., Vol: 82, No: 1 , published: 02 November 2009
Intermolecular hydrogy bonds between a radical and a diamagnetic matrix: CW-ESR investigations of 2,6-Di-tert-butyl-4-hydroxymethylphenol
Yamaji Toshiki/Saiful Islam S.M./Baba Masaaki/et al.
Bull. Chem. Soc. Jpn., Vol: 82, No: 1 , published: 02 November 2009
Структура и радиофизические свойства растворов солей в жидких полярных диэлектриках
Казарян М.А./Шаманин И.В./Мельник Н.Н./и др.
Хим. физ., Vol: 28, No: 2 , published: 22 October 2009
К теории сканирующей туннельной микроскопии наноразмерных кластеров
Балашов Е.М./Иванов Г.К.
Хим. физ., Vol: 28, No: 2 , published: 22 October 2009
Ионно-парные состояния комплексов молекулы иода с инертными газами
Акопян М.Е./Лукашов С.С./Порецкий С.А./Правилов А.М.
Ж. физ. химии, Vol: 83, No: 1 , published: 16 October 2009
Surface analysis of carbon-hydrogen bonds in diamondlike carbon films by X-ray photoelectron spectroscopy
Takabayashi Susumu/Pkamoto Kieshi/Nakatani Tatsuyuki/et al.
Jpn. J. Appl. Phys., Vol: 48, No: 9R , published: 25 September 2009
In situ gravimetric monitoring of thermal decomposition and hydrogen etching rates of 6H-SiC(0001) Si face
Akiyama Kazuhiro/Ishii Yasuhiro/Abe Sohei/et al.
Jpn. J. Appl. Phys., Vol: 48, No: 9R , published: 25 September 2009
Statistical fluctuations in energy loss for swift heavy ions in thick polymeric foils
Pratibha K. Gulati, Neetu Munjal, P. K. Diwan, V. Sharma, S. Kumar, S. A. Khan, and D. K. Avasthi
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 3 , published: 24 September 2009
Self-consistent cluster approximation analysis of the OH stretching bands of methanol in the liquid state
Kanesaka Isao
Bull. Chem. Soc. Jpn., Vol: 82, No: 8 , published: 15 September 2009
Hemspheroidal atomic clusters on planar surfaces
Poenaru D.N./Gherghescu R.A./Plonski I.H./et al.
Rom. J. Phys., Vol: 54, No: 5-6 , published: 10 September 2009
Raman scattering of molecular graphenes
Tommasini M./Castiglioni C./Zerbi G.
Phys. Chem. Chem. Phys., Vol: 11, No: 43 , published: 08 September 2009
Hydration of phospholipid interface: carbonyl—water hydrogen bond association
Volkov Victor/Takaoka Yuji/Reghini Roberto
Phys. Chem. Chem. Phys., Vol: 11, No: 43 , published: 08 September 2009
Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures
Zanchet A./Dorta-Urra A./Roncero O./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 43 , published: 08 September 2009
Non-bonded force field for the interaction between metals and organic molecules: a case study of olefins on aliminum
Ling-Ti Kong, Colin Denniston, Martin H. Müser and Yue Qi
Phys. Chem. Chem. Phys., Vol: 11, No: 43 , published: 08 September 2009
Универсальный зондовый метод измерения температуры больших кластеров (наночастиц) в кластерном пучке
Макаров Г.Н./Петин А.Н.
Письма в ЖЭТФ, Vol: 90, No: 9-10 , published: 31 August 2009
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Román-Pérez and José M. Soler
Phys. Rev. Lett., Vol: 103, No: 9 , published: 27 August 2009
Pathways for hydrogen bond switching in a tetrameric methanol cluster
Mella Massimo/Harris Kenneth D.M.
Phys. Chem. Chem. Phys., Vol: 11, No: 47 , published: 26 August 2009
The role of interstitial H2  in hydrogen diffusion in light metal borohydrides
Hao Shiqiang/Sholl David S.
Phys. Chem. Chem. Phys., Vol: 11, No: 47 , published: 26 August 2009
Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding
Chiche David/Chizallet Celine/Durupthy Olivier/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 47 , published: 26 August 2009
Ab Initio Study of Fluorine in Silicon: Large Clusters and the Dominant Mobile Defect
Kilian Vollenweider, Beat Sahli, and Wolfgang Fichtner
Phys. Rev. Lett., Vol: 103, No: 7 , published: 13 August 2009
Direct autocorrelation of soft-x-ray free-electron-laser pulses by time-resolved two-photon double ionization of He
R. Mitzner, A. A. Sorokin, B. Siemer, S. Roling, M. Rutkowski, H. Zacharias, M. Neeb, T. Noll, F. Siewert, W. Eberhardt, M. Richter, P. Juranic, K. Tiedtke, and J. Feldhaus
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 2 , published: 12 August 2009
Calorimetric Observation of the Melting of Free Water Nanoparticles at Cryogenic Temperatures
C. Hock, M. Schmidt, R. Kuhnen, C. Bartels, L. Ma, H. Haberland, and B. v.Issendorff
Phys. Rev. Lett., Vol: 103, No: 7 , published: 10 August 2009
Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a β-hairpin H-bonding pattern
Gloaguen Eric,Pollet Rodolphe,Piuzzi Francoiset al.
Phys. Chem. Chem. Phys., Vol: 11, No: 48 , published: 10 August 2009
Cooperativity of π-stacking and hydrogen bonding interactions and substituent effects on X-ben‖pyrH–F complexes
Ebrahimi Ali/Habibi Mostafa/Neyband Razieh Sadat/Gholipour Ali Reza
Phys. Chem. Chem. Phys., Vol: 11, No: 48 , published: 10 August 2009
Molecular reconition in the gas phase: benzocaine—phenol as a model of anaesthetic—receptor interaction
Aguado Edurne/Leon Iker/Cocinero Emilio J./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 48 , published: 10 August 2009
High-resolution infrared spectra of H2-Ne and D2-Ne van der Waals complexes
McKellar A.R.W.
Can. J. Phys., Vol: 87, No: 5 , published: 10 August 2009
Plasmon-Induced Enhancement of Quantum Interference near Metallic Nanostructures
Vassilios Yannopapas, Emmanuel Paspalakis, and Nikolay V. Vitanov
Phys. Rev. Lett., Vol: 103, No: 6 , published: 06 August 2009
Nonlocal van der Waals Density Functional Made Simple
Oleg A. Vydrov and Troy Van Voorhis
Phys. Rev. Lett., Vol: 103, No: 6 , published: 06 August 2009
Enhancement of IR and VCD intensities due to charge transfer
Nicu Valentin Paul/Autschbach Jochen/Baerends Evert Jan
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
Theoretical study of intermolecular interactions in meso-tetraphenylporphyrin diacid dimer (H4TPPCl2)2
Ma Yan-Ping/He Sheng-Gui/Ding Xun-Lei/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 14 , published: 05 August 2009
A density functional study on cationic AunCum+clusters and their monocarbonyls
Zhao Yu/Li Zhenyu/Yang Jinlong
Phys. Chem. Chem. Phys., Vol: 11, No: 13 , published: 05 August 2009
Mass analysed threshold ionisation spectroscopy of flexible 2-para-fluorophenylethanol conformers with and without an intramolecular OHπ bond
Karaminkov R./Chervenkov S./Nusser H.J.
Phys. Chem. Chem. Phys., Vol: 11, No: 13 , published: 05 August 2009
Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction
Seliger Janez/Zagar Veselko/Gotoh Kazuma/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 13 , published: 05 August 2009
The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds
Sanz Pablo/Mo Otilia/Vanez Manuel/Elguero Jose
Phys. Chem. Chem. Phys., Vol: 11, No: 5 , published: 05 August 2009
Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study
Alagona Giuliano/Ghio Caterina
Phys. Chem. Chem. Phys., Vol: 11, No: 5 , published: 05 August 2009
Influence of the geometry of a hydrogen bond on conformational stability. A theoretical and experimental study of ethyl carbamate
Goubet M./Motiyenko R.A./Real F./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 11 , published: 05 August 2009
Charge delocalization dynamics of ammonia in different hydrogen bonding environments: free clusters and in liquid water solution
Lindblad A./Bergersen H./Pokapanich W./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 11 , published: 05 August 2009
Cryospectroscopic and ab initio studies of haloform-trimethylamine H-bonded complexes
Rutkowski Konstantin S./Karpfen Alfred/Melikova Sonia M./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors
Devereux Mike/Popelier Paul L.A./McLay Iain M.
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
Interaction of CHX3 (X = F, Cl, Br) with HNO induces remarkable blue shifts of both C–H and N–H bonds
Trung Nguyen Tien/Hue Tran Thanh/Nguyen Minh Tho
Phys. Chem. Chem. Phys., Vol: 11, No: 6 , published: 05 August 2009
Dispersion interaction between crossed conducting wires
John F. Dobson, Timothy Gould, and Israel Klich
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 15 July 2009
Theoretical description of two ultracold atoms in a single site of a three-dimensional optical lattice using realistic interatomic interaction potentials
Sergey Grishkevich and Alejandro Saenz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 06 July 2009
Antiferromagnetic resonance in sodium clusters in sodalite
Nakano Takehito/Kashiwagi Takanari/Hanazawa Atsufumi/et al.
J. Phys. Soc. Jpn., Vol: 78, No: 8 , published: 05 July 2009
Theoretical study of atmospheric clusters: HNO3–HCl–H2O
Gomez P.C./Galvez O./Escribano R.
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
The CO—Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients
Baranowska Angelika/Fernandez Berta/Rizzo Antonio/Janski Branislav
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
Протонный беспорядок и энергетика газогидратных каркасов
Киров М.В./Манаков А.Ю./Солодовников С.Ф.
Изв. РАН. Сер. физ., Vol: 73, No: 11 , published: 09 June 2009
Hydrides and dimers of C58  fullerenes: structures and stabilities
Bihlmeier Angela/Klopper Wim
Phys. Chem. Chem. Phys., Vol: 11, No: 7 , published: 09 June 2009
Onset of carbon–carbon bonding in the Nb5Cy (y = 0–6) clusters: a threshold photo-ionisation and density functional theory study
Dryza Viktoras/Gascooke Jason R./Buntine Mark A./Metha Gregory F.
Phys. Chem. Chem. Phys., Vol: 11, No: 7 , published: 09 June 2009
In situ investigation of molecular kinetics and particle formation of water-dispersible titania nanocrystals
Garnweitner G./Grte C.
Phys. Chem. Chem. Phys., Vol: 11, No: 19 , published: 09 June 2009
A density functional investigation of thiolate-protected bimetal PdAu24(SR)18zclusters: doping the superatom complex
Kacprzak Katarzyna A./Lehtovaara Lauri/Akola Jaakko/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 33 , published: 09 June 2009
Fluorine substituent effects on dihydrogen bonding of transition metal hydrides
Jacobsen Heiko
Phys. Chem. Chem. Phys., Vol: 11, No: 33 , published: 09 June 2009
Квантовохимические расчеты комплексов малых кластеров железа Fe[n](n=1-4) с молекулами воды,метана и бензола
Ермаков А.И./Казакова Е.М.
Изв. вузов. Химия и хим. технол., Vol: 52, No: 6 , published: 04 June 2009
X-ray spectroscopy reveals high symmetry and electronic shell structure of transition-metal-doped silicon clusters
J. T. Lau, K. Hirsch, Ph. Klar, A. Langenberg, F. Lofink, R. Richter, J. Rittmann, M. Vogel, V. Zamudio-Bayer, T. Möller, and B. v. Issendorff
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 5 , published: 22 May 2009
Термодинамика флюидов. Качественное рассмотрение
Маслов В.П.
Теор. и мат. физ., Vol: 161, No: 2 , published: 20 May 2009
Термодинамика флюидов, закон перераспределения энергий, двумерный конденсат и Т-отображение
Маслов В.П.
Теор. и мат. физ., Vol: 161, No: 3 , published: 20 May 2009
Молекулярно-динамическое моделирование H[3]PO[4], H[2]PO[4]{_-} и протонированной формы N,N-диметилформамида в жидком N,N-диметилформамиде
Федорова И.В./Киселев М.Г./Сафонова Л.П.
Ж. физ. химии, Vol: 83, No: 12 , published: 20 May 2009
Electron spin resonance spectroscopy in drug delivery
Martini Giacomo/Ciani Laura
Phys. Chem. Chem. Phys., Vol: 11, No: 2 , published: 19 May 2009
Skeletal Ru/Cu catalysts prepared from crystalline and quasicrystalline ternary alloy precursors: characterization by X-ray absorption spectroscopy and CO oxidation
Highfield James/Liu Tao/Loo Yook Si/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 8 , published: 19 May 2009
Protonation of guanine quartets and quartet stacks: insights from DFT studies
Liu Haining/Gauld James W.
Phys. Chem. Chem. Phys., Vol: 11, No: 2 , published: 19 May 2009
Strengthening intersubnit hydrogen bonds for enhanced stability of recombinant urate oxidase from Aspergillus flavus: molecular simulations and experimental validation
Liu Zhixia/Lu Dianna/Li Jianmin/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 2 , published: 19 May 2009
The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase
Aragnoges J.L./Conde M.M./Noya E.G./Vega C.
Phys. Chem. Chem. Phys., Vol: 11, No: 3 , published: 19 May 2009
Anomalous waterlike behavior in spherically-symetric water models optimized with the relative entropy
Chaimovich Aviel/Shell M. Scott
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior
Mognetti B.M./Virnau P./Yelash L./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids
Fejer Szilard N./James Tim R./Hernandez-Rojas Javier/Wales David J.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Stepwise walden inversion in nucleiophilic substituion at phosphorus
van Bochove Marc A./Swart Marcel/Bickehaupt F. Matthias
Phys. Chem. Chem. Phys., Vol: 11, No: 2 , published: 19 May 2009
Periodic local-MP2 computational study of crystalline neon
Halo Migen/Casassa Silvia/Maschio Lorenzo/Pisani Cesare
Phys. Chem. Chem. Phys., Vol: 11, No: 3 , published: 19 May 2009
The hydrogen-bond: a molecular beam microwave spectrospist's view with a universal appeal
Goswami Mausumi/Arunan E.
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
Para-hydrogen induced polarization in homogeneous phase—an example of how ionic liquids affect homogenization and thus activation of catalysts
Gutmann Torsten/Sellin Martin/Breitzke Hergen/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
A reversible switch for hydrogen adsorption and desoption: electric fields
Liu W./Zhao Y.H./Li Y./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
Quantum-chemistry calculations of hydrogen adsorption in MOF-5
Gomez Diego A./Combariza Aldo F./Sastre German
Phys. Chem. Chem. Phys., Vol: 11, No: 40 , published: 17 May 2009
Электронная структура, спектрально-люминесцентные и протоноакцепторные свойства биологически активных молекул аминофенолов
Базыль О.К./Артюхов В.Я./Майер Г.В./и др.
Оптика и спектроскопия, Vol: 107, No: 4 , published: 17 May 2009
Phase diagram of Ag-Pd bimetallic nanoclusters by molecular dynamics simulations: solid-to-liquid transition and size-dependent behavior
Kim Da Hye/Kim Hyun You/Ryu Ji Hoon/Lee Hyuck Mo
Phys. Chem. Chem. Phys., Vol: 11, No: 25 , published: 14 May 2009
A unique self-assembled (H2O)16watercluster in an inorganic crystal host
Li Jiyang/Yu Jihong/Xu Ruren
Phys. Chem. Chem. Phys., Vol: 11, No: 9 , published: 14 May 2009
Hydroxide trapped in the interior of ice: a computational study
Cwiklik Lukasz/Buch Victoria
Phys. Chem. Chem. Phys., Vol: 11, No: 9 , published: 14 May 2009
Formation and localization of a solvated electron in ground and low-lying excited states of Li(NH3)n and Li(H2O)nclusters: a comparison with Na(NH3)n and Na(H2O)n
Hashimoto Kenro/Daigoku Kota
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Anion clusters of naphthalene and solvents: structure, ion core, and intermolecular interactions
Lee Sang Hak/Kim Jeong Hyun/Chu Inho/Song Jae Kyu
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study
Sarangi S.S./Bhargava B.L./Balasubramanian S.
Phys. Chem. Chem. Phys., Vol: 11, No: 39 , published: 14 May 2009
Gas phase fragmentation of protonated betaine and its clusters
Jean Ann Wyer, Linda Feketeová, Steen Brøndsted Nielsen and Richard A. J. O’Hair
Phys. Chem. Chem. Phys., Vol: 11, No: 39 , published: 14 May 2009
Adsorption of dioxygen to copper in CuHY zeolite
Santra Shampa/Archipov Tanja/Ene Augusta B./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 39 , published: 14 May 2009
H/D isotope effects on NMR chemical shifts on nuclei involved in a hydrogen bridge of hydrogen isocyanide complexes with fluoride anion
Golubev Nikolai S./Detering Carsten/Smirnov Sergei N./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 25 , published: 14 May 2009
Chirality-dependent hydrogen bond direction in jet-cooled (S)-1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): IR-ion dip vibrational spectroscopy of the neutral and the ion
Mahjoub Ahmed/Chakraborty Amrita/Lepere Valeria/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 25 , published: 14 May 2009
The state of absorbed hydrogen in the structure of reduced copper chromite from the fibration spectra
Khassin Alexander A./Kusdtova Galina N./Jobic Herve/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
The diatomic dication PO2+
Ágnes Révész, Bálint Sztáray, Detlef Schröder, Klaus Franzreb, Jiří Fišer, Stephen D. Price and Jana Roithová
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Vibrational spectroscopy of size-selected neutral and cationic slusters combined with vacuum-ultraviolet one-photon ionization detection
Matsuda Yoshiyuki/Mikami Naohiko/Fujii Asuka
Phys. Chem. Chem. Phys., Vol: 11, No: 9 , published: 14 May 2009
Proton transfer in the intramolecular NHN+ bonds in proton sponges with different hydrogen bridge flexibility
Majerz Irena/Olovsson Ivar
Phys. Chem. Chem. Phys., Vol: 11, No: 9 , published: 14 May 2009
The effect of π-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation
Golubeva Anna A./Krylov Anna I.
Phys. Chem. Chem. Phys., Vol: 11, No: 9 , published: 14 May 2009
Experimental and theoretical study of the rotational reorientation dynamics of 7-animocoumarin derivatives in polar solvents: hydrogen-bonding effects
Zhou Panwang/Song Peng/Liu Jianyong/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Inelastic neutron scattering and Raman spectroscopic investigation of L-alanine alaninium nitrate, a homologue of a ferroelectric material
Hudson Matthew R./Allis Damian G./Ouellette Wayne/Hudson Bruce S.
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
The potenital role of hydrogen bonding in aprotic and protic ionic liquids
Fumino Koichi/Wulf Alexander/Ludwig Ralf
Phys. Chem. Chem. Phys., Vol: 11, No: 39 , published: 14 May 2009
Supramolecular interactions of fullerenes with (Cl)Fe- and Mn porphyrins. A theoretical study
Liao Meng-Sheng/Watts John D./Huang Ming-Ju
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)
Bascay F./Ghoufi A./Lachet V./Malfreyt P.
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Study of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A″ and 14A″ excited states and non adiabatic couplings
Zanchet Alexandre/Bussery-Honvalut Beateice/Jorfi Mohamed/Honvault Pascal
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Molecular configuration transitions of a nematic liquid crystal encapsulated in organically modified silicas
Castellon Erick/Zayat Marcos/Levy David
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
The interplay of van der Waals and weak chemical forces in the adsorption of salicyclic acid on NaCl(001)
Wei Chen, Christoph Tegenkamp, Herbert Pfnür and Thomas Bredow
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
A multistate empirical valence bond model for solvation and transport simulations of OH-  in aqueous solutions
Ufimtsev Ivan S./Kalinichev Andrey G./Martinez Todd J./Kirkpatrick R. James
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Theoretical and experimental study of infrared spectra of He2-CO2
Tang Jian/McKellar A.R.W./Wang Xiao-Gang/Carrington Tucker, Jr.
Can. J. Phys., Vol: 87, No: 5 , published: 10 May 2009
Substituent effects on formation of cation dimers by weak hydrogen bonds in crystals of carbonyl pyridinium salts of Ni(dmit)[2]
Tomono Kazuaki/Koyano Ayako/Morita Takashi/Miyamura Kazuo
Bull. Chem. Soc. Jpn., Vol: 82, No: 9 , published: 07 May 2009
Изучение взаимодействия кофеина с ДНК в водном растворе методом Монте-Карло с использованием параллельных вычислений
Калугин М.Д./Теплухин А.В.
Ж. структур. химии, Vol: 50, No: 5 , published: 05 May 2009
Комплексы феррожидкостей с фотодитазином и перспективы их применения в фотодинамической терапии
Кульведис Ю.В./Трунов В.А./Лебедев В.Т./и др.
Ж. структур. химии, Vol: 50, No: 5 , published: 05 May 2009
Характерные особенности расщепления ДНК ультразвуком
Нечипуренко Ю.Д./Головкин М.В./Нечипуренко Д.Ю./и др.
Ж. структур. химии, Vol: 50, No: 5 , published: 05 May 2009
Образование наночастиц серебра в редокс-реакции нитрата серебра(I) с кристаллическими макроциклическими соединениями никеля(II)
Андрийчук И.Л./Цымбал Л.В./Лампека Я.Д.
Теор. и эксперим. химия, Vol: 45, No: 5 , published: 05 May 2009
Фотохимический синтез наночастиц серебра в матрицах полвинилового спирта
Куценко А.С./Гранчак В.М.
Теор. и эксперим. химия, Vol: 45, No: 5 , published: 05 May 2009
Особенности водородного связывания в сверхкритической воде вблизи кривой насыщения
Ведь О.В./Антипова М.Л./Петренко В.Е./Альпер Г.А.
Ж. физ. химии, Vol: 83, No: 10 , published: 05 May 2009
Роль химического строения металло-органических каркасных соединений в адсорбции водорода
Колотилов С.В./Павлищук В.В.
Теор. и эксперим. химия, Vol: 45, No: 5 , published: 05 May 2009
Структурые параметры гидратных комплексов Cu{2+} в водных растворах его солей
Смирнов П.Р./Тростин В.Н.
Ж. общ. химии, Vol: 79, No: 8 , published: 29 April 2009
Математическое моделирование процесса взаимодействия излучения с наночастицами
Садыков Н.Р./Скоркин Н.А.
Ж. техн. физ., Vol: 79, No: 9 , published: 29 April 2009
Направленность водородной связи в H-комплексах сульфонов и сульфонамидов
Ознобихина Л.П./Чипанина Н.Н./Аксаментова Т.Н./Шаинян Б.А.
Ж. общ. химии, Vol: 79, No: 8 , published: 29 April 2009
Водородсорбционные характеристики углеродных наноструктур, рассчитанные на основе уравнения Орнштейна-Цернике
Аграфонов Ю.В./Просекина И.Г./Просекин М.Ю./и др.
Изв. вузов. Физ., Vol: 52, No: 8 , published: 23 April 2009
Improved thermal stability of dyebased optical discs: effect of hydrogen bonding
Saito Naoki/Akiba Masaharu/Inagaki Yoshio/et al.
Jpn. J. Appl. Phys., Vol: 48, No: 4R , published: 20 April 2009
Parameter optimization for fusion neutron yield from deuterium cluster explosion driven by intense femtosecond laser pulses
Hongyu Li, Jiansheng Liu, Guoquan Ni, Ruxin Li, and Zhizhan Xu
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 4 , published: 16 April 2009
Probing the 2D to 3D Structural Transition in Gold Cluster Anions Using Argon Tagging
Wei Huang and Lai-Sheng Wang
Phys. Rev. Lett., Vol: 102, No: 15 , published: 15 April 2009
Нетривиаьные масштабно-инвариантные свойства дипольных кластеров
Алехин А.П.
Хим. физ., Vol: 28, No: 7 , published: 09 April 2009
Energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital in multiwalled fullerenes
M. Pudlak and R. Pincak
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 31 March 2009
Димерная форма пероксинтрита
Симон К.В./Тулуб А.В.
Оптика и спектроскопия, Vol: 107, No: 1 , published: 26 March 2009
Dead-time-free ion momentum spectroscopy of multiple ionization of Xe clusters irradiated by euv free-electron laser pulses
H. Fukuzawa, X.-J. Liu, G. Prümper, M. Okunishi, K. Shimada, K. Ueda, T. Harada, M. Toyoda, M. Yanagihara, M. Yamamoto, H. Iwayama, K. Nagaya, M. Yao, K. Motomura, N. Saito, A. Rudenko, J. Ullrich, L. Foucar, A. Czasch, R. Dörner, M. Nagasono, A. Higashiya, M. Yabashi, T. Ishikawa, H. Ohashi, and H. Kimura
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 24 March 2009
Изучение структурной стабильности систем LnNb[x]O[y] (Ln=La, Ce, Pr, Nd, Pm, Sm, Eu) X[_a]-методом дискретного варьирования
Юрьева Э.И./Резницких О.Г./Бамбуров В.Г.
Изв. РАН. Сер. физ., Vol: 73, No: 7 , published: 19 March 2009
Гигантское усиление света в атомных кластерах
Гадомский О.Н./Гадомская И.В./Алтунин К.К.
Письма в ЖЭТФ, Vol: 90, No: 3-4 , published: 19 March 2009
Комьпютерное моделирование нуклеации паров воды на заряженных наночастицах
Шевкунов С.В.
Ж. эксперим. и теор. физ., Vol: 136, No: 2 , published: 19 March 2009
Прогнозирование энтальпии испарения на основе модифцированных индексов Рандича. II. Многоатомные спирты
Красных Е.Л.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
Соединения включения на основе 16(S)-дигидро- и 15-ен-стевиолов
Лодочникова О.А./Хайбуллин Р.Н./Мусин Р.З./и др.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
О влиянии геометрии водородного мостика на колебательные спектры воды: двухпараметрические потенциалы H-связи
Ефимов Ю.Я.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
Строение и межмолекулярные взаимодействия в комплексах с водородной связью ряда бифункциональных азотсодержащих соединений
Бурейко С.Ф./Кучеров С.Ю.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
Конформации и межмолекулярные контакты молекул 4- и 4,4'-замещенных бифенилов в кристаллах
Гринева О.В.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
Водородные связи в карбонилированных 1,4-дигидропиридинах
Банару А.М./Словохотов Ю.Л.
Ж. структур. химии, Vol: 50, No: 4 , published: 19 March 2009
Comparative study on the geometric and energetic properties, absorption spectra, and polarizabilities of charged and neutral Cu@Sin clusters (n=9–14)
You-Zhao Lan and Yun-Long Feng
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 17 March 2009
Исследование оксида сурьмы(III) методами колебательной спектроскопии и квантовой химии
Войт Е.И./Панасенко А.Е./Земнухова Л.А.
Ж. структур. химии, Vol: 50, No: 1 , published: 14 March 2009
Кристаллическая структура [(C5Me4Et)3Rh33-Se)2](PF6)2CH3CN и [(C5Me4Et)2Rh22-Cl)3]PF6
Абрамов П.А./Соколов М.Н./Вировец А.В./Федин В.П.
Ж. структур. химии, Vol: 50, No: 1 , published: 14 March 2009
NQR and NMR study of hydrogen bonding interactions in anhydrous and monohydrated guanine cluster model: a computational study
Monajjemi M./Honarparvar B./Nasseri S.M./Khaleghian M.
Ж. структур. химии, Vol: 50, No: 1 , published: 14 March 2009
Строение соединения C17H20FN3O32+·2HSO4-· H2O
Васильев А.Д./Головнев Н.Н./Байдина И.А.
Ж. структур. химии, Vol: 50, No: 1 , published: 14 March 2009
Синтез и свойства производных 2_((3,5-диамино-1H-пиразол-4-ил)метилиден_)-1,2-дигидро-3H-индол-3-она
Мастерова Н.С./Рябова С.Ю./Алексеева Л.М./и др.
Изв. РАН. Сер. хим., Vol: 2009, No: 9 , published: 12 March 2009
Feshbach resonances in ultracold atom-molecule collisions
Andrea Simoni, Jean-Michel Launay, and Pavel Soldán
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 03 March 2009
Димеризация медь(II)тетра-4-алкоксибензоилксифталоцианина в бензоле, о-ксилоле и хлороформе
Ваширун А.С./Лебедева Н.Ш./Вьюгин А.И./и др.
Изв. вузов. Химия и хим. технол., Vol: 52, No: 8 , published: 21 February 2009
Спектральные проявления и термодинамические параметры водородной связи спиртов при сольватации в растворах спиртов с нитрилами и кетонами, а также в C[2]H[3]N и C[3]H[6]O с добавками солей перхлоратов и иодидов Na, Li, Mg, Ca, Ba
Ведерникова Е.В./Гафуров М.М./Атаев М.Б.
Изв. вузов. Химия и хим. технол., Vol: 52, No: 8 , published: 21 February 2009
Dissociative electron capture of hydrogen-bonded hydroxy groups: molecular dynamics and matrix isolation ESR study
Kasai P.H.
Bull. Chem. Soc. Jpn., Vol: 83, No: 3 , published: 21 February 2009
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko and Matthias Scheffler
Phys. Rev. Lett., Vol: 102, No: 7 , published: 20 February 2009
Расчет термодинамических потенциалов изменения трансляционных, ротационных и вибрационных степеней свободы при димеризации ароматических молекул
Костюков В.В./Хомутова Н.М./Евстигнеев М.П.
Хим. физ., Vol: 28, No: 9 , published: 04 February 2009
Структура малых нанокластеров водорода, включающих ортомолекулы
Акимов В.М./Колесникова Л.И./Русин Л.Ю./и др.
Хим. физ., Vol: 28, No: 9 , published: 04 February 2009
Distributions of hydrogen bond lifetimes in instantaneous and inherent structures of water
Naberukhin Yu.I./Voloshin V.P.
Z. phys. Chem., Vol: 223, No: 9 , published: 04 February 2009
Математическое моделирование внутримолекулярного фотопереноса протона
Морозов В.А.
Хим. физ., Vol: 28, No: 9 , published: 04 February 2009
Local-field-corrected van der Waals potentials in magnetodielectric multilayer systems
Agnes Sambale, Dirk-Gunnar Welsch, Ho Trung Dung, and Stefan Yoshi Buhmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 04 February 2009
Константы квадрупольной связи дейтронов в молекулярных кластерах Ca{2+} (D[2]O)[n] (n=6, 8, 10, 18)
Павлова М.С./Чижик В.И.
Изв. РАН. Сер. физ., Vol: 2009, No: 8 , published: 02 February 2009
Природа активных центров в высококремнистых цеолитах, содержащих наночастицы платины и кобальта
Михайлов М.Н./Логинова А.Н./Кустов Л.М.
Изв. РАН. Сер. физ., Vol: 2009, No: 8 , published: 02 February 2009
Обратимая сорбция водорода новым гибридным материалом на основе мезопористого терефталата хрома(III) с включенными кластерами рения
Дыбцев Д.Н./Коваленко К.А./Миронов Ю.В./и др.
Изв. РАН. Сер. физ., Vol: 2009, No: 8 , published: 02 February 2009
Моделирование протонной миграции в меабранах на основе фенолсульфокислот. Расчеты методом B3LYP/6-31G
Зюбина Т.С.
Изв. РАН. Сер. физ., Vol: 2009, No: 8 , published: 02 February 2009
Site change of hydrogen in niobium on alloying with oversized Ta atoms
Yagi Eiichi/Yoshii Motoyasu/Okada Yoshinori/et al.
J. Phys. Soc. Jpn., Vol: 78, No: 6 , published: 23 January 2009
Structuring molecular hydrogen around ionic dopants: Li+ cations in small pH2 clusters
Ponzi A./Marinetti F./Gianturco Franco A.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
IR and Raman spectra of β″-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3): dimerization related to hydrogen bonding
Olejniczak Iwona/Barszcz Boleslaw/Szutarska Anna/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons
Figueroa-Gerstenmaier Susana/Giudice Simona/Cavallo Luigi/Milano Giuseppe
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
Probing the hydrogen-bond network of water via time-resolved soft X-ray spectroscopy
Huse Nils/Wen Haidan/Nordlund Dennis/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
Development of an EAM potential for zinc and its application to the growth of nanoparticles
Romer F./Braun S./Kraska T.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
Coupled nuclear and electronic ground-state motion from variational reduced-density-matrix theory with applications to molecules with floppy or resonant hydrogens
Eugene Kamarchik and David A. Mazziotti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 07 January 2009
Hyperfine energy levels of alkali-metal dimers: Ground-state homonuclear molecules in magnetic fields
J. Aldegunde and Jeremy M. Hutson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 06 January 2009
Властивостi двовимiрного кулонiвського газу в областi домiнування квадурпольних кластерiв
Булавiн Л.А./Маломуж М.М.
Укр. фiз. ж., Vol: 53, No: 7 , published: 26 December 2008
Строение бис(трифторметансульфонил)имида в инертных и протофильных средах
Чипанина Н.Н./Стерхова И.В./Аксаментова Т.Н./и др.
Ж. общ. химии, Vol: 78, No: 12 , published: 25 December 2008
Кооперативность водородных связей в комплексах алифатических спиртов с протоноакцепторами в среде хлороформа
Варфоломеев М.А./Абайдуллина Д.И./Ракипов И.Т./Соломнов Б.Н.
Ж. общ. химии, Vol: 78, No: 12 , published: 25 December 2008
Квантовохимическое и корреляционное исследование протонирования хинизарина
Файн В.Я./Зайцев Б.Е./Рябов М.А.
Ж. общ. химии, Vol: 78, No: 12 , published: 25 December 2008
Синтез, строение и фотомагнитный эффект в кристаллах трис(оксалато)хромата(III) 1,3,3,7'-тетраметилспиро_(индолин-2,3'-3H-пирано_(3,2-f_)хинолиния_)
Алдошин С.М./Санина Н.А./Юрьева Е.А./и др.
Изв. РАН. Сер. хим., Vol: 2008, No: 12 , published: 25 December 2008
Solvent dependent Raman anisotropic bandwidth study in carbonyl containing molecule: role of van de Waals' volume in intermolecular interactions
Devi Th Gomti/Kumar K.
Indian J. Phys., Vol: 82, No: 5 , published: 22 December 2008
Geometrical and kinetic isotope effects on R_-H(D)...R type intramolecular hydrogen bonds (R=CH[2], NH, and O) using a multi-component molecular orbital method
Kikuta Yoko/Ishimoto Takayoshi/Nagashima Umpei
Bull. Chem. Soc. Jpn., Vol: 81, No: 7 , published: 19 December 2008
Hydrogen adsorption properties of lantern-type dinuclear M(BDC)(DABCO)[1/2]
Takei Tohru/Kawashima Jiro/Ii Takato/et al.
Bull. Chem. Soc. Jpn., Vol: 81, No: 7 , published: 19 December 2008
Кооперативные эффекты в полимолекулярных кластерах азота
Грибанова Т.Н./Милов А.А./Стариков А.Г./и др.
Изв. РАН. Сер. хим., Vol: 2008, No: 10 , published: 14 December 2008
Синтез и особенности строения смешанных анионных комплексов гексакоординированного кремния с (О,О)-дианионными и (С,О)-моноанионными хелатными лигандами
Корлюков А.А./Шипов А.Г./Крамарова Е.П./и др.
Изв. РАН. Сер. хим., Vol: 2008, No: 10 , published: 14 December 2008
Исследование кластеризации атомов и молекул в импульсной газодинамической струе с помощью пироэлектрического приемника
Макаров Г.Н./Петин А.Н.
Ж. эксперим. и теор. физ., Vol: 134, No: 5 , published: 10 December 2008
Строение и электронная структура гетерометаллического Mo[2]Mg[2]-кластера при различных степенях окисления Mo, теоретическое изучение методом функционала плотности
Савиных Т.А./Шестаков А.Ф.
Изв. РАН. Сер. хим., Vol: 2008, No: 3 , published: 09 December 2008
Особливостi люмiесценцi~:i системи ДНК _- стирилцiанiновий барвник
Токар В.П./Лосицький М.Ю./Ящук В.М.
Укр. фiз. ж., Vol: 53, No: 12 , published: 09 December 2008
Природа кинематической сдвиговой вязкости воды
Маломуж Н.П./Олейник А.В.
Ж. структур. химии, Vol: 49, No: 6 , published: 07 December 2008
Single crystal XRD study of 4,4'-dipyridyl-p-ethoxybenzoic acid and N,N'-dipyridylpiperazine-p-ethoxybenzoic acid co-crystals: direct evidence of H-bond interaction in the corresponding liquid-crystalline mesogenic phases
Lai L.-L./Lee L.-J./Luu D.-W./et al.
Ж. структур. химии, Vol: 49, No: 6 , published: 07 December 2008
Неэмпирический конформационный анализ хелатных комплексов молекулы оуабаина с Ca{2+} и возможный механизм модуляции трансдукторной функции Na{+},K{+}-АТФазы
Рогачевский И.В./Лопатина Е.В./Пеннияйнен В.А./Крылов Б.В.
Ж. общ. химии, Vol: 78, No: 10 , published: 04 December 2008
van der Waals potentials of paramagnetic atoms
Hassan Safari, Dirk-Gunnar Welsch, Stefan Yoshi Buhmann, and Stefan Scheel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 6 , published: 03 December 2008
Синтез, строение и комплексообразующая способность ферроценоилгидразона пиррол-2-карбальдегида
Распопова Е.А./Попов Л.Д./Морозов А.Н./и др.
Ж. общ. химии, Vol: 78, No: 8 , published: 01 December 2008
Theoretical study on the spectroscopic properties of CO3-   . nH2 clusters: extrapolation to bulk
Pathak A.K./Mukherjee T./Maity D.K.
ChemPhysChem., Vol: 9, No: 15 , published: 30 November 2008
Cooperativity between the halogen bond and the hydrogen bond in H3N....XY...HF complexes (X, Y=F, Cl, Br)
Li Q./Lin Q./Li W./et al.
ChemPhysChem., Vol: 9, No: 15 , published: 30 November 2008
Energetics and structures of charged helium clusters: comparing stabilities of dimer and trimer cationic cores
Marinetti F./Bodo E./Gianturco F.A./Yurtsever E.
ChemPhysChem., Vol: 9, No: 17 , published: 30 November 2008
Does the surface matter? Hydrogen-bonded chain formation of an oxalic amide derivative in a two- and three-dimensional environment
Klappenberger F./Canas-Ventura M.E./Clair S./et al.
ChemPhysChem., Vol: 9, No: 17 , published: 30 November 2008
Absorption spectrum of A-T DNA unraveled by quantum mechanical caluclations in solution on the (dA)(dT)2 tetramer
Santoro F./Barone V./Improta R.
ChemPhysChem., Vol: 9, No: 17 , published: 30 November 2008
Mod~1elisation classique de champs de forces d'interactions additives dans les agregats de type X+ Arn, (X=Li et K); mecanisme de croissance
Ben Salem F./Taarit F./Ben El Rhouma M./Ben Lakhdar Z.
Can. J. Phys., Vol: 86, No: 7 , published: 28 November 2008
Теоретическое исследование структурных и энергетических параметров ван-дер-ваальсова комплекса катиона Li{+} с молекулой N[2]
Буланин К.М./Булычев В.П./Рязанцев М.Н.
Оптика и спектроскопия, Vol: 105, No: 6 , published: 26 November 2008
H-Комплексы O-винилацетоксима с трифторуксусной кислотой
Аксаментова Т.Н./Чипанина Н.Н./Михалева А.И./Трофимов Б.А.
Ж. общ. химии, Vol: 78, No: 4 , published: 25 November 2008
Получение и кристаллическая структура гидрата бис(цитрата) 4,7,13,16,21,24-гексаокса-1,10-диазониабицикло_(8.8.8_)гексакозана
Чехлов А.Н.
Ж. общ. химии, Vol: 78, No: 6 , published: 25 November 2008
Первый пример μ[3]-оксоацетата кобальта(III) с молекулами воды в апикальных положениях
Фишер А.И./Рузанов Д.О./Панина Н.С./и др.
Ж. общ. химии, Vol: 78, No: 11 , published: 25 November 2008
Photodissociation of hydrated hydrogen iodide clusters
Lee H.M./Klaski M./Kim K.S.
ChemPhysChem., Vol: 9, No: 4 , published: 24 November 2008
Which properties of a spanning network of hydration water enable biological functions?
Brovchenko I./Olienikova A.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Spectral signatures of the pentagonal water cluster in bacteriorhodopsin
Baer M./Mathias G./Kuo I.F.W./et al.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Thermodynamic and structural characterization of the transofrmation from a metastable low-density to a very high-density form of supercooled TIP4P-Ew model water
Paschek D./Ruppert A./Geiger A.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
The solvent-dependent shift of the amide I band of a fully solvated peptide as a local probe for the solvent composition in the peptide/solvent interface
Paschek D./Puhse M./Perez-Goicochea A./et al.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Sequence -specific positions of water molecules at the interface between DNA and minor groove binders
Spitzer G.M./Fuchs J.E./Markt P./et al.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
How does a membrane protein acieve a vectorial proton transfer via water molecules?
Wolf S./Freier E./Gerwert K.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Small-angle X-ray scattering and near-infrared vibrational spectroscopy of water confined in aerosol-OT reverse micelles
Balakrishnan S./Javid N./Weingartner H./Winter R.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Hydration dynamics of water near an amphiphilic model peptide at low hydration levels: a dielectric relaxation study
Sasisanker P./Weingartner H.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Effects of isomerization on the measured thermochemical properties of deprotonated glycine/protic-solvent clusters
Nieckarz R.J./Atkins C.G./McMahon T.B.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Deciphering the selectivity of bombyx mori pheromone binding protein for bymbykol over bombykal: a theoretical approach
Charlier L./Antonczak S./Jacquin-Joly E./et al.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
A single-molecule perpsective on the role of solvent hydrogen bonds in protein folding and chemical reactions
Dougan L./Koti A.S.R./Genchev G./et al.
ChemPhysChem., Vol: 9, No: 18 , published: 23 November 2008
Microsphere vs. microbelt morphology of ionic palladium(II) complexes
Noh T.H./Chun I.S./Lee Y.-A./et al.
Bull. Chem. Soc. Jpn., Vol: 81, No: 11 , published: 23 November 2008
О новых формулах распределения для классического газа, кластеров и фазовых переходов
Маслов В.П.
Теор. и мат. физ., Vol: 157, No: 2 , published: 20 November 2008
Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration
Busker M./Nispel M./H¨aber T./et al.
ChemPhysChem., Vol: 9, No: 11 , published: 18 November 2008
Selective homogeneous and heterogeneous gold catalysis with alkynes and alkenes: similar behavior, different origin
Garcia-Mota M./Cabello N./Maseras F./et al.
ChemPhysChem., Vol: 9, No: 11 , published: 18 November 2008
Secondary kinetic isotope effects as probes of environmentally-coupled enzymatic hydrogen tunneling reactions
Hay S./Pang J./Monaghan P.J./Wang X./et al.
ChemPhysChem., Vol: 9, No: 11 , published: 18 November 2008
Influence of solvent polarity and hydrogen bonding on the electronic transition of coumarin 120: a TDDFT study
Zhao W./Pan L./Bian W./Wang J.
ChemPhysChem., Vol: 9, No: 11 , published: 18 November 2008
Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer
Pitonak M./Riley K.E./Neogrady P./Hobza P.
ChemPhysChem., Vol: 9, No: 11 , published: 18 November 2008
Interactions of aromatic heterocycles with water: the driving force from free-jet rotational spectroscopy and model elextrostatic calculations
Maris Assimo/Melandri Sonia/Miazzi Marta/et al.
ChemPhysChem., Vol: 9, No: 9 , published: 09 November 2008
Gas phase ion chemistry of gold-silicon clusters
Cao Yali/Hockendorf Robert F./Beyer Martin K.
ChemPhysChem., Vol: 9, No: 10 , published: 09 November 2008
Effects of hydrogen bonding on tuning photochemistry: concerted hydrogen-bond strengthening and weakening
Zhao Guang-Jiu/Han Ke-Li
ChemPhysChem., Vol: 9, No: 13 , published: 09 November 2008
Defective continuous hydrogen-bond networks: an alternative interpretation of IR spectroscopy
Schmidt Diedrich A./Miki Kazushi
ChemPhysChem., Vol: 9, No: 13 , published: 09 November 2008
Cooperativity between the dihydrogen bond and the N...HC hydrogen bond in LiH-(HCN)n complexes
Li Qing-Zhong/Hu Ting/An Xiu-Lin/et al.
ChemPhysChem., Vol: 9, No: 13 , published: 09 November 2008
C-H bonds with a positive dipole gradient can form blue-shifting hydrogen bonds: the complex of halothane with methyl fluoride
Michielsen B./Herrebout W.A./Van der Veken B.J.
ChemPhysChem., Vol: 9, No: 12 , published: 06 November 2008
Avoided crossings between bound states of ultracold cesium dimers
Jeremy M. Hutson, Eite Tiesinga, and Paul S. Julienne
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 5 , published: 05 November 2008
Структура гидратной оболочки ионизированной молекулы HCl в парах воды
Шевкунов С.В.
Ж. физ. химии, Vol: 82, No: 11 , published: 02 November 2008
Квантово-топологический анализ коротких (сильных) водородных связей в трехмерных периодических кристаллах
Венер М.В./Манаев А.В./Егорова А.Н./Цирельсон В.Г.
Хим. физ., Vol: 27, No: 7 , published: 02 November 2008
Роль амино и карбоксигрупп при формировании геометрического и электронного строения феноксизамещенных циклофосфазенов
Бобров М.Ф./Цирельсон В.Г.
Ж. физ. химии, Vol: 82, No: 12 , published: 02 November 2008
Моделирование надмолекулярной организации и диэлектрической проинцаемости метанола в широком интервале параметров состояния, включая сверхкритическую область
Дуров В.А./Шилов И.Ю.
Ж. физ. химии, Vol: 82, No: 11 , published: 02 November 2008
Computationa study of CO reactivity with Nb[3]X heteronuclear clusters
Addicoat Matthew A./Methya Gregory F.
Austral. J. Chem., Vol: 61, No: 11 , published: 30 October 2008
Synthesis and structure of the potassium salt with monodeprotonated 1,2,3,-tri(ethoxycarbonylpropyl)-p-t-butylcalix_(6_)arene
Zheng Ze-Bao/Wu Ren-Tao/Li Ji-Kun/Sun Yi-Feng
Austral. J. Chem., Vol: 61, No: 7 , published: 30 October 2008
Two novel triazole-based metal-organic frameworks consolidated by a flexible dicarboxylate co-ligand: hydrothermal synthesis, crystal structure, and luminescence properties
Yang En/Cui/Liang Qing-Qing/Wang Xiu-Guang/Zhao Xiao-Jun
Austral. J. Chem., Vol: 61, No: 10 , published: 30 October 2008
Intramolecular hydrogen bonding of 5-acyl-3-methylrhodanines
Smith L.B./Hansen P.E.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
NMR study of blue-shifting hydrogen bonds formed by fluoroform in solution
Golubev N.S./Denisov G.S./Macholl S./et al.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
The effect of environment on the dynamics of proton dissociation in water
Radozkowicz L./Project E./Gepshtein R./et al.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
Ortho-nitrobenzaldehyde 1:1 water complexes. The influence of solute water interactions in the vertical excited spectrum
Leyva V./Corral I./Gonzalez L.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
Towards toroidal hydrogen bonds
Barth J./Manz J./Perez-Hernandez G./Sebald P.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
DFT study of proton dynamics in the potassium hydrogen maleate crystal: the infrared versus the inelastic neutron scattering spectra
Vener M.V./Manaev A.V./Hadzi D.D./Tsirelson V.G.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
Weak hydrogen bonds make a difference: dimers of jet-cooled halogenated ethanols
Scharge T./Wassermann T.N./Suhm M.A.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
Hydrogen interaction with single-walled carbon nanotubes
Yoshihara Kumiko/Ishida Kazuhiro/Wongwiriyapan Winadda/et al.
Appl. Phys. Express, Vol: 1, No: 9 , published: 29 October 2008
Взаимосвязь пространственной структуры молекул насыщенных углеводородов с теплотами их адсорбции
Сережкин В.Н./Прокаева М.А./Пушкин Д.В./и др.
Ж. физ. химии, Vol: 82, No: 8 , published: 23 October 2008
Упорядочение дипольных моментов молекул в наноразмерном кластере воды
Дубов Д.Ю./Востриков А.А.
Письма в ЖЭТФ, Vol: 88, No: 9-10 , published: 23 October 2008
Кластерный механизм антипарникового эффекта
Чуканов В.Н./Галашев А.Е.
Докл. РАН, Vol: 421, No: 6 , published: 23 October 2008
Фуллерит C[60], интеркалированный фреоном CH[2]F[2]
Шульга Ю.М./Мартыненко В.М./Баскаков С.А./и др.
Ж. физ. химии, Vol: 82, No: 7 , published: 23 October 2008
Изучение механизма самоконсервации газовых гидратов методами компьютерного моделирования
Субботин О.С./Белослудов В.Р./Бродская Е.Н./и др.
Ж. физ. химии, Vol: 82, No: 8 , published: 23 October 2008
Влияние внутримолекулярной водородной связи на адсорбционные свойства ароматических спиртов и тиолов
Варфоломеева В.В./Терентьев А.В./Буряк А.К.
Ж. физ. химии, Vol: 82, No: 6 , published: 23 October 2008
Density functional theory study on the interaction between formamide and guanine
Zhang An-guo/Qin Mei/Zhou Zheng-yu/et al.
Ж. физ. химии, Vol: 82, No: 7 , published: 23 October 2008
Стабильность плотнейших упаковок леннард-джонсовых частиц с подрешетками вакансии при отрицательных давлениях
Шестаков В.А./Косяков В.И.
Ж. физ. химии, Vol: 82, No: 8 , published: 23 October 2008
Рентгеноструктурный и конформационный анализ нового трехъядерного кластера осмия Os[3](_m,_h{2}-OCC[6]H[5])(_g{3}-C[3]H[5])(CO)[9]
Максаков В.А./Первухина Н.В./Подберезская Н.В./и др.
Ж. структур. химии, Vol: 49, No: 5 , published: 22 October 2008
Статистика разбиений кинетической энергии малых нанокластеров
Аквиланти В./Ломбардин А./Севрюк М.Б.
Хим. физ., Vol: 27, No: 11 , published: 22 October 2008
Исследование туннельной проводимости и электронной экранировки в нанокластерах d-металлов на поверхности графита
Пушкин М.А./Борисюк П.В./Троян В.И./и др.
Изв. РАН. Сер. физ., Vol: 72, No: 7 , published: 19 October 2008
Вторичная ионная эмиссия при бомбардировке висмута кластерными ионами Bi[m]{_-} и Au[m]{_-}
Морозов С.Н./Расулев У.Х.
Изв. РАН. Сер. физ., Vol: 72, No: 7 , published: 19 October 2008
Фрагментация распыленных кластеров Si[n]O[m]{+}: кинетические энергии распада и энергии диссоциации
Джемилев Н.Х./Коваленко С.Ф./Лифанова Л.Ф./и др.
Изв. РАН. Сер. физ., Vol: 72, No: 7 , published: 19 October 2008
Кинетические уравнения и рост нанокристаллов в методах молекулярно-пучковой эпитаксии
Трушин Ю.В./Куликов Д.В./Сафонов К.Л./Раушенбах Б.
Изв. РАН. Сер. физ., Vol: 72, No: 7 , published: 19 October 2008
Необычные супрамолекулярные донорно-акцепторные комплексы бис(краун)стильбенов и бис(краун)азобензола с аналогами виологенов
Громов С.П./Ведерников А.И./Ушаков Е.Н./Алфимов М.В.
Изв. РАН. Сер. хим., Vol: 2008, No: 4 , published: 14 October 2008
Hyperfine energy levels of alkali-metal dimers: Ground-state polar molecules in electric and magnetic fields
J. Aldegunde, Ben A. Rivington, Piotr S. Żuchowski, and Jeremy M. Hutson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 30 September 2008
Напряженные связи в кластерных комплексах[Re4Q4X12]4- (Q=S, Se, Te; X=F, CN-) по данным AIM и ELF
Рыжиков М.Р./Козлова С.Г./Габуда С.П.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Антисимметрия и стабильность водных систем. IV. Малые кластеры произвольной формы
Киров М.В.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Активация связи C_-S в мягких условиях: рентгеноструктурное и спектроскопическое исследование кластера Ru44S)(μ,η3-C3H5)2(CO)12
Приходько И.Ю./Кирин В.П./Максаков В.А./и др.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Кристаллическая структура K2[Mo3(PdPPh3)S4(C2O4)3(H2O)3 ] · 0 .5H2O
Гущин А.Л./Соколов М.Н./Наумов Д.Ю./Федин В.П.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Theoretical study of structure, stability and infrared spectra of hydrogen bonding complexes pairing N-nitrosodiethanolamine (NDELA) and one to five water molecules
Alizadeh R./Najafi N.M.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Антисимметрия и стабильность водных систем. III. Конформации гексагональных циклов
Киров М.В.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Равновесность, однородность и ацентричность структуры фольбортита Cu3(OH)2(V2O7)·2H2O
Кашаев А.А./Рождественская И.В./Баннова И.И./и др.
Ж. структур. химии, Vol: 49, No: 4 , published: 25 September 2008
Time-dependent density-functional-theory calculation of the van der Waals coefficient C6 of alkali-metal atoms Li, Na, K; alkali-metal dimers Li2, Na2, K2; sodium clusters Nan; and fullerene C60
Arup Banerjee, Jochen Autschbach, and Aparna Chakrabarti
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 11 September 2008
High-precision calculation of the dispersion coefficients of ground-state hydrogen using a variationally stable approach
Mauro Masili and R. J. Gentil
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 3 , published: 09 September 2008
Research on structure and vibrational frequency of GaN neutral and ion clusters
Li Enling/Ma Deming/Liu Mancang/Wang Xuewen
Acta opt. sin=Guangxue xuebao , Vol: 29, No: 12 , published: 31 August 2008
Light-induced collapse of metastable magnesium complexes formed in helium nanodroplets
Andreas Przystawik, Sebastian Göde, Tilo Döppner, Josef Tiggesbäumker, and Karl-Heinz Meiwes-Broer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 27 August 2008
From fission to explosion: Momentum-resolved survey over the Rayleigh instability barrier
M. Hoener, C. Bostedt, S. Schorb, H. Thomas, L. Foucar, O. Jagutzki, H. Schmidt-Böcking, R. Dörner, and T. Möller
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 18 August 2008
Prospects for producing ultracold NH3 molecules by sympathetic cooling: A survey of interaction potentials
Piotr S. Żuchowski and Jeremy M. Hutson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 01 August 2008
Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method
L. W. Wansbeek, B. K. Sahoo, R. G. E. Timmermans, B. P. Das, and D. Mukherjee
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 29 July 2008
Особенности прототропной таутомерии в 4-(1алкилбензимидазол-2-илазо)-2-пиразолин-5-онах
Морковник А.С./Диваева Л.Н./Ураев А.И./и др.
Изв. РАН. Сер. хим., Vol: 2008, No: 7 , published: 07 July 2008
Spectroscopic properties of a strongly anharmonic Mannich base N-oxide
Jezierska Aneta/Panek Jaroslaw J./Koli Aleksander
ChemPhysChem., Vol: 9, No: 6 , published: 19 June 2008
Водородная связь и структуры 2-, 3- и 4-бифенилметанолов
Бабков Л.М./Давыдова Н.А./Успенский К.Е.
Ж. структур. химии, Vol: 49, No: 3 , published: 19 June 2008
Кристаллическая структура и спектральные характеристики {[(C6H5)NH]2C=NH(C6H5)}[B(C65)4]· ·C2H5OH
Полянская Т.М./Ильинчик Е.А./Волков В.В./и др.
Ж. структур. химии, Vol: 49, No: 3 , published: 19 June 2008
Получение, молекулярная и кристаллическая структура 3-(1-амино-2,2,2-трифторэтилиден)-1,1,4,5,6,7-гексафториндан-2-она, 2-амино-1,1,4,5,6,7-гексафтор-3-трифторацетилендена и их комплексов с диоксаном и пиридином
Рыбалова Т.В./Карпов В.М./Гатилов Ю.В./Шакиров М.М.
Ж. структур. химии, Vol: 49, No: 3 , published: 19 June 2008
Predicting C-H/π interactions with nonlocal density functional theory
Hooper Joe/Cooper Valentino R./Thonhauser Timo/et al.
ChemPhysChem., Vol: 9, No: 6 , published: 19 June 2008
Особенности формирования заряженных и нейтральных наночастиц в углеводородно-воздушных пламенах
Савельев А.М./Старик А.М./Титова Н.С./Фаворский О.Н.
Докл. РАН, Vol: 420, No: 6 , published: 09 June 2008
First-principles study of static polarizability, first and second hyperpolarizabilities of small-sized ZnO clusters
Li Lei/Zhou Zuowan/Wang Xin/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 45 , published: 09 June 2008
Dimer formation in the gas and condensed phases probed by infrared spectroscopy
Borba Ana/Albrecht Merwe/Gomez-Zavaglia Andrea/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 46 , published: 09 June 2008
Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
Korona Tatiana
Phys. Chem. Chem. Phys., Vol: 10, No: 43 , published: 09 June 2008
An accurate analytic representation of the water pair potential
Cencek Wojciech/Szalewicz Krzysztof/Leforestier Claude/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 32 , published: 09 June 2008
Gas phase hydration of organic ions
Momoh Paul O./El-Shall M. Samy
Phys. Chem. Chem. Phys., Vol: 10, No: 32 , published: 09 June 2008
Water hydrogen bond analysis on hydrophilic and hydrophobic biomolecule sites
Russo Dnaiela/Ollivier Jacques/Teixeira Jose
Phys. Chem. Chem. Phys., Vol: 10, No: 32 , published: 09 June 2008
Site-specific addition of D2O to the (H2O)6"hydrated electron" cluster: isomer interconversion and substituion at the double H-bond acceptor (AA) electron-binding site
McCunn Laura R./Headrick Jeffrey M./Johnson Mark A.
Phys. Chem. Chem. Phys., Vol: 10, No: 21 , published: 09 June 2008
High-pressure gas hydrates
Loveday J.S./Nelmes R.J.
Phys. Chem. Chem. Phys., Vol: 10, No: 7 , published: 09 June 2008
Aromaticity and antiaromaticity in transition-metal systems
Zubarev Dmitry Yu/Averkiev Boris B./Zhai Hua-Jin/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 2 , published: 09 June 2008
Особенности строения комплексонов _- производных этилендиамина
Гридчин С.Н./Базанов М.И.
Изв. вузов. Химия и хим. технол., Vol: 51, No: 6 , published: 09 June 2008
Molecular recognition of a fluoride anion receptor: the importance of C–H (N–H)F and “electropositive field space”F interactions
Yan Shihai/Cho Seung Joo/Lee Sang Joo/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 47 , published: 09 June 2008
H-bond interactions between silicates and water during zeolite pre-nucleation
Mora-Fonz Miguel J./Catlow C. Richard A./Lewis Dewi W.
Phys. Chem. Chem. Phys., Vol: 10, No: 43 , published: 09 June 2008
Theoretical expoloration of the cooperative effect in NMF—NMF—amino acid residue hydrogen bonding system
Li Xichen/Liu WenIan/Sun Keining/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 36 , published: 09 June 2008
A theoretical study of medium effects on the structure of the glycine analogue aminomethylphosphonic acid
Benbrahim Nassera/Rahmouni Ali/Ruiz-Lopez Manuel F.
Phys. Chem. Chem. Phys., Vol: 10, No: 36 , published: 09 June 2008
The progression of storng and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives — a new bonding protocol for macromolecules?
Wolstenholme David J./Weigand Jan J./Cameron Elinor M./Cameron T. Stanley
Phys. Chem. Chem. Phys., Vol: 10, No: 24 , published: 09 June 2008
The shape of the potential energy curves for NHN+ hydrogen bonds and the influence of non-linearity
Majerz Irena/Olovsson Ivar
Phys. Chem. Chem. Phys., Vol: 10, No: 21 , published: 09 June 2008
The contribution of tunnelling to the 1,5 H-shift isomerisation reaction of alkoxyl radicals
Sommitz H.
Phys. Chem. Chem. Phys., Vol: 10, No: 7 , published: 09 June 2008
QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians
Geerke Daan P./Thiel Stephan/Thiel Walter/van Gunsteren Wilfred F.
Phys. Chem. Chem. Phys., Vol: 10, No: 2 , published: 09 June 2008
Two-eimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method
Ohisa Masayuki/Yamataka Hiroshi/Dupuis Michel/Aida Misako
Phys. Chem. Chem. Phys., Vol: 10, No: 6 , published: 09 June 2008
Theoretical analysis of the hydrogen bond of imidazolium C2-H with anions
Tsuzuki Seiji\Tokuda Hiroyuki\Mikami Masuhiro
Phys. Chem. Chem. Phys., Vol: 9, No: 34 , published: 28 May 2008
Межмолекулярные взаимодействия и молекулярная спектроскопия: от полуклассического представления квантовой теории к крыльям линий
Творогов С.Д.\Гордов Е.П.\Родимова О.Б.
Оптика атмосферы и океана, Vol: 20, No: 9 , published: 27 May 2008
О возможности экспериментального наблюдения отдельных вращательных линий димера воды в равновесной газовой фазе
Крупнов А.Ф.\Зобов Н.Ф.
Оптика атмосферы и океана, Vol: 20, No: 9 , published: 27 May 2008
Correlated proton motion in hydrogen bonded systems: tuning proton affinities
Lankau Timm\Yu Chin-Hui
Phys. Chem. Chem. Phys., Vol: 9, No: 2 , published: 27 May 2008
Дипольный захват медленного электрона кластером воды
Дубов Д.Ю.\Востриков А.А.
Письма в ЖЭТФ, Vol: 86, No: 7-8 , published: 23 May 2008
Sandwich-like compounds based on bare all-boron cluster B62−
Yang Lim-ming/Wang Jian/Ding Yi-hong/Sun Chia-chung
Phys. Chem. Chem. Phys., Vol: 10, No: 17 , published: 22 May 2008
Binuclear Robson type Ni(II) complex as a reactant supplementing our knowledge of the orientation effects in electrochemical kinetics
Krivenko Alexander G./Kotkin Alexander S./Simbirtseva Galina V./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 17 , published: 22 May 2008
Structure of hydrated clusters of dibenzo-18-crown-6-ether in a supersonic jet—encapsulation of water molecules in the crown cavity
Kusaka Ryoji/Inokuchi Yoshiya/Ebata Takayuki
Phys. Chem. Chem. Phys., Vol: 10, No: 41 , published: 20 May 2008
Two-particle density amtrix cumulant of coupled cluster theory
Korona Tatiana
Phys. Chem. Chem. Phys., Vol: 10, No: 37 , published: 20 May 2008
Density functional studies of model cerium oxide nanoparticles
Loschen Christoph/Migani Annapaola/Bromley Stefan T./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 37 , published: 20 May 2008
Developing paradigms of chemical bonding: adaptive natural density partitioning
Zubarev Dmitry Yu./Boldyrev Alexander I.
Phys. Chem. Chem. Phys., Vol: 10, No: 34 , published: 20 May 2008
Nanopatterned Ag substrates for SERS spectroscopy
Gellini Cristina/Muniz-Miranda Maruzio/Innocenti Massimo/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 31 , published: 20 May 2008
Loading-dependent structures of CO2 in the flexible molecular van der Waals hostp-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest–host stoichiometries
Udachin Konstantin A./Moudrakovski Igor L./Enright Gary D./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 31 , published: 20 May 2008
Thermal induced phase transitions and structural relaxation in apoferritin encapsulated copper nanoparticles
Ceolin Marcelo/Galvez Natividad/Dominguez-Vera Jose M.
Phys. Chem. Chem. Phys., Vol: 10, No: 29 , published: 20 May 2008
Kinetics of the X-ray induced gold nanoparticle synthesis
Plech Anton/Kotaidis Vassilios/Siems Andreas/Sztucki M.
Phys. Chem. Chem. Phys., Vol: 10, No: 26 , published: 20 May 2008
A calorimetric study on the low temperature dynamics of doped ice V and its reversible phase transition to hydrogen ordered ice XIII
Salzmann Christoph G./Radaelli Paolo G./Finney John L./Mayer Erwin
Phys. Chem. Chem. Phys., Vol: 10, No: 41 , published: 20 May 2008
Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface
Weck Philippe F./Kim Eunja/Lepp Stephen H./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 34 , published: 20 May 2008
Theoretical study of the interaction between HNZ (Z=O, S) and H2XNH2 (X=B, Al). Conventional and dihydrogen bonds
Trung Nguyen Tien/Hue Tran Thanh/Nguyen Minh Tho/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
Hydrogen bonding to divalent sulfur
Howard Daryl L./Kjaergaard Henrik G.
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
Linewidths of C[2]H[2] perturbed by H[2]: experiments and calculations from an ab initio potential
Thibault Franck/Corretja Benoit/Viel Alexandra/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 35 , published: 20 May 2008
Ion-mediated interactions between charged and neutral nanoparticles
Dahirel V./Jardat M./Dufreche J.F./Turq P.
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
A bond–bond description of the intermolecular interaction energy: the case of weakly bound N2–H2 and N2–N2 complexes
Capelletti D./Pirani F./Bussery-Honvault B./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 29 , published: 20 May 2008
[Cyanil]22 dimers possess long, two-electron ten-center (2e/10c) multicenter bonding
Garcia-Yoldi Inigo/Miller Joel S./Novoa Juan J.
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
Analytic three-dimensional ‘MLR’ potential energy surface for CO2–He, and its predicted microwave and infrared spectra
Li Hui/Le Roy Robert J.
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
Динамические процессы в нанокластерах при их взаимном скольжении с надтепловыми скоростями
Комаров В.В./Попова А.М./Шмидт Л./Юнгклас Х.
Вестн. МГУ. Сер. 3, Vol: 2009, No: 5 , published: 20 May 2008
Nanostructured Cu and Cu@Cu2O core shell catalysts for hydrogen generation from ammonia-borane
Kalidindi Suresh Babu/Sanyal Udishnu/Jagirdar Balaji R.
Phys. Chem. Chem. Phys., Vol: 10, No: 38 , published: 19 May 2008
Quantum chemical studies on hydrogen adsorption in carbon-based model systems: role of charged surface and the electronic induction effect
Srinivasu K./Chandrakumar K.R.S./Ghosh Swapan K.
Phys. Chem. Chem. Phys., Vol: 10, No: 38 , published: 19 May 2008
Molecular simulation of the salting out effect in the system H2S–H2O–NaCl
Vorholz Johannes/Maurer Gerd
Phys. Chem. Chem. Phys., Vol: 10, No: 48 , published: 19 May 2008
The measurable heat flux that accompanies active transport by Ca2+-ATPase
Bedeaxu Dick/Kjelstrup Signe
Phys. Chem. Chem. Phys., Vol: 10, No: 48 , published: 19 May 2008
The intermolecular potential in NO–N2 and (NO–N2)+ systems: implications for the neutralization of ionic molecular aggregates
Bartolomei Massimiliano/Cappelletti David/de Petris Giulia/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 39 , published: 19 May 2008
Межмолекулярные взаимодействия и спектрально-люминесцентные свойства оптических молекулярных сенсоров
Плотников В.Г.\Сажников В.А.\Алфимов М.В.
Химия высок. энергий, Vol: 41, No: 5 , published: 15 May 2008
Кристаллизация и плавление системы зарядов в кластере жидкого гелия
Лившиц А.М.\Лозовик Ю.Е.
Ж. эксперим. и теор. физ., Vol: 132, No: 3 , published: 15 May 2008
Внутри- и межмолекулярные взаимодействия в ряду ациклических и макроциклических соединений, содержащих нуклеотидные основания и их производные
Семенов В.Э.\Чернова А.В.\Шагидуллин Р.Р.\и др.
Ж. общ. химии, Vol: 77, No: 9 , published: 15 May 2008
Квантовохимическое исследование структуры и реакционной способности 5-пиразолонов, их тио- и селеноаналогов. ~I~X. 1-Метилпиразол-2-ин-5-он, его тио- и селеноаналоги в реакциях H-комплексообразования в газовой фазе и растворах
Чмутова Г.А.\Исмагилова Э.Р.\Шамов Г.А.
Ж. общ. химии, Vol: 77, No: 9 , published: 15 May 2008
Nature and physical origin of CH/π interaction: significant difference from conventional hydrogen bonds
Tsuzuki Seiji/Fujii Asuka
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and π-aromatic stacking interactions with amino acid residues
Cysewski Piotr
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Substituent effects in parallel-displaced π-π interactions
Arnstein Stephen A./Sherrill C. David
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations
Cozzi Franco/Annunziata Rita/Benaglia Maurizio/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions
Morgado Claudio A./Hillier Ian H./Burton Neil A./McDouall Joseph J.W.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Describing weak interactions of biomolecules with dispersion-corrected denstiy functional theory
Lin I-Chun/Rothlisberger Ursula
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections
Sharma Raman/McNamara Jonathan P./Raju Rajesh K./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Moller-Plesset perturbation theory
Hill J. Grant/Platts James A.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Controlled aggregation of adenine by sugars: physicochemical studies, molecular modelling simulations of sugar-aromatic CH-_p stacking interactions, and biological sinificance
Maresca Marc/Derghal Adel/Carravagna Celine/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Computational comprasion of the stacking interactions between the aromatic amino acids and the natural or (cationic) mehylated nucleobases
Rutledge Lesley R./Durst Holly F./Welmore Stacey D.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Non-standard base pairing and stacked structures in methyl xanthine clusters
Callahan Michael P./Gengeliczki Zsolt/Svadlenak Nathan/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
CH/π interactions in methane clusters with polycyclic aromatic hydrocarbons
Tsuzuki Seiji/Honda Kazumasa/Fujii Asuka/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Accurate calculations of intermolecular interaction energies using explicity correlated wave functions
Marchetti Oliver/Werner Hans-Joachim
Phys. Chem. Chem. Phys., Vol: 10, No: 23 , published: 14 May 2008
Structures and interaction energies of stacked graphene-nucleiobase complexes
Antony Jens/Grimme Stefan
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
Bachorz Rafal A./Bischoff Florian A./Hofener Sebastian/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Competition between stacking and hydrogen bonding: theoretical study of the phenol···Ar cation and neutral complex and comparison to experiment
Cerny Jiri/Tong Xin/Hobza Pavel/Muller-Dethlefs Klaus
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
N-H···π interactions in pyrroles: systematic trends from the vibrational spectroscopy of clusters
Dauster Ingo/Rice Corey A./Zielke Philipp/Suhm Martin A.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Fluorine substitution and nonconventional OH···π intramolecular bond: high-resolution UV spectroscopy and ab initio calculations of 2-(p-fluorophenyl)ethanol
Karaminkov Rosen/Chervenkov Sotir/Neusser Hans J.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
On the nature of the unusually long OO bond in HO3 and HO4 radicals
Mansergas Alex\Anglada Josep M.\Olivella Santiago\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 44 , published: 14 May 2008
Performance of spin-component-scaled Moller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
Takatani Tait\Sherrill C. David
Phys. Chem. Chem. Phys., Vol: 9, No: 46 , published: 14 May 2008
Crystal packing of TCNQ anion π-radicals governed by intermolecular covalent π-π bonding: DFT calculations and statistical analysis of crystal structures
Huang Jingsong/Kingsbury Stephanie/Kertesz Miklos
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Ab initio study of substituent effects in the interactions of dimethyl ether with aromatic rings
Amicangelo Jay C./Gung Benjamin W./Irwin Daniel G./Romano Natalie C.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory
Jha Prakash Chandra/Rinkevicius Zilvinas/Agren Hans/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
Podeszwa Rafal/Szalewicz Krzysztof
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Structures and electronic properties of C56Cl8 and C56Cl10 fullerene compounds
Chen De-Li\Tian Wei Quan\Feng Ji-Kang\Sun Chia-Chung
ChemPhysChem., Vol: 8, No: 16 , published: 13 May 2008
Времена жизни и динамика водородных связей жидкой воды
Чумаевский Н.А.\Родникова М.Н.\Виноградов С.А.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Промежуточный максимум на кривой радиального распределения воды и его связь с топологией сетки водородных связей в жидкой воде
Соловей А.Б.\Лобышев В.И.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Функциональная модульная динамическая модель поверхностного слоя воды
Бульенков Н.А.\Желиговская Е.А.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Применение модели погруженного атома к жидким металлам. Жидкий рубидий
Белащенко Д.К.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Tuning the geometric structure by doping silicon clusters
Gruene Philipp/Fielicke Andr~1e/Meijer Gerard/et al.
ChemPhysChem., Vol: 9, No: 5 , published: 10 May 2008
Global geometry optimization of water clusters (H[2]O)[n] (n _< 14) using a single-parent genetic algorithm
Zhang Su-Ling\Chen Hong-Shan\Song Yan\Yin Yue-Hong
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Ground-state structure and magnetisms of Ge[n]Fe (n=1_-8) clusters: the density functional investigations
Zhao Wen-Jie\Yang Zhi\Yan Yu-Li\et al.
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Characterization of the orientation of ethanol-water clusters by polarized fluorescence spectrum
Liu Ying\Song Chun-Yuan\He Wen-Liang\et al.
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Theoretical study of the effect of potential models on scallering cross sections for He-HF system
Yu Chun-Ri\Wang Rong-Kai\Cheng Xin-Lu\Yang Xiang-Dong
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Unprecedented flexibility of the >Ti=Si< group for the addition of H2
Maj Lukasz\Grochala Wojciech
Phys. Chem. Chem. Phys., Vol: 9, No: 21 , published: 06 May 2008
Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho
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Ricchiardi Gabriele\Vitillo Jenny G.\Cocina Donato\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 21 , published: 06 May 2008
Внутренняя динамика димеров (H[2]O)[2] и (D[2]O)[2]. ~I~I. Эффективные операторы физических величин при учете инверсионного и обменного движений
Буренин А.В.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Внутренняя динамика димеров (H[2]O)[2] и (D[2]O)[2]. ~I~I~I. Описание с учетом инверсионного, обменного и бифуркационного движений
Буренин А.В.
Оптика и спектроскопия, Vol: 104, No: 4 , published: 25 April 2008
Ab initio study of structure and stability of M[2]Al[2] (M=Cu, Ag, and Au) clusters
Liu FengLi\Zhao YongFang\Li XinYing\Hao FengYou
Austral. J. Chem., Vol: 60, No: 3 , published: 24 April 2008
A high-resolution infrared spectroscopic investigation of the halogen atom-HCN entrance channel complexes solvated in superfluid helium droplets
Merritt Jeremy M.\K~:upper Jochen\Miller Roger E.
Phys. Chem. Chem. Phys., Vol: 9, No: 3 , published: 24 April 2008
Computing the 1H NMR spectrum of a bulk ionic liquid from snapshots of car-parrinello molecular dynamics simulations
Bagno Alessandro\D'Amico Fabio\Saielli Giacomo
ChemPhysChem., Vol: 8, No: 6 , published: 22 April 2008
Nanometer scale carbon structures for charge-transfer systems and photovoltaic applications
Guldi Dirk M.
Phys. Chem. Chem. Phys., Vol: 9, No: 12 , published: 22 April 2008
Approaching actinide(+III) hydration from first principles
Wiebke J.\Moritz A.\Cao X.\Dolg M.
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
Структурная организация жидких низкомолекулярных эпоксидных олигомеров
Киселев М.Р.\Бардышев И.И.
Ж. физ. химии, Vol: 81, No: 2 , published: 21 April 2008
Адиабатическая ионизация кластеров воды. Неэмпирическая динамическая модель
Новаковская Ю.В.
Ж. физ. химии, Vol: 81, No: 2 , published: 21 April 2008
A computational characterization of the hydrogen-bonding and stacking interactions of hypoxanthine
Rutledge Lesley R.\Wheaton Craig A.\Wetomre Stacey D.
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
Гидрохлорид и гидрофторид 7-оксабицикло_(2.2.1_)гептана: квантовохимическое исследование
Семенов С.Г.\Сиголаев Ю.Ф.\Беляков А.В.
Ж. общ. химии, Vol: 76, No: 12 , published: 21 April 2008
Ab initio study on the decomposition of first excited state HOOO radicals
Yang Jing\Li Qian Shu\Zhang Shaowen
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
p-Benzoquinone in aqueous solution: stark shifts in spectra, asymmetry in solvent structure
Ohrn Anders\Aquilante Francesco
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
Сольватохромия гетероароматических соединений. ~X~X~X~I. Энергетика водородной связи N-метил-трифторметансульфонамида с простыми эфирами
Стерхова И.В.\Вокин А.И.\Ознобихина Л.И.\и др.
Ж. общ. химии, Vol: 77, No: 2 , published: 14 April 2008
Rotational spectrum of a chiral α-hydroxyester: conformation stability and internal rotation barrier heights of methyl lactate
Borho Nicole\Xu Yunjie
Phys. Chem. Chem. Phys., Vol: 9, No: 11 , published: 13 April 2008
Probing chiral interfaces by infrared spectroscopic mehtods
Bieri Marco\Gautier Cyrille\Burgi Thomas
Phys. Chem. Chem. Phys., Vol: 9, No: 6 , published: 11 April 2008
Stabilisation energy of C6H6··· C6X6 (X=F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
Pluhackova Kristyna\Jurecka Petr\Hobza Pavel
Phys. Chem. Chem. Phys., Vol: 9, No: 6 , published: 11 April 2008
Импульсный дефотолиз в эмульсионных нанокристаллах галогенидов серебра. ~I. Рекомбинационные процессы на ранних стадиях фотолиза
Михайлов В.Н.\Стаселько Д.И.
Оптика и спектроскопия, Vol: 102, No: 6 , published: 11 April 2008
Исследование колебательных состояний нанокристаллического углерода методом спектроскопии диффузного отражения
Бехтерев А.Н.\Золотарев В.М.
Оптика и спектроскопия, Vol: 102, No: 6 , published: 11 April 2008
Кластеры и фазовые переходы
Смирнов Б.М.
Успехи физ. наук, Vol: 177, No: 4 , published: 11 April 2008
Кластерная температура. Методы ее измерения и стабилизации
Макаров Г.Н.
Успехи физ. наук, Vol: 178, No: 4 , published: 11 April 2008
Solvent effects on hydrogen bonding between ethanol and acrylic esters
Sivagurunathan P.\Liakath Ali Khan F.\Ramachandran K.
Z. phys. Chem., Vol: 221, No: 2 , published: 11 April 2008
Исследование водородных связей, образованных гипофосфорной кислотой, методом ЯМР {1}H, {2}H, {31}P и {15}N в режиме медленного обмена
Голубева Н.С.\Асфин Р.Е.\Смирнов С.Н.\Толстой П.М.
Ж. общ. химии, Vol: 76, No: 6 , published: 11 April 2008
A transferable coarse-grained model for hydrogen-bonding liquids
Golubkov Pavel A./Wu Johny C./Ren Pengyu
Phys. Chem. Chem. Phys., Vol: 10, No: 15 , published: 11 April 2008
Helices and sheets in vacuo
Jarrold Martin F.
Phys. Chem. Chem. Phys., Vol: 9, No: 14 , published: 10 April 2008
Long range nonadiabatic couplings and the cluster-size dependence of the lifetime of excited hydrated electrons
Fischer S.F.\Dietz W.
Z. phys. Chem., Vol: 221, No: 5 , published: 10 April 2008
Photodetachment photoelectron spectroscopy of the weakly bound OClO{_-}~xH[2]O complex
Tschurl M.\Boesl U.
Z. phys. Chem., Vol: 221, No: 5 , published: 10 April 2008
Van der Waals bonding to a molecule with _p-electron conjugation: styrene-argon complex studied by mass selective high resolution R2PI UV spectroscopy and ab-initio calculations
Chervenkov S.\Wang P.\Chakraborty T.\Neusser H.J.
Z. phys. Chem., Vol: 221, No: 5 , published: 10 April 2008
Mechanistic studies on the nucleation of zinc sulphide nanoparticles by means of XAFS spectroscopy
Krishnan Venkata/Camozzo Daniele/Armelao Lidia/et al.
Z. phys. Chem., Vol: 222, No: 4 , published: 10 April 2008
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
Iannuzzi Marcella\Hutter Jurg
Phys. Chem. Chem. Phys., Vol: 9, No: 13 , published: 10 April 2008
Electronic spectra of hydrogen-bonded self and water complexes of indazole
Jalviste Erko/Diarzytski Siarhei/Temps Friedrich
Z. phys. Chem., Vol: 222, No: 4 , published: 10 April 2008
Theoretical calculation of the differential cross section for He-NO collision system
Wang Rong-Kai\Linghu Rong-Feng\Yang Xiang-Dong
Acta phys. sin., Vol: 56, No: 4 , published: 10 April 2008
Application of valence-bond techniques to the study of weakly bound complexes. The potential energy surface of the Ne-CH4 system
Cargnoni F.\Mella M.\Raimondi M.
Phys. Chem. Chem. Phys., Vol: 9, No: 20 , published: 10 April 2008
Ионизация натрия в кластерах воды
Воронцов А.В.\Новаковская Ю.В.
Ж. физ. химии, Vol: 81, No: 5 , published: 01 April 2008
Micro-hydration of the MgNO3+ cation in the gas phase
Jagoda-Cwiklik Barbara\Jungwirth Pavel\Rulisek Lubomirth\et al.
ChemPhysChem., Vol: 8, No: 11 , published: 01 April 2008
Водородная связь в димерах FH...FM (M=Li, Na, K): неэмпирические расчеты
Миняев Р.М.\Гетманский И.В.\Стариков А.Г.
Ж. физ. химии, Vol: 81, No: 7 , published: 01 April 2008
Моделирование нанокластеров кристаллических модификаций диоксида титана методом молекулярной динамики
Филюков Д.В.\Бродская Е.Н.\Пиотровская Е.М.\Де Леу С.В.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Межмолекулярные взаимодействия 1-винил-1,2,4-триазола в различных растворителях
Ермакова Т.Г.\Кузнецова Н.П.\Татарова Л.А.\Лопырев В.А.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Фотоника димеров цианиновых красителей
Чибисов А.К.
Химия высок. энергий, Vol: 41, No: 3 , published: 01 April 2008
Energetics and structure of the initial stages of nucleation of (SiO2)N species: possible routes to highly symmetrical tetrahedral clusters
Brombley Stefan T.\Illas Francesc
Phys. Chem. Chem. Phys., Vol: 9, No: 9 , published: 01 April 2008
Hydration and stability of nucleic acid bases and base pairs
Kabelac Martin\Hobza Pavel
Phys. Chem. Chem. Phys., Vol: 9, No: 8 , published: 01 April 2008
Caclulation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
Hill J. Grant\Platts James A.\Werner Hans-Joachim
Phys. Chem. Chem. Phys., Vol: 8, No: 35 , published: 01 April 2008
Квантово-химический прогноз образования водородных связей между молекулами N-фенил-N_"-изопропил-n-фенилендиамина и N,N_"-дифенил-n-фенилендиамина
Мухутдинов Э.А.\Мухутдинов А.А.\Коваленко В.И.\Сольяшинова О.А.
Ж. физ. химии, Vol: 81, No: 5 , published: 01 April 2008
On the origin of the redshift of the OH stretch in Ice Ih: evidence from the momentum distribution of the protons and the infrared spectral density
Burnham C.J.\Reiter G.F.\Mayers J.\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 34 , published: 01 April 2008
Detection of hydrogen bonding in solution: A 2H nuclear magnetic resonance method based on rotational motion of a donor/acceptor complex
Szymczak Nathaniel K.\Oelkers Alan B.\Tyler David R.
Phys. Chem. Chem. Phys., Vol: 8, No: 34 , published: 01 April 2008
Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes
Huang Liang-Liang\Shao Qing\Lu Ling-Hong\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 33 , published: 01 April 2008
Влияние изобарического нагрева на образование водородных связей в докритической воде
Опарин Р.Д.\Федотова М.В.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Молекулярное строение комплексов с бифуркационной водородной связью. ~I~V. Сольватные H-комплексы N-метилтрифторметансульфонамида в апротонных протофильных средах
Стерхова И.В.\Чипанина Н.Н.\Шаинян Б.А.\Турчанинов В.К.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Сольватохромия гетероароматических соединений. ~X~X~X. N-Метилтрифтометансульфонами как донор водородной связи
Стерхова И.В.\Чипанина Н.Н.\Шаинян Б.А.\Турчанинов В.К.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Экспериментальные свидетельства стереоконтролируемого образования межмолекулярных водородных связей C_-H...O в растворах
Ксианг Ш.\Ю Г.\Лианг Е.\Вю Л.
Ж. общ. химии, Vol: 77, No: 1 , published: 01 April 2008
Взаимодействие некоторых циклических кетенацеталей с малеиновыми ангидридом и акрилонитрилом
Зайцева В.В.\Тюрина Т.Г.\Фарафонова А.В.\Зайцев С.Ю.
Ж. общ. химии, Vol: 77, No: 6 , published: 01 April 2008
Protein-bound chromophores astaxanthin and phytochromobilin: excited state quantum chemical studies
Durbeej Bo\Eriksson Leif A.
Phys. Chem. Chem. Phys., Vol: 8, No: 35 , published: 01 April 2008
Reduced dimensionality quantum dynamics of Cl+CH4HCl+CH[3 on an ab initio potential
Banks Simon T.\Clary David C.
Phys. Chem. Chem. Phys., Vol: 9, No: 8 , published: 01 April 2008
Молекулярно-динамический расчет спектров поглощения ИК-излучения молекулярными кластерами
Новрузова О.А.\Новрузов А.Н.\Разманова О.Р.\Галашев А.Е.
Хим. физ., Vol: 26, No: 7 , published: 31 March 2008
Structures and infrared spectra of fluoride_-hydrogen sulfide clusters from ab initio calculations: F{_-}-(H[2]S)[n], n=1_-5
Wild D.A.\Lenzer T.
Phys. Chem. Chem. Phys., Vol: 7, No: 22 , published: 31 March 2008
Hydrogen bonding interaction between methyl methacrylate and alcohols
Sivagurunathan P.\Dharmalingam K.\Ramaschandran K.
Z. phys. Chem., Vol: 219, No: 12 , published: 31 March 2008
Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters
Sobolewski Andrzej L.\Domcke Wolfgang
Phys. Chem. Chem. Phys., Vol: 9, No: 29 , published: 28 March 2008
Endohedral clustefullerenes - playing with cluster and cage sizes
Dunsch Lothar\Yang Sahngfeng
Phys. Chem. Chem. Phys., Vol: 9, No: 24 , published: 28 March 2008
Синтез и структуроне исследование N_"-(4,6-дифенилпиримидин-2-ил)метилпропионогидразида
Резинских З.Г.\Слепухин П.А.\Первова И.Г.\и др.
Ж. общ. химии, Vol: 77, No: 8 , published: 28 March 2008
_p-Radical cationic salts of tetrathiafulvalene derivatives with pyromellitate
Shiono Kazuhiko\Naito Toshio\Inabe Tamotsu
Bull. Chem. Soc. Jpn., Vol: 80, No: 3 , published: 28 March 2008
Chirality transfer through hydrogen-bonding: experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water
Losada Martin\Xu Yunjie
Phys. Chem. Chem. Phys., Vol: 9, No: 24 , published: 28 March 2008
О влиянии геометрии водородного мостика на колебаельные спектры воды: простейшие модели потенциала Н-связи
Ефимов Ю.Я.
Ж. структур. химии, Vol: 49, No: 2 , published: 26 March 2008
Recognition properties of flavin analogues with bile acid-based receptors: role os steric effects in hydrogen bond based molecular recognition
Chattopadhyay Prosenjit/Nagpal Rekha/Pandey Pramod S.
Austral. J. Chem., Vol: 61, No: 3 , published: 22 March 2008
Рентгеноспектральная диагностика ультракороткого лазерно-кластерного взаимодействия на этапе неадиабатического разлета кластеров
Фаенов А.Я.\Магунов А.И.\Пикуз Т.А.\и др.
Письма в ЖЭТФ, Vol: 86, No: 3-4 , published: 20 March 2008
Band contour in Raman spectra of mehane and its gaseous mixtures with Kr and Ar
Kuyliev B.T.\Orlova N.D.\Pozdnyakova L.A.\et al.
Укр. фiз. ж., Vol: 52, No: 5 , published: 20 March 2008
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
McNamara Jonathan P.\Hillier Ian H.
Phys. Chem. Chem. Phys., Vol: 9, No: 19 , published: 20 March 2008
Consequences of chain networks on thermodynamic, dielecric and structural properties for liquid water
Head-Gordon Teresa\Rick Steven W.
Phys. Chem. Chem. Phys., Vol: 9, No: 1 , published: 20 March 2008
Direct observation of the solvent reorientation dynamics in the "twisted" intramolecular charge-transfer process of cyanophenyldisilane-water cluster by transient infrared spectroscopy
Ishikawa Haruki\Sugiyama Masuyuki\Setaka Wataru\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 1 , published: 20 March 2008
Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
Ohrn A.\Karlstrom G.
ChemPhysChem., Vol: 8, No: 4 , published: 20 March 2008
Entrapped bonded hydrogen in a fullerene: the five-atom cluster Sc3CH in C80
Krause M.\Ziegs F.\Popov A.A.\Dunusch L.
ChemPhysChem., Vol: 8, No: 4 , published: 20 March 2008
The shape of leucine in the gas phase
Cocinero E.J.\Lesarri A.\Grabow J.-U.\et al.
ChemPhysChem., Vol: 8, No: 4 , published: 20 March 2008
Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies
Wang Lin\Yang Minghui\McKellar A.R.W.\Zhang Dong H.
Phys. Chem. Chem. Phys., Vol: 9, No: 1 , published: 20 March 2008
Устойчивость молекулярной формы HCl в парах воды. Компьютерное моделирование
Шевкунов С.В.
Ж. общ. химии, Vol: 78, No: 3 , published: 17 March 2008
Молекулярное строение 6-метилурацила в газовой фазе и изучение системы 6-метил-урацил_-вода
Наумов В.А.
Ж. общ. химии, Vol: 78, No: 3 , published: 17 March 2008
Внутренняя динамика димеров (H[2]O)[2] и (D[2]O)[2]. I. Классификация стационарных состояний при учете инверсионного и обменного движений
Буренин А.В.
Оптика и спектроскопия, Vol: 104, No: 3 , published: 16 March 2008
Geometric isotope effect on the N2H7+ cation and N2H5- anion by ab initio path integral molecular dynamics simulation
Ishibashi H./Hayashi A./Shiga M./Tachikawa M.
ChemPhysChem., Vol: 9, No: 3 , published: 15 March 2008
Impact-parameter dependence of the energy loss of fast molecular clusters in hydrogen
R. C. Fadanelli, P. L. Grande, and G. Schiwietz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 3 , published: 12 March 2008
Neutron investigations of the interaction of surfactant molecules in non-polar solvent
Petrenko V.I./Bulavin L.A./Avdeev M.V./et al.
Укр. фiз. ж., Vol: 53, No: 3 , published: 02 March 2008
Electron microscopy study and computer-based analysis of their numerical characteristics
Bolesta I.M./Hrytskiv R.I./Datsiuk Yu.R./Pavlishenko B.M.
Укр. фiз. ж., Vol: 53, No: 3 , published: 02 March 2008
Fluorescence quenching in cyclic hydrogen-bonded complexes of 1H-pyrrolo[3,2-h]quinoline with methanol: cluster size effect
Nosenko Yevgeniy\Kyrychenko Alexander\Thummel Randolph\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 25 , published: 02 March 2008
Geometry dependence of spin-spin couplings in cyanamide by DFT analysis
Van Mourik Tanja\Dingley Andrew J.
ChemPhysChem., Vol: 8, No: 2 , published: 02 March 2008
Geometric H/D isotope effects and cooperativity of the hydrogen bonds in prophycene
Shibl Mohamed F.\Pietrzak Mariusz\Limbach Hans-Heinrich\Kuhn Oliver
ChemPhysChem., Vol: 8, No: 2 , published: 02 March 2008
Electron-vibration approximation method for hydrogen isotope compounds Al[2]O[3] X (X=H, D, T)
Chen Xiao-Hong\Wang Ling\Zhu Zheng-He\Luo Shun-Zhong
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
First principles study of lowest energy structures and electronic properties of Ge[n]B (n=12_-19) clusters
Jing Qun\Zhang Jun\Wang Qing-Lin\Luo You-Hua
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Structures and magnetism of small B[n]Ni (n _< 5) clusters
Lei Xue-Ling\Wang Qing-Lin\Yan Yu-Li\et al.
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation
Wang Yan\Zhang Shu-Dong\Zhu Xiang-Jun\Kong Xiang-He
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Formation of large molecular cluster anions and elucidation of their electronic structures
Mitsui Masaaki\Nakajima Atsushi
Bull. Chem. Soc. Jpn., Vol: 80, No: 6 , published: 01 March 2008
Дигидрат мезитиленсульфокислоты: структура и протонная проводимость
Писарева А.В./Шилов Г.В./Карелин А.И./и др.
Изв. РАН. Сер. хим., Vol: 2008, No: 2 , published: 24 February 2008
Enhanced Raman scattering provided by fullerene nanoclusters
Razbirin B.S./Sheka E.F./Starukhin A.N./et al.
Письма в ЖЭТФ, Vol: 87, No: 3-4 , published: 15 February 2008
Photo-induced state conversion mechanism of an optically durable molecular memory with controlled hydrogen bonding. A spin-orbit CI study of [ {Co(2,2' - biimidazole)(C6H4O2)(NH3)2}2]
Mori Hirotoshi/Miysohi Eisaku
Bull. Chem. Soc. Jpn., Vol: 81, No: 2 , published: 11 February 2008
Intermolecular interactions between halothane and dimethyl ether: a cryosolution infrared and ab initio study
Michielsen Bart\Herrebout Wouter A.\Van der Veken Benjamin J.
ChemPhysChem., Vol: 8, No: 8 , published: 09 February 2008
The absorption spectrum of anisole and the anisole/CO[2] 1:1-cluster. The influence of intermolecular interaction on intramolecular vibrations
Gemechu A.S.\Hoffmann L.J.H.\Varquardt S.\et al.
Z. phys. Chem., Vol: 218, No: 1 , published: 09 February 2008
Study on the (H~I)[m](H[2]O)[n] clusters by photofragment translational spectroscopy and ab-initio calculation
Bi Weibin\Xu Xiling\Huang Jiangou\et al.
Z. phys. Chem., Vol: 221, No: 6 , published: 09 February 2008
The nickel(~I~I)/2,4,6-tirs(2-pyridyl)-1,3,5-triazine system: synthesis and cyrstallographic characterization of a series of complexes
Zibaseresht Ramin\Hartshorn Richard M.
Austral. J. Chem., Vol: 58, No: 5 , published: 09 February 2008
Characterizing chemcial bond strengths using generalized compliance constants
Brandhorst Kai\Grunenberg Jorg
ChemPhysChem., Vol: 8, No: 8 , published: 09 February 2008
Theoretical studies of structural, energetic, and electronic properties of clusters
Springborg Michael/Dong Yi/Grigoryan Valeri G./et al.
Z. phys. Chem., Vol: 222, No: 2-3 , published: 06 February 2008
Study of the functional form of intermolecular potential on the basis of self-diffusion of liquid molecules
Bardik V.Yu.\Shakun K.S.
Укр. фiз. ж., Vol: 50, No: 7 , published: 04 February 2008
How substantial is the role of the H-bond network in water?
Bulavin L.A.\Malomuzh N.P.\Shakun K.S.
Укр. фiз. ж., Vol: 50, No: 7 , published: 04 February 2008
The structures and electronic states of zinc-water clusters ZnnH2O)m (n=1-32 and m=1-3)
Tachikawa Hiroto\Iokibe Kei\Azumi Kazuhisa\Kawabata Hiroshi
Phys. Chem. Chem. Phys., Vol: 9, No: 30 , published: 03 February 2008
Assembly of hexamolybdenum metallic clusters on silicon surfaces
Ababou-Girard S.\Cordier S.\Fabre B.\et al.
ChemPhysChem., Vol: 8, No: 14 , published: 03 February 2008
Endohedral stannaspherenes Mn@Sn12 and its dimer: ferromagnetic or antiferromagnetic?
Matxain Jon M.\Piris Mario\Formoso Elena\et al.
ChemPhysChem., Vol: 8, No: 14 , published: 03 February 2008
C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation
Wang Weizhou\Pito~3n~1ak Michal\Hobza Pavel
ChemPhysChem., Vol: 8, No: 14 , published: 03 February 2008
Quantifying hydrogen-bonding strength: the measurement of 2hJNN couplings in self-assembled quanosines by solid-state 15N spin-echo MAS NMR
Pham Tran N.\Griffin John M.\Masiero Stefano\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 26 , published: 03 February 2008
Non-resonance-assisted hydrogen bonding in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen couterparts
Sanz Pablo\Mo Otilla\Yanez Manuel\Elguero Jose
ChemPhysChem., Vol: 8, No: 13 , published: 03 February 2008
On the nature of hydrogen bonds. An overview on computational studies and a word about patterns
Rozas Isabel
Phys. Chem. Chem. Phys., Vol: 9, No: 22 , published: 03 February 2008
Photogeneration of two metastable NO linkage isomers with high populations of up to 76% in trans-[(RuCl(py)4(NO)][PF[6]]2·1/2H2O
Schaniel Dominik\Cormary Benoit\Malfant Isabelle\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 28 , published: 03 February 2008
Oxidation of aromatic alkynes with nitrate radicals (NO[3]{~x}): an experimental and computational study on a synthetically highly versatile radical
Wille Uta\Andropof Jilliarne
Austral. J. Chem., Vol: 60, No: 7 , published: 03 February 2008
Ассоциация молекул в смеси диметилсульфоксид_-нитрометан по данным спектроскопии комбинационного рассеяния света и квантово-химических расчетов
Краузе А.С.\Хатмуллина М.Т.\Рабчук Л.В.
Ж. физ. химии, Vol: 81, No: 8 , published: 02 February 2008
Теоретическое исследование строения димеров (O_!Si)-(ацетоксиметил)трифторсилана
Чипанина Н.Н.\Аксаментова Т.Н.\Воронков М.Г.\Турчанинов В.К.
Ж. структур. химии, Vol: 47, No: 6 , published: 28 January 2008
Изучение кооперативных водородных связей в каликс_(4_)- и каликс_(6_)аренах методами ab initio и функционала плотности
Новиков А.Н.\Бачериков В.А.\Шапиро Ю.Е.\Грень А.И.
Ж. структур. химии, Vol: 47, No: 6 , published: 28 January 2008
Рентгеноструктурное исследование силоксанов. ~I. Влияние органических заместителей при атоме кремния на строение и образование различных систем водородных связей в нециклических трисилоксан-1,5-диолах
Малиновский С.Т.\Валлина А.Т.\Штокли-Еванс Е.
Ж. структур. химии, Vol: 47, No: 6 , published: 28 January 2008
Study on the structure and stability of the Al[2]O[3]H[x] (x=1_-3) molecules by density function theory
Chen Xiao-Hong\Gao Tao\Zhu Zheng-He\Luo Shun-Zhong
Acta phys. sin., Vol: 56, No: 1 , published: 27 January 2008
Исследование оксофторотитанатов (NH4)3TiOF5 и Rb2KTiOF5 методоми колебательной спектроскопии и квантовой химии
Войт Е.И./Давыдов В.А./Машковский А.А./Войт А.В.
Ж. структур. химии, Vol: 49, No: 1 , published: 26 January 2008
Электронная структура и физико-химические свойства кластеров s-элементов
Шпак А.П./Засуха В.А./Трачевский В.В./Урубкова Е.В.
Ж. структур. химии, Vol: 49, No: 1 , published: 26 January 2008
Кристаллическая структура полиморфных модификаций сульфатиазола в области температур 100-295 К - сравнительный анализ
Дребущак Т.Н./Болдырева Е.В./Михайленко М.А.
Ж. структур. химии, Vol: 49, No: 1 , published: 26 January 2008
Распределение кулоновского микрополя внутри ионного кластера
Майоров С.А./Щербаков А.А.
Кpатк. сообщ. по физ. ФИAН, Vol: 2008, No: 1 , published: 24 January 2008
The hydration of glucose: the local configurations in sugar-water hydrogen bonds
Suzuki Teppei
Phys. Chem. Chem. Phys., Vol: 10, No: 1 , published: 24 January 2008
ИК спектры кластеров воды, захвативших молекулы этана. Компьютерный эксперимент
Галашев А.Е./Новрузов А.Н.
Ж. общ. химии, Vol: 78, No: 1 , published: 21 January 2008
Компьютерное изучение адсорбции ацетилена дисперсной водной средой. ИК спектры
Новрузов А.Н./Рахманова О.Р./Новрузова О.А./Галашев А.Е.
Ж. общ. химии, Vol: 78, No: 1 , published: 21 January 2008
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Schwabe Tobias\Grimme Stefan
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
Theoretical study on stabilities of multiple hydrogen bonded dimers
Xu Wei\Li Xi-Chen\Tan Hongwei\Chen Guang-Ju
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
Intra- vs. intermolecular hydrogen bonding: dimers of alpha-hydroxyesters with methanol
Borho Nicole\Suhm Martin A.\Le Barbu-Debus Katia\Zehnacker Anne
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
An ab initio investigation of the O(3P)-H2(1Σg+) van der Waals well
Atahan Sule\Kmos Jacek\.Zochowski Piotr S.\Alexander Millard H.
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
Structure, stability, and magnetism of ScnAl (n=1–8,12) clusters: Density-functional theory investigations
Fu-Yang Tian, Qun Jing, and Yuan-Xu Wang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 18 January 2008
Проявление внутримолекулярных и межмолекулярных взаимодействий в инфракрасных спектрах поглощения биологически активных аминофенолов
Бельков М.В./Ксендзова Г.А./Полозов Г.И./и др.
Ж. прикл. спектроскопии, Vol: 75, No: 1 , published: 17 January 2008
Теоретический анализ колебательных спектров таутомерных форм пурина
Элькин П.М./Пулин О.В./Джамухамбетова Е.А.
Ж. прикл. спектроскопии, Vol: 75, No: 1 , published: 17 January 2008
Антисимметрия и стабильность водных систем. ~I. Плоские циклические кластеры
Киров М.В.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Исследование процесса формирования нанометровых частиц Ru(~I~I~I)
Троицкий С.Ю.\Федотов М.А.\Кочубей Д.И.\и др.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Роль релятивистских эффектов в электронном строении и химической связи гексацианоферрата свинца
Рыжков М.В.\Денисова Т.А.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Квантовохимический расчет взаимодействия катионов с молекулами воды и этиленгликолем
Рожкова А.Г.\Бутырская Е.В.\Рожкова М.В.\Шапошник В.А.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Кристаллическая и молекулярная структура калиевой соли 2-метокси-4-диметиламино-6-динитрометил-1,3,5-триазина
Бахарев В.В.\Гидаспов А.А.\Криволапов Д.Б.\и др.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Поправка к функции радиального распределения жидкости с потенциалом взаимодействия твердая сфера плюс прямоугольная яма во втором порядке теории возмущений
Павлюхин Ю.Т.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Структурно-термодинамические параметры и межмолекулярные взаимодействия в водных растворах вторичных амидов
Зайчиков А.М.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Ordered 2-D and 3-D nanostructured amphiphile self-assembly materials stable in excess solvent
Kaasgaard Thomas\Drummond Calum J.
Phys. Chem. Chem. Phys., Vol: 8, No: 43 , published: 13 January 2008
Water soluble quantum dot nanoclusters: energy migration in artifical materials
Oh Megan H.J.\Gentleman Darcy J.\Scholes Gregory D.
Phys. Chem. Chem. Phys., Vol: 8, No: 43 , published: 13 January 2008
Platinum covering of gold nanoparticles for utilization enhancement of Pt in electrocatalysts
Zhao Dan\Xu Bo-Qing
Phys. Chem. Chem. Phys., Vol: 8, No: 43 , published: 13 January 2008
Synthesis, structures, and two-photon absorption properties of two new heterocyte-based organic chromophores
Yan Yun-Xing\Fan Hai-Hua\Lam Chi-Keung\et al.
Bull. Chem. Soc. Jpn., Vol: 79, No: 10 , published: 13 January 2008
Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations
Panaghiotis Karamanis, Claude Pouchan, and George Maroulis
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 77, No: 1 , published: 08 January 2008
Структура кластеров воды при их взаимодействии с газообразным ацетиленом
Новрузов А.Н./Разманова О.Р./Новрузова О.А./Галашев А.Е.
Хим. физ., Vol: 27, No: 1 , published: 08 January 2008
Hydrogen bonding of water confined in controlled-pore glass 10-75 studied by {1}H-solid state NMR
Vyalikh A.\Emmler Th.\Gr~:unberg B.\et al.
Z. phys. Chem., Vol: 221, No: 1 , published: 06 January 2008
Формирование кластерных пучков при газодинамическом охлаждении молекул CF[2]HCl и измерение их характеристик
Лохман В.Н.\Огурок Д.Д.\Рябов Е.А.
Ж. техн. физ., Vol: 75, No: 7 , published: 03 January 2008
Влияние бифуркационной водородной связи со слабым внутримолекулярным компонентом на ИК, ЯМР и УФ спектры 2,6-дибром-4-нитрофенола
Федоров С.В.\Криворучка И.Г.\Шулунова А.М.\и др.
Ж. общ. химии, Vol: 75, No: 1 , published: 03 January 2008
Application of a new theoretical procedure for calculating Kirkwood correlation factors in alkanol + hexane and alkanol + pentane mixtures
Vasiltsova Tatiana/Heintz Andreas
Phys. Chem. Chem. Phys., Vol: 9, No: 47 , published: 30 December 2007
The mechanism of H-bond rupture: the vibrational pre-dissociation of C2H2-HCl and C2H2-DCl
Pritchard Marisian/Parr Jessica/Li Guosheng/et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 47 , published: 30 December 2007
Electronic propetties of multifurcated bent hydrogen bonds CH3***Y and CH2***Y
Li An Yong/Yan Xiu Hua
Phys. Chem. Chem. Phys., Vol: 9, No: 47 , published: 30 December 2007
Voids, generic van der Waals equation of state, and transport coefficients of liquids
Eu Byung Chan
Phys. Chem. Chem. Phys., Vol: 9, No: 47 , published: 30 December 2007
Кластерная структура жидких спиртов, воды и н-гексана
Зубова К.В.\Зубов А.В.\Зубов В.А.
Ж. прикл. спектроскопии, Vol: 72, No: 3 , published: 28 December 2007
ИК-спектроскопическое исследование и конформационный анализ ненасыщенных C{20}- и C{22}-стероидных спиртов
Гарбуз Н.И.\Соколов Ю.А.\Соловей Л.П.\и др.
Ж. прикл. спектроскопии, Vol: 72, No: 3 , published: 28 December 2007
Неэмпирическая оценка условий ионизации воды и аморфного льда
Новаковская Ю.В.\Степанов Н.Ф.
Ж. физ. химии, Vol: 81, No: 6 , published: 23 December 2007
Влияние внутримолекулярной водородной связи на электронное строение органических молекул с планарным квазициклом
Панкратов А.Н.\Шалабай А.В.
Ж. структур. химии, Vol: 48, No: 3 , published: 23 December 2007
Синтез и строение тиокарбамилсодержащих _a-диметилглиоксиматов кобальта(~I~I~I) с анионом ZrF[6]
Малиновский С.Т.\Коропчану Э.Б.\Болога О.А.\и др.
Ж. структур. химии, Vol: 48, No: 3 , published: 23 December 2007
Структуры смешанных кристаллических систем пеганол_-бромпеганол
Тожибоев А.\Ташходжаев Б.\Тургунов К.К.\и др.
Ж. структур. химии, Vol: 48, No: 3 , published: 23 December 2007
Different protonation equilibria of 4-methylimidazole and acetic acid
Gu Wei/Helms Volkhard
ChemPhysChem., Vol: 8, No: 17 , published: 23 December 2007
Таутомерные превращения и реакционная способность полифункциональных гидроксипиримидинов. ~I~V. Влияние строения таутомеров, их кислотности и эффектов растворителей на положение таутомерного равновесия 5-нитропроизводных 2,4,6-пиримидинтриона
Слесарев В.И.\Попов А.С.
Ж. общ. химии, Vol: 74, No: 3 , published: 22 December 2007
Качественный анализ геометрии водородной связи в гомосопряженном ионе пиридина
Шендерович И.Г.
Ж. общ. химии, Vol: 77, No: 4 , published: 16 December 2007
Structure and spectra of the hydrogen bonding complexes formed by 2-pyridone
Yan Chao/Su Ninghai/Wu Shi
Ж. физ. химии, Vol: 81, No: 12 , published: 16 December 2007
Efficient singlet-state deactivation of cyano-substituted indolines in protic solvents via CN_-HO hydrogen bonds
Pal Krisztina/Kallay Mihaly/Kohler Gottfried/et al.
ChemPhysChem., Vol: 8, No: 18 , published: 16 December 2007
Fluorescence spectrum characteristic of ethanol_-water excimer and mechanism of resonance energy transfer
Liu Ying\Song Chun-Yuan\Luo Xiao-Sen\et al.
Chin. Phys., Vol: 16, No: 5 , published: 10 December 2007
Возможность образования гетерогенных кластеров в газовых смесях
Артюхин А.С.
Хим. физ., Vol: 25, No: 11 , published: 10 December 2007
Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate
Tanaka Hideki\Koga Kenichiro
Bull. Chem. Soc. Jpn., Vol: 79, No: 11 , published: 09 December 2007
Geometrical analysis to understand the ability of halogen atoms to act as hydrogen-bond acceptors. A structural database study
Malathy Sony Subramanian Manimekalai\Ponnuswamy Mondikalipudur Nanjappa
Bull. Chem. Soc. Jpn., Vol: 79, No: 11 , published: 09 December 2007
Is there a single "best pool" of commercial reagents to use in combinatorial library design to conform to a desired product_-property profile?
Truchon Jean-Fran~Ecois\Bayly Christopher I.
Austral. J. Chem., Vol: 59, No: 12 , published: 09 December 2007
Исследование условий эффективной люминесценции I[2] (342 нм) в барьерном разряде в смеси Kr_-I[2]
Авдеев С.М./Зверева Г.Н./Соснин Э.А.
Оптика и спектроскопия, Vol: 103, No: 6 , published: 03 December 2007
FTIR study of molecular interaction in butyl methacrylate_-organic solvents mixtures
Dharmalingam K.\Ramachandran K.\Sivagurunathan P.
Z. phys. Chem., Vol: 220, No: 6 , published: 02 December 2007
J-Агрегация этилмезозамещенных карбоцианиновых красителей в полимерных пленках
Захарова Г.В.\Комбаев А.Р.\Чибисов А.К.
Химия высок. энергий, Vol: 38, No: 3 , published: 01 December 2007
Molecular recognition in proton-transfer compounds of brucine with achiral substituted salicylic acid analogues
Smith Graham\Wermuth Urs D.\Healy Peter C.\White Jonathan M.
Austral. J. Chem., Vol: 59, No: 5 , published: 26 November 2007
Theoretical studies of chemical reactions _- a fascinating world of chemistry from gas-phase elementary reactions through nanostructure formation and homogeneous catalysis to reactions of metalloenzymes
Morokuma K.
Bull. Chem. Soc. Jpn., Vol: 80, No: 12 , published: 23 November 2007
Biologically potent new organotin(IV) complexes on N-maleoyltranexamic acid
Khan M.I./Baloch M.K./Ashfaq M./Maqlik A.
Bull. Chem. Soc. Jpn., Vol: 80, No: 7 , published: 23 November 2007
Complexes with Fe[2]{III}(_m-O(_m-OH) core currounded by hydrogen-bonding interaction
Honda Y./Arii H./Okumura T./et al.
Bull. Chem. Soc. Jpn., Vol: 80, No: 7 , published: 23 November 2007
Theoretical design of a molecular switch with controlled hydrogen bonds: electronic and vibrational spectra of _(co(2,2'-bimidazole)(C[6]H[4]O[2])(NH[3])[2]_)[2]
Mori H./Miyoshi E.
Bull. Chem. Soc. Jpn., Vol: 80, No: 7 , published: 23 November 2007
Observation of halide-induced conformational conversion of dinuclear copper complexes having a tetradentate polypyridine ligand with a p-xylene backbone
Nishioka T./Mitsui S./Kinoshita I./et al.
Bull. Chem. Soc. Jpn., Vol: 80, No: 7 , published: 23 November 2007
Сравнительный квантовохимический анализ электронной структуры валентных областей кластерных моделей активных центров цитохромов f и c
Романова Т.А.\Краснов П.О.\Кузубов А.А.\Аврамов П.В.
Ж. структур. химии, Vol: 45, No: 2 , published: 19 November 2007
Комбинационное рассеяние света димерами (N[2])[2] и (O[2])[2]
Булдаков М.А.\Черепанов В.Н.
Оптика атмосферы и океана, Vol: 17, No: 4 , published: 19 November 2007
Взаимное ослабление водородных связей, образуемых молекулой фтористого водорода с 1_-3 донорами протона
Каргов С.И.\Тараканова Е.Г.\Юхневич Г.В.
Ж. структур. химии, Vol: 45, No: 2 , published: 19 November 2007
Crystal structure of curcumenol: evidence of asymmetric O_-H...O (bridged) hydrogen-bonded closed dimer
Muangsin N.\Ngamrojnavanich N.\Onanong S.\et al.
Ж. структур. химии, Vol: 45, No: 2 , published: 19 November 2007
Кристаллическая структура DL-аланин сульфата
Смолин Ю.И.\Лапшин А.Е.\Панкова Г.А.\Осипова Ю.Н.
Ж. структур. химии, Vol: 45, No: 2 , published: 19 November 2007
Кристаллическая структура _(Co-6H[2]O_)~x_(Co~x4H[2]O~x2Gly_)~x2SO[4]
Смолин Ю.И.\Лапшин А.Е.\Панкова Г.А.
Ж. структур. химии, Vol: 45, No: 2 , published: 19 November 2007
Experimental evidence of differences in the hydrogen-bonded structure of concentrated aqueous solutions involving DL- and L-alanine molecules
Kameda Yasuo\Sasaki Motoya\Yaegashi Masahiro\et al.
Bull. Chem. Soc. Jpn., Vol: 77, No: 10 , published: 19 November 2007
Кинетическое описание кулоновского взрыва сферически-симметричного кластера
Ковалев В.Ф.\Быченков В.Ю.
Ж. эксперим. и теор. физ., Vol: 128, No: 2 , published: 18 November 2007
Модель DLA в континуальном среднеполевом приближении
Рябов А.Б.\Постников Е.Б.\Лоскутов А.Ю.
Ж. эксперим. и теор. физ., Vol: 128, No: 2 , published: 18 November 2007
Анизотропия магнитных свойств кластеров никеля
Никитчук С.А.\Лоханин М.В.\Проказников А.В.\и др.
Письма в ЖТФ, Vol: 31, No: 12 , published: 18 November 2007
Формирование кластерных пучков фреона 22 и измерение их характеристик
Лохман В.Н.\Рябов Е.А.\Огурок Д.Д.
Письма в ЖТФ, Vol: 30, No: 8 , published: 18 November 2007
Influence of cluster size on the structures and stability of trimetallic nitride fullerenes M3N@C80
Gan Li-Hua\Yuan Ruo
ChemPhysChem., Vol: 7, No: 6 , published: 18 November 2007
The three-wave interaction between inter-strand modes of the DNA
Golo V.L.
Ж. эксперим. и теор. физ., Vol: 128, No: 2 , published: 18 November 2007
Determining the intermolecular structure in the S0 and S1 states of the phenol dimer by rotationally resolved electronic spectroscopy
Schmitt Michael\Bohm Marcel\Ratzer Christian\et al.
ChemPhysChem., Vol: 7, No: 6 , published: 18 November 2007
Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight
Glezakou Vassiliki-Alexandra/Dupuis Michel/Mundy Christopher J.
Phys. Chem. Chem. Phys., Vol: 9, No: 43 , published: 16 November 2007
Structures, energetics, and infrared spectra of the Cl--(H2S)n and Br--(H2S)n anion clusters from ab initio calculations
Wild D.A./Lenzer T.
Phys. Chem. Chem. Phys., Vol: 9, No: 43 , published: 16 November 2007
Understanding clusters toward the design of functional molecules and nanomaterials
Singh N. Jiten/Lee Eun Cheol/Choi Young Cheol/et al.
Bull. Chem. Soc. Jpn., Vol: 80, No: 8 , published: 16 November 2007
Basis set and electron correlation effects on lithium carbenoid dimerization energies
Pratt Lawrence M./Phan Diep Huong Tran/Tran Phuong Taho Thi/Nguyen Ngan Van
Bull. Chem. Soc. Jpn., Vol: 80, No: 8 , published: 16 November 2007
Unique helical triangle molecular geometry induced by dipole-dipole interaction
Ishikawa Takahito/Morita Tomoyuki/Kimura Shunsaku
Bull. Chem. Soc. Jpn., Vol: 80, No: 8 , published: 16 November 2007
Комплексообразование и фотопроцессы в молекуле PRODAN
Артюхов В.Я.\Жаркова О.М.\Морозова Ю.П.
Изв. вузов. Физ., Vol: 47, No: 11 , published: 12 November 2007
Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the wcited-state deactivation mechanism of salicylic acid
Sobolewski Andrzej L.\Domcke Wolfgang
Phys. Chem. Chem. Phys., Vol: 8, No: 29 , published: 11 November 2007
Компьютерный анализ упорядочивания в n-этоксибензилиден-n-бутиланилине методами квантовой механики с учетом межмолекулярных сил
Дурга Прасад Оджха
Ж. физ. химии, Vol: 80, No: 3 , published: 06 November 2007
Супрамолекулярная модель гидрофобных взаимодействий в водных растворах аценов
Михеев Ю.А.\Гусева Л.Н.\Давыдов Е.Я.\Ершов Ю.А.
Ж. физ. химии, Vol: 80, No: 3 , published: 06 November 2007
Неэмпирические расчеты молекулярных агрегатов муравьиной кислоты и их спектры комбинационного рассеяния
Тухватуллин Ф.Х.\Ташкенбаев У.Н.\Жумабаев А.\и др.
Хим. физ., Vol: 25, No: 1 , published: 06 November 2007
Plasma generated from collision of cluster beams
Smirnov B.M.
Письма в ЖЭТФ, Vol: 81, No: 1-2 , published: 05 November 2007
Ab initio and AIM theoretical analysis of hydrogen-bond radius of HD (D=F, Cl, Br, CN, HO, HS and CCH) donors and some acceptors
Raghavendra B.\Mandal Pankaj K.\Arunan E.
Phys. Chem. Chem. Phys., Vol: 8, No: 45 , published: 05 November 2007
Theoretical study of photoacidity of HCN: the effect of complexation with water
Muchova Eva\Spirko Vladimir\Hobza Pavel\Nachtigallova Dana
Phys. Chem. Chem. Phys., Vol: 8, No: 42 , published: 05 November 2007
Квантовохимическое исследование, ИК спектры и внутримолекулярные водородные связи в димеризованных 5- и 6-метилурацилах
Наумов В.А.\Тафипольский М.А.\Резник В.С.
Ж. общ. химии, Vol: 74, No: 12 , published: 04 November 2007
Структурные свойства концентрированных водных растворов иодида лития при высоких температурах и давлениях по данным метода интегральных уравнений
Федотова М.В.\Тростин В.Н.
Ж. физ. химии, Vol: 79, No: 9 , published: 03 November 2007
Поглощение и рассеяние инфракрасного излучения атмосферными кластерами воды
Галашев А.Е.\Рахманова О.Р.\Чуканов В.Н.
Ж. физ. химии, Vol: 79, No: 9 , published: 03 November 2007
Исследование стеклования аргона методом молекулярной динамики
Сандитов Д.С.\Цыдыпов Ш.Б.\Парфенов А.Н.
Ж. физ. химии, Vol: 79, No: 9 , published: 03 November 2007
Исследование таутомерии нуклеиновых оснований методами электронно-колебательной спектроскопии
Тен Г.Н.\Баранов В.И.
Ж. прикл. спектроскопии, Vol: 71, No: 6 , published: 03 November 2007
Устойчивость и структура кластеров (N2)j(H2O)i и (Ar)j(H2O)i
Новрузова О.А.\Рахманова О.Р.\Галашев А.Е.
Ж. физ. химии, Vol: 81, No: 11 , published: 01 November 2007
The effect of cooperative hydrogen bonding on the OH stretching-band shift for water clusters studied by matrix-isolation infrared spectroscopy and density functional theory
Ohno Keiichi\Okimura Mari\Akai Nobuyuki\Katsumoto Yukiteru
Phys. Chem. Chem. Phys., Vol: 7, No: 16 , published: 30 October 2007
IR-UV double resonance spectroscopy of guanine_-H[W]O clusters
Crews Bridgit\Abo-Riziq Ali\Grace Louis\et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 16 , published: 30 October 2007
C_-H~x~x~xO hydrogen bonding in 4-phenyl-benzaldehyde: a comprehensive crystallographic, spectroscopic and computational study
Vaz Pedro D.\Nolasco Mariela\Fonseca Nelson\et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 16 , published: 30 October 2007
Электронно-протонный эффект в возбужденном состоянии молекулярных комплексов (Обзор)
Калниньш К.К.
Оптика и спектроскопия, Vol: 103, No: 4 , published: 30 October 2007
Calculation of adiabatic polarization of atomic photofragments under the influence of long range quadrupole_-guadrupole interactions
Alexander Andrew J.
Phys. Chem. Chem. Phys., Vol: 7, No: 21 , published: 30 October 2007
Компьютерное изучение физических свойств кластеров воды. 1. Устойчивость
Галашев А.Е.\Рахманова О.Р.
Ж. структур. химии, Vol: 46, No: 4 , published: 29 October 2007
Кристаллическая структура _(Mn{~I~I}(1,10-C[12]H[8]N[2])[3]_){2+}_((B[9]C[2]H[11])Co{~I~I~I}(B[8]C[2]H[10])Co{~I~I~I}(B[9]C[2]H[11])_){2_-}~xCH[3]CN
Полянская Т.М.\Волков В.В.\Дроздова М.К.
Ж. структур. химии, Vol: 46, No: 4 , published: 29 October 2007
Кристаллическая структура NH[4]-замещенного шабазита
Сереткин Ю.В.\Бакакин В.В.\Белицкий И.А.
Ж. структур. химии, Vol: 46, No: 4 , published: 29 October 2007
Взаимодействие воды с простыми молекулами в поле дефектов кристаллической решетки цеолита
Тихий Я.В.\Кубасов А.А.\Степанов Н.Ф.
Ж. физ. химии, Vol: 77, No: 9 , published: 27 October 2007
Применение метода ядерной магнитной релаксации для оценки 1H/3H-изотопического эффекта на длине водородной связи комплексов HF
Голубев Н.С.\Щепкин В.Н.\Меликова С.М.
Хим. физ., Vol: 22, No: 7 , published: 27 October 2007
Кислотно-основные и комплексообразующие свойства 2-диалкиламинометилфенолов на примере меди(~I~I) в двухфазной среде тетрахлорметан_-вода
Сальников Ю.И.\Боос Г.А.\Рыжкина И.С.\Юсупова Г.Р.
Ж. общ. химии, Vol: 73, No: 9 , published: 27 October 2007
Исследование водородной связи между молекулами N-фенил, N'-изопропил-П-фенилендиамина и N,N'-дифенил-П-фенилендиамина
Мухутдинов Э.А./Ильин С.В./Мухутдинов А.А./Дьяконов Г.С.
Изв. вузов. Химия и хим. технол., Vol: 50, No: 10 , published: 24 October 2007
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
Podeszwa Ramal/Bukowski Robert/Rice Betsy/Szalewicz Krzysztof
Phys. Chem. Chem. Phys., Vol: 9, No: 41 , published: 22 October 2007
Non-covalent interactions in biomacromolecules
Cerny Jiri/Hibza Pavel
Phys. Chem. Chem. Phys., Vol: 9, No: 39 , published: 22 October 2007
Влияние кристаллического окружения на поверхность потенциальной энергии систем с сильной H-связью: ион H[5]O[2]{+}
Венер М.В.\Зауер И.
Хим. физ., Vol: 24, No: 6 , published: 19 October 2007
Softness of hydrogen bond interaction
Sobczyk L.
Хим. физ., Vol: 24, No: 6 , published: 19 October 2007
Новый парный модельный потенциал для воды. Влияние учета специфических взаимодействий O...H на топологию и динамику сетки водородных связей
Петренко В.Е.\Антипова М.Л.\Боровков А.В.\Ведь О.В.
Ж. общ. химии, Vol: 77, No: 10 , published: 19 October 2007
Синтез и некоторые свойства фторсодержащих 2-бензоилциклогексан-1,3-дионов
Хлебникова Т.С.\Исакова В.Г.\Барановский А.В.\и др.
Ж. общ. химии, Vol: 77, No: 10 , published: 19 October 2007
Реакция полифторалкилхлорсульфитов с бензиловыми спиртами
Рахимов А.И.\Фисечко Р.В.
Ж. общ. химии, Vol: 77, No: 10 , published: 19 October 2007
Infrared spectra of the Cl{_-}_-C[2]H[4] and Br{_-}_-C[2]H[4] anion dimers
Wilson R.L.\Loh Z.M.\Wild D.A.\et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 19 , published: 17 October 2007
Hydrogen bonding system in manganese acetate dihydrate
Stoilova D.
Докл. Бълг. АН, Vol: 57, No: 3 , published: 16 October 2007
Новый тип спин-меченого аминоеналя
Третьяков Е.В./Овчаренко В.И./Сагдеев Р.З./и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 10 , published: 16 October 2007
Димер CO_-CO как нежесткая молекулярная система
Буренин А.В.
Оптика и спектроскопия, Vol: 95, No: 2 , published: 15 October 2007
Особенности полосы поглощения _nOH комплексов с сильной водородной связью в газе, низкотемпературных матрицах и кристаллических пленках при температурах 12_-600 К
Асфин Р.Е.\Денисов Г.С.\Мильке З.\Тохадзе К.Г.
Оптика и спектроскопия, Vol: 99, No: 1 , published: 15 October 2007
Межмолекулярные взаимодействия иммуноактивного 8-азастероида
Ахрем А.А.\Говорова А.А.\Гулякевич О.В.\и др.
Оптика и спектроскопия, Vol: 99, No: 1 , published: 15 October 2007
Квантово-химическое исследование пространственного и электронного строения молекул эндогенных пептидов NP-4 и NP-5
Щеголев Б.Ф.\Рогачевский И.В.\МакКи М.Л.\и др.
Ж. общ. химии, Vol: 75, No: 3 , published: 15 October 2007
Car-parrinello molecular dynamics study of a blue-shifted intermolecular weak-hydrogen-bond system
Rodziewicz Pawel\Melikova Sonia M.\Rutkowski Konstantin S.\Buda Francesco
ChemPhysChem., Vol: 6, No: 9 , published: 14 October 2007
The shapes of protons in hydrogen bonds depend on the bond length
Benoit Magali\Marx Dominik
ChemPhysChem., Vol: 6, No: 9 , published: 14 October 2007
Влияние СВЧ-излучения на процессы ассоциации молекул родамина 6Ж в водных растворах
Домнина Н.А.\Королев А.Ф.\Потапов А.В.\Салецкий А.М.
Ж. прикл. спектроскопии, Vol: 72, No: 1 , published: 12 October 2007
Молекулярно-динамический расчет спектральных характеристик и диэлектрических свойств кластеров воды
Галашев А.Е.\Рахманова О.Р.\Чуканов В.Н.
Хим. физ., Vol: 24, No: 3 , published: 12 October 2007
DFT study on the structure and spectra of Ga[5]P[5] cluster
Zhang Cai-Rong/Chen Hong-Shan/Song Yan/Xu Guang-Ji
Chin. Phys., Vol: 16, No: 8 , published: 12 October 2007
Анализ водородных связей по ИК спектрам тимина и N[1],N[3]-дейтеротимина
Тен Г.Н.\Бурова Т.Г.\Баранов В.И.
Ж. прикл. спектроскопии, Vol: 72, No: 1 , published: 12 October 2007
Эффективные процедуры расчета корреляционных связей методом квазиклассических траекторий
Русин Л.Ю.\Севрюк М.Б.\Тоеннес Я.П.
Хим. физ., Vol: 24, No: 3 , published: 12 October 2007
Calculation of the elastic scattering properties for cold and ultracold {39}K atoms in a triplet state
Hu Qiu-Bo/Wang Xiao-Fei/Sun Jin-Feng/Zhu Zun-Lue
Chin. Phys., Vol: 16, No: 8 , published: 12 October 2007
Assemblies possessing rich hydrogen bonds derived from trans-oxamidato-bridged dicopper(~I~I) complexs and carboxyl auxiliary ligands
Zhang Hua-Xin\Kang Bei-Sheng\Chen Zhong-Ning\et al.
Bull. Chem. Soc. Jpn., Vol: 76, No: 12 , published: 11 October 2007
Fundamental studies on the structures and spectroscopic properties of imidazolo_(1,2-a_)pyrazin-3(7H)-one derivatives
Nakai Shunichiro\Yasui Masanori\Nakazato Masaki\et al.
Bull. Chem. Soc. Jpn., Vol: 76, No: 12 , published: 11 October 2007
Syntheses and structural characterization of a novel bowl-type germanol and its derivatives
Goto Kei\Shimo Isao\Kawashima Takayuki
Bull. Chem. Soc. Jpn., Vol: 76, No: 12 , published: 11 October 2007
Topological study of intramolecular hydrogen bonding in _b-hydroxyethylperoxy radical and _b-hydroxyethoxy radical along its dissociation pathway
Mandado Marcos\Mosquera Ricardo\Van Alsenoy Christian
Phys. Chem. Chem. Phys., Vol: 7, No: 18 , published: 11 October 2007
Vibrational structure of endohedral fullerene Sc3N@C78 (D3h): evidence for a strong coupling between the Sc3N cluster and C78 cage
Krause Matthias\Popov Alexey\Dunsch Lothar
ChemPhysChem., Vol: 7, No: 8 , published: 09 October 2007
Structure of a β-sheet model system in the gas phase: analysis of the fingerprint region up to 10μm
Fricke H.\Gerlach A.\Gerhards M.
Phys. Chem. Chem. Phys., Vol: 8, No: 14 , published: 09 October 2007
Study of structure and stability of Ga[n]N[m]{_-} anions
Li En-Ling\Wang Xue-Wen\Chen Gui-Can\et al.
Acta phys. sin., Vol: 55, No: 5 , published: 03 October 2007
Water clusters in crystal: beyond the "hydrogen-bonding graphs"
Lyssenko K.A.\Nelyubina Y.V.\Kostyanovsky R.G.\Antipin M.Y.
ChemPhysChem., Vol: 7, No: 12 , published: 03 October 2007
Can a blue shift of the C-H stretsching modes of inactivated C groups be an indicator of weak C_-H–––O hydrogen bonds?
Xu Z.\Li H.\Wang C.
ChemPhysChem., Vol: 7, No: 12 , published: 03 October 2007
Dipole moment, hydrogen bonding and IR spectrum of confined water
Coudert F.-X.\Vuilleumier R.\Boutin A.
ChemPhysChem., Vol: 7, No: 12 , published: 03 October 2007
Ice recrystallization inhibition and molecular recognition of ice faces by poly(vinyl alcohol)
Budke C.\Koop T.
ChemPhysChem., Vol: 7, No: 12 , published: 03 October 2007
Theoretical study of the anisotropic interaction potential and partial scattering cross sections for He_-HCl system
Yu Chun-Ri\Huang Shi-Zhong\Feng Er-Yin\et al.
Acta phys. sin., Vol: 55, No: 5 , published: 03 October 2007
Метастабiльнi квазiмолекули у збуджених газах
Мальнев В.М.\Наришкiн Р.О.
Укр. фiз. ж., Vol: 50, No: 4 , published: 01 October 2007
Investigations of the steepness of a repulsive potential in accordance with the equation of state and light-scattering spectra
Bardik V.Yu.\Shakun K.S.
Укр. фiз. ж., Vol: 50, No: 4 , published: 01 October 2007
Lineshapes in carbon 1s photoelectron spectra of methanol clusters
Abu-samha M.\Borve K.J.\Sathre L.J.\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 21 , published: 23 September 2007
Учет универсальных межмолекулярных взаимодействий методом молекулярных орбиталей Хюккеля
Кривулько К.Ф.\Клищенко А.П.
Ж. прикл. спектроскопии, Vol: 73, No: 5 , published: 14 September 2007
Кластерная модель комплексных соединений шестивалентного урана
Зажогин А.П.\Комяк А.И.\Умрейко Д.С.
Ж. прикл. спектроскопии, Vol: 73, No: 5 , published: 14 September 2007
Hydration profiles of aromatic amino acids: conformations and vibrations of L-phenylalanine-(H2O)n clusters
Ebata Takayuki\Hashimoto Takayo\Ito Takafumi\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 41 , published: 14 September 2007
Синтез и комплексообразующая способность фосфорилзамещенных салицилальдиминов
Алексанян Д.В./Козлов В.А./Одинец И.Л./и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 9 , published: 14 September 2007
Noncovalent complexes between dimethyl ether and formic acid _- an ab initio matrix isolation study
S~1anchez-Garc~1ia E.\Studentkowski M.\Montero L.A.\Sander W.
ChemPhysChem., Vol: 6, No: 4 , published: 10 September 2007
Природа мостиковых связей в димерах ацетатов лития и калия
Пантелеев И.А.\Семенов С.Г.\Глебовский Д.Н.
Ж. общ. химии, Vol: 75, No: 9 , published: 10 September 2007
Кристаллическая и молекулярная структура бис(1-винилимидазол)дацетатоцинка
Байкалова Л.В.\Сокол В.И.\Хрусталев В.Н.\и др.
Ж. общ. химии, Vol: 75, No: 9 , published: 10 September 2007
Адамантилазолы. ~X. Реакции 1,2,4-тиазол-3-тиона с 1-адамантанолом в кислых средах
Амандурдыева А.Д.\Сараев В.В.\Полякова И.Н.\Голод Е.П.
Ж. общ. химии, Vol: 75, No: 9 , published: 10 September 2007
On differences between hydrogen bonding and improper blue-shifting hydrogen bonding
Zierkiewicz W.\Jure~3cka P.\Hobza P.
ChemPhysChem., Vol: 6, No: 4 , published: 10 September 2007
Сольватохромия гетероароматических соединений. ~X~X~V~I. Влияние природы среды на параметры сольватохромии ИК полос N-метиланилинов и родственных доноров водородной связи
Вокин А.И.\Ознобихина Л.П.\Шулунова А.М.\и др.
Ж. общ. химии, Vol: 75, No: 4 , published: 10 September 2007
Protein dynamics tightly connected to the dynamics of surrounding and internal water molecules
Helms V.
ChemPhysChem., Vol: 8, No: 1 , published: 06 September 2007
The mechanism of the molecular reorientation in water
Ludwig R.
ChemPhysChem., Vol: 8, No: 1 , published: 06 September 2007
Структура водных растворов электролитов по данным дифракции рентгеновских лучей
Хрипун М.К.\Костиков Ю.П.\Киселев А.А.\Пестова О.Н.
Ж. общ. химии, Vol: 74, No: 2 , published: 05 September 2007
The rotational spectrum of thiophene~x~x~xHBr and a comparison of the geometries of the complexes B~x~x~xHX, where B is benzene, furan or thiophene and X is F, Cl or Br
Legon A.C.\Ottaviani P.
Phys. Chem. Chem. Phys., Vol: 6, No: 3 , published: 05 September 2007
Structure and hydrogen bonding of 2-aminopyridine~x(H[2]O)[n] (n=1, 2) studied by infrared ion depletion spectroscopy
Wu Ronghu\Nachtigall Petr\Brutschy Bernhard
Phys. Chem. Chem. Phys., Vol: 6, No: 3 , published: 05 September 2007
Hydrogen-bonding and self association investigated in the binary mixture (C[6]H[5]C_=N+CH[3]OH) via concentration dependent Raman study of the C_=N stretching mode of benzomitrile (C[6]H[5]C_=N) and ab-initio calculations
Raghuvansh(nee Bhriguvansh) P.\Srivastava Sunil K.\Singh Ranjan K.\et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 3 , published: 05 September 2007
Комбинаторная оптимизация структуры полиэдрических кластеров воды на базе дискретных моделей межмолекулярного взаимодействия
Киров М.В.
Ж. структур. химии, Vol: 46, No: прил. , published: 03 September 2007
Моделирование гидролиза бензосульфохлорида. Влияние размеров и структурной упорядоченности водных кластеров на термодинамические и активационные параметры процесса
Иванов С.Н.\Кислов В.В.\Гнедин Б.Г.
Ж. общ. химии, Vol: 74, No: 1 , published: 03 September 2007
Supersonic jet studies of solvation effects on the spectroscopy and photophysics of 4-diethylaminopyridine
Szydmolwska Izabela\Nosenko Yevgeniy\Brutschy Bernhard\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 36 , published: 03 September 2007
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies
Kabelac Martin\Valdes Haydee\Sherer Edward C.\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 36 , published: 03 September 2007
Do pentaurea calix_(5_)arenes form hydrogen bonded dimeric capsules?
Thondorf I.\Broda F.\Vysotsky M.O.\et al.
Ж. структур. химии, Vol: 46, No: прил. , published: 03 September 2007
Water-fluorine chains in (18-crown-6)~xNH[4]F~x3H[2]O hydrate
Udachin K.A.\Lipkowski J.
Ж. структур. химии, Vol: 46, No: прил. , published: 03 September 2007
1D and 3D supramolecular architectures in the salts of meso-5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with (2E)-2-cyano-2-(hydroxyimino)acetamide and 2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)hydrazinecarboxamide sustained by chage-assisted and conventional hydrogen bonds
Fonari M.S.\Simonov Yu.A.\Chumakov Yu.M.\et al.
Ж. структур. химии, Vol: 46, No: прил. , published: 03 September 2007
Теоретическое исследование спектральных и структурных параметров ван-дер-ваальсовых комплексов катиона Li{+} с изотопомерами H[2], D[2] и T[2] молекулы водорода
Булычев В.П.\Буланин К.М.\Буланин М.О.
Оптика и спектроскопия, Vol: 96, No: 2 , published: 03 September 2007
The role of the lone pairs in hydrogen bonding
Olovsson I.
Z. phys. Chem., Vol: 220, No: 7 , published: 03 September 2007
Определение параметров потенциальной функции парного взаимодействия молекул азота и воды
Подмурная О.А.
Письма в ЖТФ, Vol: 30, No: 2 , published: 03 September 2007
Laser-operated chiral molecular switch: quantum simulations for the controlled transformation between achiral and chiral atropisomers
Kroner Dominik\Klaumunzer Bastian
Phys. Chem. Chem. Phys., Vol: 9, No: 36 , published: 03 September 2007
Design of functional molecular crystals by controlling intermolecular interactions
Inabe Tamotsu
Bull. Chem. Soc. Jpn., Vol: 78, No: 8 , published: 02 September 2007
Spin crossover of a hydrogen-bonded dimeric Fe{~I~I~I} complex with an unequivalent tetradentate Schiff base ligand and two imidazoles
Fukukai Tokimitsu\Yabe Kazuya\Ogawa Yoshihiro\et al.
Bull. Chem. Soc. Jpn., Vol: 78, No: 8 , published: 02 September 2007
О возможности образования водородных связей посредством алкильных протонов метанола
Иванов Е.В.\Лебедева Е.Ю.\Абросимов В.К.\и др.
Изв. вузов. Химия и хим. технол., Vol: 47, No: 9 , published: 02 September 2007
5-Nitrosalicylic acid and its proton-transfer compounds with aliphatic Lewis bases
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Austral. J. Chem., Vol: 58, No: 1 , published: 02 September 2007
A new two-armed colorimetric chemosensor for fluoride
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Austral. J. Chem., Vol: 58, No: 1 , published: 02 September 2007
Novel and disparate hydrogen-bonding associations in 13-amino-6-hydroxy-13-methyl-1,4,8,11-tetraazacyclotetradecane tetrahydrochloride monohydrate
Harrowfiled Jack M.\Kim Yang\Lee Young Honn\et al.
Austral. J. Chem., Vol: 58, No: 1 , published: 02 September 2007
Структура и сорбционные свойства 5-гидрокси-6-метилурацила
Иванов С.П.\Лысенко К.А.\Колядина О.А.\и др.
Ж. физ. химии, Vol: 79, No: 2 , published: 02 September 2007
Solvent effects on hydrogen bonding between ethyl methacrylate and 1-butanol
Sivagurunathan P.\Dharmalingam K.\Ramachandran K.
Z. phys. Chem., Vol: 219, No: 10 , published: 02 September 2007
Potential of mean force between solute atoms in salt solution: effects due to salt species and relevance to conformational transition of biomolecules
Kinoshita Masahiro\Harano Yuichi
Bull. Chem. Soc. Jpn., Vol: 78, No: 8 , published: 02 September 2007
Стабилизация плоских тетракоординированных атомов бора, углерода и кремния в бороводородных кластерах: квантовохимическое исследование
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Ж. общ. химии, Vol: 75, No: 10 , published: 31 August 2007
Сольватохромия гетероароматических соединений. ~X~X~V~I~I. Конфигурационная изомерия Н-комплексов метанола с карбонилсодержащими соединениями
Вокин А.И.\Ознобихина Л.П.\Шулунова А.М.\и др.
Ж. общ. химии, Vol: 75, No: 10 , published: 31 August 2007
Получение и кристаллическая структура дигидрата дииодида 1,10-диазониа-18-краун-6
Чехлов А.Н.
Ж. общ. химии, Vol: 75, No: 10 , published: 31 August 2007
Структура валентной области кластерной модели активных центров цитохром-с-оксидазы
Романова Т.А.\Аврамов П.В.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
Isomeric transitions in size-selected methanol hexamers probed by OH-stretch spectroscopy
Steinbach C.\Farnik M.\Ettischer I.\Siebers J.\Buck U.
Phys. Chem. Chem. Phys., Vol: 8, No: 23 , published: 28 August 2007
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
Jung Yousung\Head-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 8, No: 24 , published: 28 August 2007
Кристаллическая структура глицинофосфита C[2]H[5]NO[2]~xH[3]PO[3]
Лапшин А.Е.\Смолин Ю.И.\Панкова Г.А.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
Отсутствие нитронной формы в уточненной кристаллической структуре 2-гидроксимино-3-метил-4-нитро-3-тиолен-1,1-диоксида
Чехлов А.Н.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
Concerted proton motion in hydrogen-bonded trimers: a spontaneous Raman scattering perspective
Zielke Philipp\Suhm Martin A.
Phys. Chem. Chem. Phys., Vol: 8, No: 24 , published: 28 August 2007
Theoretical characterization of the gas-phase O3–––HO hydrogen-bonded complex
Mansergas Alex\Anglada Josep M.
ChemPhysChem., Vol: 7, No: 7 , published: 28 August 2007
Gas-phase Watson-Crick and hoogsteen isomers of the nucleobase mimic 9-methyladenine~x2-pyridone
Frey Jann A.\Leist Roman\Muller Andreas\Leutwyler Samuel
ChemPhysChem., Vol: 7, No: 7 , published: 28 August 2007
Структура межчастичного пространства в больших некристаллических упаковках Леннард-Джонсовских атомов и ее влияние на диффузионную подвижность примесных частиц
Волошин В.П.\Наберухин Ю.И.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
Квантовохимическое и корреляционное исследование таутомерии и ионизации 1,4,5,8-тетрагидрокси-9,10-антрахинона и его алкилзамещенных
Файн В.Я.\Зайцев Б.Е.\Рябов М.А.
Ж. общ. химии, Vol: 76, No: 9 , published: 20 August 2007
Molecular structure of AlH[n] (n=1_-3) and thermodynamic stability of AlH[3]
Sheng Xiao-Hong\Zhu Zheng-He\Gao Tao\Luo Shun-Zhong
Acta phys. sin., Vol: 55, No: 7 , published: 15 August 2007
Структура ядро_-оболочка в фуллеренсодержащих молекулярных комплексах
Резников В.А.
Ж. техн. физ., Vol: 73, No: 9 , published: 14 August 2007
Квантово-химический расчет структуры нереакционноспособного комплекса в кислотнокаталитической реакции гидролиза сложных эфиров
Либрович Н.Б.\Тараканова Е.Г.
Докл. РАН, Vol: 410, No: 3 , published: 14 August 2007
Критические индексы с учетом динамического скейлинга для адсорбции на малых одномерных кластерах
Таскин А.Н.\Удодов В.Н.\Потекаев А.И.
Изв. вузов. Физ., Vol: 48, No: 8 , published: 12 August 2007
Межмолекулярная водородная связь и структура 1,1-дифенилэтанола
Сультанлы Б.Ю.\Шнулин А.Н.\Алиев Р.Э.\Магеррамов М.Н.
Ж. прикл. спектроскопии, Vol: 70, No: 5 , published: 12 August 2007
Динамическая и электрооптическая неэквивалентность связей NH аминогруппы в комплексах дихлорзамещенных анилинов
Морев А.В.
Ж. прикл. спектроскопии, Vol: 70, No: 5 , published: 12 August 2007
Dipole moment and conformation of C[n]H[2n+1]O(CH[2]CH[2]O)[m]H investigated by the measurements of permittivity and FT-IR spectra in heptane solutions and by ab initio calculations
El-Hefnawy Mohamed\Sameshima Kaori\Matsushita Toshio\Tanaka Reiji
Bull. Chem. Soc. Jpn., Vol: 79, No: 6 , published: 12 August 2007
Phenalenyl-based highly conductive molecular systems with hydrogen-bonded networks: synthesis, physical properties, and crystal structures of 1,3- and 1,6-diazaphenalenes, and their protonated salts and charge-transfer complexes with TCNO
Murata Tsuyoshi\Morita Yasushi\Fukui Kozo\et al.
Bull. Chem. Soc. Jpn., Vol: 79, No: 6 , published: 12 August 2007
Строение и энергетическая стабильность димерных молекул тригалогенидов лантана и лютеция
Соломоник В.Г.\Смирнов А.Н.
Ж. структур. химии, Vol: 46, No: 6 , published: 10 August 2007
Влияние особенностей строения протонированной молекулы линкомицина на механизм ее комплексообразования с органическими соединениями
Хамидуллина А.С.\Вакулин И.В.\Талипов Р.Ф.\Шепелевич И.С.
Ж. структур. химии, Vol: 46, No: 6 , published: 10 August 2007
Расчет спектров комбинационного рассеяния и определение структуры гуанина в поликристаллическом состоянии и водном растворе
Тен Г.Н.\Бурова Т.Г.\Баранов В.И.
Ж. структур. химии, Vol: 46, No: 6 , published: 10 August 2007
Эффективный синтез и рентгеноструктурное исследование (_+)-2S-2-(2-хлорофенил)-3-ацетил-1,3-оксазолидина
Макаев Ф.З.\Шепель Ф.Г.\Малиновский С.Т.\Гданец М.
Ж. структур. химии, Vol: 46, No: 6 , published: 10 August 2007
Partial wave scattering cross sections for He_-HBr collision
Yu Chun-Ri\Feng Er-Yin\Wang Rong-Kai\Yang Xiang-Dong
Chin. Phys., Vol: 15, No: 11 , published: 10 August 2007
Квантово-химическое рассмотрение реакции образования реагента Гриньяра в рамках кластерной модели
Порсев В.В.\Тулуб А.В.
Докл. РАН, Vol: 409, No: 5 , published: 10 August 2007
Structure, energy and IR spectra of K-nNH[3] cluster: a theoretical study
Pathak A.K./Mukherjee T./Maity D.K.
Indian J. Phys., Vol: 81, No: 9 , published: 08 August 2007
A peptide co-solvent under scrutiny: self-aggregation of 2,2,2-trifluoriethanol
Scharge Tina\Cezard Christine\Zielke Philipp\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
Raman jet spectroscopy of formic acid dimers: low frequency vibrational dynamics and beyond
Zielke P.\Suhm M.A.
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
NMR studies of double proton transfer in hydrogen bonded cyclic N,N-diarylformamidine dimers: conformational control, kinetic HH/HD/DD isotope effects and tunneling
Lopez Juan Miguel\M~:annle Ferdinand\Wawer Iwona\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
Molecular recognition in 1:1 hydrogen-bonded complexes of oxirane and trans-2,3-dimenthyloxirane with ethanol: a rotational spectroscopic and ab initio study
Borho Nicole\Xu Yunjie
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
Infrared spectroscopy of acetic acid and formic acid aerosols: pure and compound acid/ice particles
Gaderman Moritz\Vollmar Daniel\Signorell Ruth
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR
Brunklaus Gunther\Koch Achim\Sebastiani Daniel\Spiess Hans Wolfgang
Phys. Chem. Chem. Phys., Vol: 9, No: 32 , published: 03 August 2007
Реакционная способность напряженной двойной связи. Неэмпирический расчет реакции озона с цис-бутеном-2
Крисюк Б.Э.
Ж. физ. химии, Vol: 79, No: 1 , published: 01 August 2007
Свойства функций потенциальной энергии парного взаимодействия молекул воды (дополнение к работе _(1_))
Дубинов А.Е.\Дубинова И.Д.
Ж. физ. химии, Vol: 79, No: 1 , published: 01 August 2007
Спектроскопическое изучение взаимодействия полиметиновых красителей с коллагенами
Татиколов А.С.\Панова И.Г.
Химия высок. энергий, Vol: 39, No: 4 , published: 30 July 2007
Определение дипольных моментов возбужденных комплексов полярных соединений в протонодонорных растворителях по тушению флуоресценции
Павлович В.С.
Ж. прикл. спектроскопии, Vol: 72, No: 2 , published: 24 July 2007
Исследование препика структурного фактора. Анализ неоднородных упаковок леннард-джонсовских атомов
Волошин В.П.\Медведев Н.Н.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Образование смешанных Fe_-Mo-оксокластеров в газовой фазе
Гончаров В.Б.
Ж. физ. химии, Vol: 80, No: 2 , published: 19 July 2007
Однослойный гофрированный графитовый лист как модель ступенчатой поверхности кристалла
Тапилин В.М.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Строение комплексов (ДМФА)[m](HCl)[m] (m=2, n=3_-4)
Юхневич Г.В.\Тараканова Е.Г.\Цой О.Ю.\и др.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Строение и стабильность комплексов, образуемых молекулами фтористого водорода и N,N-диметилформамида
Тараканова Е.Г.\Юхневич Г.В.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Квантовохимическое исследование эффектов взаимодействия полигидратированной Hg(~I~I) с производным витамина B[12] _- метилкобаламином
Шагун В.А.\Шевченко С.Г.\Смирнов В.И.\Фролов Ю.Л.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Кристаллическая структура Pb[2]_(Fe(CN)[6]_)NO[3]~x5,5 H[2]O
Громилов С.А.\Байдина И.А.\Денисова Т.А.\Максимова Л.Г.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Ab initio исследование ассоциатов анилина и н-пропиламина с диметилсульфоксидом, изобутиронитрилом и N-метилпиперидоном
Новаков И.А.\Корольков В.В.\Павлючко А.И.\Грибов Л.А.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Возможные превращения молекулы озона в присутствии ассоциатов воды
Рябинкин И.Г.\Новаковская Ю.В.\Степанов Н.Ф.
Ж. физ. химии, Vol: 80, No: 1 , published: 17 July 2007
Взаимодействие 1-(_b-оксиэтил)-2-метил-5-нитроимидазола с поверхностью высокодисперсного кремнезема
Габчак А.Л.\Носач Л.В.\Воронин Е.Ф.\и др.
Ж. прикл. спектроскопии, Vol: 72, No: 6 , published: 13 July 2007
Моделирование свойств и структуры мицелл гексадецилтриметиламмоний хлорида различной формы в водно-солевых растворах методом Монте-Карло
Буров С.В.\Пиотровская Е.М.
Ж. физ. химии, Vol: 80, No: 8 , published: 12 July 2007
Внутримолекулярная водородная связь и структура стереоизомерных 20(22)-гидрокси-22(23)-изоксазолинилстероидов
Гарбуз Н.И.\Соколов Ю.А.\Соловей Л.П.\и др.
Ж. прикл. спектроскопии, Vol: 73, No: 2 , published: 12 July 2007
Корреляция вращательного и поступательного движений молекул метанола в жидкой фазе в отсутствие и в присутствии Li{+}
Калугин О.Н.\Чабан В.В.\Колесник Я.В.
Ж. физ. химии, Vol: 80, No: 8 , published: 12 July 2007
Эмиссия кластерных ионов кристаллами галогенидов щелочных металлов в условиях свободной и равновесной сублимации
Бутман М.Ф.\Кудин Л.С.\Бурдуковская Г.Г.
Изв. вузов. Химия и хим. технол., Vol: 49, No: 5 , published: 11 July 2007
Кристаллическая структура перхлората гексакис-(этилентиомочевины) никеля(~I~I)
Головнев Н.Н.\Васильев А.Д.\Молокеев М.С.\Головнева И.И.
Изв. вузов. Химия и хим. технол., Vol: 48, No: 8 , published: 10 July 2007
Сравнительный анализ кристаллических структур и физических свойств кристаллов двух семейств щелочных тригидро_- и гидроселенитов
Виноградова И.С.
Изв. вузов. Химия и хим. технол., Vol: 48, No: 8 , published: 10 July 2007
Влияние дейтерирования на геометрические параметры водородных связей
Виноградова И.С.
Изв. вузов. Химия и хим. технол., Vol: 48, No: 8 , published: 10 July 2007
О температурной зависимости интенсивности индуцированного поглощения кислорода в области фотодиссоционного континуума Герцберга в бинарных смесях кислорода с аргоном и азотом
Зеликина Г.Я.\Киселева М.Б.\Бутурлимова М.В.
Оптика и спектроскопия, Vol: 101, No: 2 , published: 08 July 2007
Комплексообразование и лигандный обмен в водных и водно-этанольных растворах меди(~I~I) и никеля(~I~I) с гидразидами некоторых ароматических кислот
Афанасьева Г.В.\Бычкова Т.И.\Штырлин В.Г.\и др.
Ж. общ. химии, Vol: 76, No: 3 , published: 08 July 2007
Теоретический анализ ИК спектров и спектров комбинационного рассеяния акридона с учетом межмолекулярной водородной связи
Березин К.В.\Кривохижина Т.В.\Нечаев В.В.
Оптика и спектроскопия, Vol: 100, No: 1 , published: 08 July 2007
Сольватохромия гетероароматических соединений. ~X~X~I~X. Конфигурационная изомерия Н-комплексов фенола с амидами и сложными эфирами
Ознобихина Л.П.\Вокин А.И.\Шулунова А.М.\Турчанинов В.К.
Ж. общ. химии, Vol: 76, No: 5 , published: 08 July 2007
Ifrared studies on hydrogen bonding interaction between alkyl esters and p-cresol in carbon tetrachloride
Khan F. Liakath Ali/Sivagurunathan P./Kamil S. Raja Mohamed
Indian J. Phys., Vol: 81, No: 7 , published: 08 July 2007
Абсолютные сечения прилипания электронов к молекулярным кластерам. ~I. Образование (CO[2])[N]{_-}
Востриков А.А.\Дубов Д.Ю.
Ж. техн. физ., Vol: 76, No: 5 , published: 06 July 2007
Протоноакцепторные и протонодонорные свойства фенола и его замещенных
Чайковская О.Н.\Базыль О.К.\Сультимова Н.Б.
Изв. вузов. Физ., Vol: 48, No: 12 , published: 04 July 2007
Mechanical properties of carbon nanomaterials
Hayashi T.\Kim Y.A.\Natsuki T.\Endo M.
ChemPhysChem., Vol: 8, No: 7 , published: 03 July 2007
Проблема высокотемпературных мономолекулярных магнитов _- новые подходы
Миронов В.С.
Докл. РАН, Vol: 408, No: 3 , published: 01 July 2007
Кристаллическая структура пикрата моногидрата 4,7,13,16,21,24-гексаокса-1-аза-10-азониабицикло-_(8.8.8_)гексакозана
Чехлов А.Н.
Ж. структур. химии, Vol: 47, No: 3 , published: 01 July 2007
Кристаллическая структура дигидрата дигидроэтилендиаминтетраацетата(2_-) кальция Ca(H[2]Edta)~x2H[2]O
Цебель М.\Позняк А.Л.\Павловский В.И.
Ж. структур. химии, Vol: 47, No: 3 , published: 01 July 2007
Максимальное значение химического сдвига протона в спектре ЯМР {1}H комплекса с водородной связью
Шендерович И.Г.
Ж. общ. химии, Vol: 76, No: 4 , published: 01 July 2007
Строение и внутримолекулярные водородные связи бис(трифторметансульфониламино)метана и N-_((трифторметилсульфонил)аминометил_)ацетамида
Стерхова И.В.\Мещеряков В.И.\Чипанина Н.Н.\и др.
Ж. общ. химии, Vol: 76, No: 4 , published: 01 July 2007
Взаимодействие реагента Лоуссона с 1,2-(N-бензилиден)иминоспиртами
Грязнов П.И.\Наумова О.Е.\Алимова Д.Р.\и др.
Ж. общ. химии, Vol: 75, No: 11 , published: 24 June 2007
Получение и разупорядоченная кристаллическая структура гидрата динитрата 4,7,13,16,21,24-гексаокса-1,10-диазониабицикло_(8.8.8_)гексакозана
Чехлов А.Н.
Ж. общ. химии, Vol: 75, No: 11 , published: 24 June 2007
Получение и кристаллическая структура дигидрата геми(1,10-диазонина-18-краун-6) изоцианурата изоциануровой кислоты
Чехлов А.Н.
Ж. общ. химии, Vol: 75, No: 11 , published: 24 June 2007
Кристаллическая и молекулярная структура дигидрата (транс-3,4-диамино-2,2,6,6-тетраметилпиперидин-1-окси-N{3},N{4})(оксалато-O,O_")платины(~I~I)
Чехлов А.Н.
Ж. общ. химии, Vol: 75, No: 11 , published: 24 June 2007
Structures and electronic properties of Au[n_-1]Cu and An[n] (n _< 9) clusters
Wang Hong-Yan\Li Xi-Bo\Tang Yong-Jian\et al.
Chin. Phys., Vol: 16, No: 6 , published: 01 June 2007
Кооперативные взаимодействия водородных связей в процессах переноса протона с участием молекул воды. Моделирование биохимических систем
Исаев А.Н.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Механизмы реакций ферментативного гидролиза нуклеозидтрифосфатов по данным расчетов методом квантовой и молекулярной механики
Немухин А.В./Григоренко Б.Л./Шадрина М.С.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Таутомерия гидрофосфорильных соединений и их особенности как лигандов в металлокомплексном катализе. Квантохимическое моделирование методом функционала плотности
Устынюк Ю.А./Бабин Ю.В.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Молекулярное строение и кристаллическая структура биядерных комплексов меди(~I~I) с ацилдигидразонами бензолдикарбоновых кислот
Ларин Г.М.\Гусев А.Н.\Труш Ю.В.\и др.
Докл. РАН, Vol: 414, No: 2 , published: 15 May 2007
Theoretical study on the kinetic and mechanism of H+HO2 reaction
Mousavipour Seyed Hosein\Saheb Vahid
Bull. Chem. Soc. Jpn., Vol: 80, No: 10 , published: 14 May 2007
Molecular organic crystals DAST and POM in the form of a thin crystalline film and a nanocrystal _- the new promising medium for NLO application
Denisyuk I.Yu.\Burunkova Ju.E.
Укр. фiз. ж., Vol: 52, No: 4 , published: 02 April 2007
Hydrogen bonds in water-methanol mixture
Georgiev G.M./Vasilev K./Gyamchev K.
Bulg. J. Phys., Vol: 34, No: 2 , published: 11 February 2007
Structural and thermal characterization of cyclodextrin_-suprofen complexes
Dean Pamela M.
Austral. J. Chem., Vol: 60, No: 2 , published: 04 February 2007
Строение и динамические свойства замещенных производных карбонилгидридных кластеров H[2]RuOs[3](CO)[13] и H[4]Ru[4](CO)[12], содержащих функционализированные фосфины
Андреев И.А.\Грачева Е.В.\Туник С.П.\и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 7 , published: 01 January 2007
Синтез 3-(4-хлорфенил)оксиран-2,2-дикарбоксамида
Доценко В.В.\Кривоколыско С.Г.\Русанов Э.Б.\и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 7 , published: 01 January 2007
Внутримолекулярная кооперативная водородная связь в каликс_(n_)аренах (n=4, 6, 8) с объемными заместителями
Коваленко В.И.\Маклаков Л.И.\Борисоглебская Е.И.\и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 6 , published: 01 January 2007
Химические превращения продуктов реакции 2-метил-3-(4-толил)-4(3H)-хинозолона с бензилом и его 4,4_"-производными
Пономарев И.И.\Разоренов Д.Ю.\Перекалин Д.С.\и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 1 , published: 01 January 2007
Нормальные колебания малого пылевого кластера. Куб и квадратная антипризма
Гусейн-заде Н.Г./Игнатов А.М.
Прикл. физ., Vol: 2006, No: 4 , published: 26 November 2006
A global search of highly stable gold-covered bimetallic clusters M@Aun (n=8-17): endohedral gold clusters
Gao Yi\Bulusu Satya\Zeng Xiao Cheng
ChemPhysChem., Vol: 7, No: 11 , published: 04 November 2006
Coinage metal halide clusters: from two-dimensional ring to three-dimensional solid-state-like structures
Krawczyk Robert P.\Hammerl Anton\Schwerdtfeger Peter
ChemPhysChem., Vol: 7, No: 11 , published: 04 November 2006
Ion-induced biomolecular radiation damage: from isolated nucleobases to nucleobase clusters
Schlatholter Thomas\Alvarado Fresia\Bari Sadia\et al.
ChemPhysChem., Vol: 7, No: 11 , published: 04 November 2006
Theoretical analysis of the nerahertz spectrum of the high explosive PETN
Allis Damian G.\Korter Timothy M.
ChemPhysChem., Vol: 7, No: 11 , published: 04 November 2006
Hydeogen-related defect sites in ZnO studied via local vibrational modes
Wu Yu-Yu\Zou Chong-Wen\Xu Peng-Shou
Acta phys. sin., Vol: 55, No: 10 , published: 30 October 2006
Quantitative chirality synchronization in trifluoroethanol dimers
Scharge Tina\Haber Thomas\Suhm Martin A.
Phys. Chem. Chem. Phys., Vol: 8, No: 40 , published: 04 October 2006
Excited-state properties and environmental effects for protonated Schiff bases: a theoretical study
Aquino Adelia J.A.\Barbatti Mario\Lischka Hans
ChemPhysChem., Vol: 7, No: 10 , published: 04 October 2006
Extended tunneling states in the benzoic acid crystal: infrared and Raman spectra of the OH and OD stretching modes
Fillaux Francois\Romain Francois\Limage Marie-Helene\Leygue Nadine
Phys. Chem. Chem. Phys., Vol: 8, No: 37 , published: 04 October 2006
Ab initio and analytic intermolecular potentials for Ar-CH3OH
Tasic Uros\Alexeev Yuri\Vayner Grigority\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 40 , published: 04 October 2006
Prediction of the phase behaviour of hydrogen-bonded polymer blends
Coleman Michael M.\Painter Paul C.
Austral. J. Chem., Vol: 59, No: 8 , published: 16 August 2006
Neutron diffraction studies on the hydrogen-bonded structure of water molecules in ion exchange resins
Kameda Y.\Yamanaka K.\Sasaki M.\et al.
Bull. Chem. Soc. Jpn., Vol: 79, No: 7 , published: 19 July 2006
Anomalous distortion and stacking column formation of [Ni(dmit)2]- induced by propeller-shaped dye cations, crystal violet and basic Fuchsin
Soneta Y.\Midorikawa T.\Miyamura K.
Bull. Chem. Soc. Jpn., Vol: 79, No: 7 , published: 19 July 2006
Stability of complexes of phenylacetylides and benzyl alkoxides with methanol in the gas phase. Acid-base correlation in the ionic hydrogen-bond strength
Mustanir\Matsuoka M.\Mishima M.\Koch H.
Bull. Chem. Soc. Jpn., Vol: 79, No: 7 , published: 19 July 2006
Attenuation of ultraintense laser radiation in an assembly of molecular clusters
Isidore Last and Joshua Jortner
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 6 , published: 07 June 2006
Controlled shock shells and intracluster fusion reactions in the explosion of large clusters
F. Peano, R. A. Fonseca, J. L. Martins, and L. O. Silva
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 5 , published: 17 May 2006
Contribution of nuclear displacements to the static polarizability of molecules in an external electric field: Application to fluorinated fullerenes C60Fn
K. Zagorodniy, M. Taut, and H. Hermann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 5 , published: 04 May 2006
Полиядерные комплексы палладия и катализ
Моисеев И.И.\Варгафтик М.Н.
Рос. хим. ж., Vol: 50, No: 4 , published: 04 April 2006
Comment on "Intermolecular interaction potentials of the methane dimer from the local density approximation"
Arvin Huang-Te Li and Sheng D. Chao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 1 , published: 18 January 2006
Intermolecular interactions in a radiation field via the method of induced moments
A. Salam
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 1 , published: 13 January 2006
Observation of modulations in Lyman-alpha line profiles of multicharged ions in clusters irradiated by femtosecond laser pulses: Effect of a dynamic electric field
V. P. Gavrilenko, A. Ya. Faenov, A. I. Magunov, T. A. Pikuz, I. Yu. Skobelev, K. Y. Kim, and H. M. Milchberg
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 1 , published: 10 January 2006
Особенности изменения структурно-термодинамических свойств в гомологическом ряду жидких н-алканов в рамках кластерно-континуального приближения
Демидов В.Н.\Пузенко В.Г.\Савинова А.И.\Зарембо В.И.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2006, No: 4 , published: 01 January 2006
Компьютерное моделирование свойств и структуры кластеров фторида бария
Терехина О.С.\Бродская Е.Н.\Пиотровская Е.М.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2006, No: 4 , published: 01 January 2006
Таутомерия 1,2,4-триазино_(2.3-a_)бензимидазол-5(4)H-3-онов
Морковник А.С.\Лысенко К.А.\Кузьменко Т.А.\Диваева Л.Н.
Изв. РАН. Сер. хим., Vol: 2006, No: 3 , published: 01 January 2006
Ангармонические эффекты в квантово-механических расчетах молекул 3,5-диметилпиразола, дифенилформамидина и их комплексов с водородными связями
Бурейко С.Ф.\Кучеров С.Ю.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2006, No: 2 , published: 01 January 2006
Корреляционный анализ квантово-химических данных и поляризационный эффект в комплексах с водородной связью
Кузнецова О.В.\Егорочкин А.Н.
Изв. РАН. Сер. хим., Vol: 2006, No: 4 , published: 01 January 2006
Новый подход к синтезу азаурацилов и изоазацитозинов
Шестакова Т.С.\Деев С.Л.\Уломский Е.Н.\и др.
Изв. РАН. Сер. хим., Vol: 2006, No: 11 , published: 01 January 2006
Синтез новых производных о-изоборинилфенола
Чукичева И.Ю.\Буравлев Е.В.\Спирихин Л.В.\и др.
Изв. РАН. Сер. хим., Vol: 2006, No: 10 , published: 01 January 2006
Конкурентное образование 4-аминоизоксазолов и 5-аминооксазолов в реакции циклизации О-алкилированных гидроксиминонитрилов
Кислый В.П.\Данилова Е.Б.\Семенов В.В.\и др.
Изв. РАН. Сер. хим., Vol: 2006, No: 10 , published: 01 January 2006
Квантово-химическое исследование реакций гермиленов с алкинами. Пути стабилизации гермациклопропенов
Промыслов В.М.\Фаустов В.И.\Егоров М.П.
Изв. РАН. Сер. хим., Vol: 2006, No: 11 , published: 01 January 2006
Новый метод синтеза и механизм образования 1,2-ди- и 1,2,3-триалкилдиазиридинов
Кузнецов В.В.\Овчинникова В.Б.\Анаников В.П.\Махова Н.Н.
Изв. РАН. Сер. хим., Vol: 2006, No: 11 , published: 01 January 2006
Vibrational dynamics of the hydrogen bonded complexes (CH[2])[2]O_-HF and _-DE investigated by combined jet- and cell-Fourier transform infrared spectroscopy
Asselin P./Goubet M./Latajka Z./Sulard P./Lewerenz M.
Phys. Chem. Chem. Phys., Vol: 7, No: 4 , published: 09 June 2005
Quantum dynamics of gas-phase S[N]2 reactions
Schmatz Stefan
ChemPhysChem., Vol: 5, No: 5 , published: 07 May 2005
Kinetics and mechanism of the C[6]H[5]+CH[3]CHO reaction: experimental measurement and theoretical prediction of the reactivity toward four molecular sites
Choi Y.M./Park J./Lin M.C.
ChemPhysChem., Vol: 5, No: 5 , published: 07 May 2005
Met-Cars: a unique class of molecular clusters
Leskiw Brian D./Castleman A. Welford, Jr.
C. R. Physique /Acad. sci., Paris, Vol: 3, No: 3 , published: 09 April 2005
Модель свободных электронов в теории строения кластеров. Электронная структура кластеров _(Mo[6]S[8](CN)[6]_){6_-}, _(Mo[6]Se[8](CN)[6]_){6_-}, _(Re[6]S[8](CN)[6]_){4_-} и Rh[6](CO)[16]
Барановский В.И.\Корольков Д.В.
Изв. РАН. Сер. хим., Vol: 2005, No: 12 , published: 01 January 2005
Методика и точность определения параметров низкочастотных спектров комбинационного рассеяния света слабых водных растворов
Крайский А.В.\Мельник Н.Н.
Кpатк. сообщ. по физ. ФИAН, Vol: 2005, No: 12 , published: 01 January 2005
Замещение атомов Fe на Ru в карбидокарбонильном кластере _(Fe[6]C(CO)[16]_){2_-}. Строение продуктов реакции
Губин С.П.\Кузьмина Л.Г.\Чураков А.В.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 8 , published: 01 January 2005
Исследование методом импульсного радиолиза восстановления комплексов Ag{~I} с малонатионами в водном растворе
Ершов Б.Г.\Яната Э.\Гордеев А.В.
Изв. РАН. Сер. хим., Vol: 2005, No: 8 , published: 01 January 2005
Квантово-химическое исследование одиночного пакета MoS[2] как модели активного компонента катализатора гидрообессеривания. Сообщ. 1. Молекулярная и электронная структура макромолекулы Mo[12]S[24] и ее адсорбционного комплекса с H[2]S
Захаров И.И.\Старцев А.Н.
Изв. РАН. Сер. хим., Vol: 2005, No: 10 , published: 01 January 2005
Квантово-химическое исследование взаимодействия кластера Co[6] с поверхностью _g-оксида алюминия
Михайлов М.Н.\Жидомиров Г.М.\Крылова А.Ю.
Изв. РАН. Сер. хим., Vol: 2005, No: 10 , published: 01 January 2005
C 1s→π* excitation in variable size benzene clusters
Bradeanu I.L., Flesch R., Kosugi N., et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 16 , published: 01 January 2005
Shape resonances in molecular clusters: the 2t2g shape resonances in S 2p-excited sulfur hexafluoride clusters
Pavlychev A.A., Brykalova X.O., Flesch R., et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 16 , published: 01 January 2005
Classical diffusion model of vibrational predissociation of van der Waals complexen. Comparison with trajectory calculations and analytical approximations
Dashevskaya E.I., Litvin I., Nikitin E.E., Troe J.
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Vibrational excitation and caging following the photodissociation of small HBr clusters in and on large Ar clusters
Baumfalk Reinhard, Nahler N. Hendrik, Buck Udo
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Бифункциональные декаметилциклогексасиланы X[2]Si[6]Me[10] (X=Cl, H, OH): молекулярная и кристаллическая структура, мезоморфные свойства
Ларкин Д.Ю.\Корлюков А.А.\Матухина Е.В.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 7 , published: 01 January 2005
Синтез и строение 4,6-дизамещенных 2-(5-метил-1,2,4-оксадиазол-3-ил)-1,3,5-триазинов
Чеснюк А.А.\Михайличенко С.Н.\Конюшкин Л.Д.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 8 , published: 01 January 2005
Исследование природы слабых меж- и внутримолекулярных взаимодействий в кристалле. Сообщ. 6. Внутримолекулярная связь O_-H...O в енольных формах (фосфорил)ацилацетонитридов
Лысенко К.А.\Любецкий Д.В.\Антипин М.Ю.\Одинец И.Л.
Изв. РАН. Сер. хим., Vol: 2005, No: 11 , published: 01 January 2005
1-Диметиламино-2,7-диметокси-8-метиламино-3,5-динитронафталин и 1,2,4-трибром-6-диметиламино-5-метиламиноаценафтилен: первые примеры сжатия/растяжения водородной связи N_-H...N в нейтральных 1,8-диаминонафталинах
Кажева О.Н.\Шилов Г.В.\Дьяченко О.А.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 11 , published: 01 January 2005
Синтез rctt-, rccc- и rcct-диастереомеров каликс_(4_)метилрезорцинаренов на основе n-толуилового альдегида. Рентгеноструктурный анализ rcct-изомера. Образование rctt- и rccc-кавитандов в конформации "конус"
Просвиркин А.В.\Казакова Э.Х.\Губайдуллин А.Т.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 11 , published: 01 January 2005
Исследование природы слабых меж- и внутримолекулярных взаимодействий в кристалле. Сообщ. 2. Характер делокализации электронов и природа контактов X_-H...H_-X (X=C, B) в кристалле 1-фенил-орто-карборана
Глухов И.В.\Лысенко К.А.\Корлюков А.А.\Антипин М.Ю.
Изв. РАН. Сер. хим., Vol: 2005, No: 3 , published: 01 January 2005
Синтез 6,7-бензо-3-борабицикло_(3.3.1_)нонана и его 3-аза-аналога из 2-аллилфенил(диаллил)борана. Внутримолекулярное арилборирование связи C=C
Кузнецов Н.Ю.\Старикова З.А.\Аверкиев Б.Б.\Бубнов Ю.Н.
Изв. РАН. Сер. хим., Vol: 2005, No: 3 , published: 01 January 2005
Nuclear dynamics in quatum clausters
Heidenreich Andreas, Last Isidore, Even Uzi, Jortner Joshua
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Стабилизация таутомерных форм P(OH)[3], HP(OH)[2] и их производных при координации с атомами палладия и никеля в гетерометаллических кластерах с остовом Mo[3]MQ[4]{4+} (M=Ni, Pd; O=S, Se)
Соколов М.Н.\Чубарова Е.В.\Коваленко К.А.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 3 , published: 01 January 2005
Simple analysis of intermolecular potentials - the mBq pair potential for collisons and energy transfer
Svedung Harald, Nordholm Sture, Nyeland Carl
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Pair-potential model for simulation of collision energy transfer: quantum effects and hardness dependence
Svedung Harald, Krems Roman, Markovic Nikola, Nordholm Sture
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Intermolecular potential energy surface of the proton-bound H[2]O{+}-He dimer: Ab initio calculations and IR spectra of the O-H stretch vibrations
Roth Doris, Dopfer Otto, Maier John P.
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Исследование природы слабых меж- и внутримолекулярных взаимодействий в кристалле. Сообщение 1. Контакты F...O и F...H в кристалле 2-трифторацетил-5-трифторметилпиррола
Лысенко К.А.\Антипин М.Ю.
Изв. РАН. Сер. хим., Vol: 2004, No: 1 , published: 01 January 2004
Моделирование малых кластеров воды в неполярной среде н-гексана методом молекулярной динамики
Муджикова Г.В.\Бродская Е.Н.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 2004, No: 4 , published: 01 January 2004
Синтез и структура пиридоаннелированных 1,2,3,4-тетразин-1,3-диоксидов
Тартаковский В.А.\Филатов И.Е.\Чураков А.М.\и др.
Изв. РАН. Сер. хим., Vol: 2004, No: 11 , published: 01 January 2004
Энергетика внутримолекулярных водородных связей и конформации молекул _w-дифенилфосфорил- и _w-дифенилтиофосфорилзамещенных алифатических спиртов
Шагидуллин Р.Р.\Чернова А.В.\Кацюба С.А.\и др.
Изв. РАН. Сер. хим., Vol: 2004, No: 1 , published: 01 January 2004
Биядерные и полиядерные комплексы переходных металлов с макроциклическими лигандами. Сообщ. 5. Новые комплексы полидентатных макроциклических оснований Шиффа несимметричного строения. Синтез методами пофрагментной сборки
Борисова Н.Е.\Устынюк Ю.А.\Решетова М.Д.\и др.
Изв. РАН. Сер. хим., Vol: 2004, No: 2 , published: 01 January 2004
Квантово-химическое исследование водородной связи в димере _e-капролактама
Гарбузова И.А.\Локшин Б.В.
Изв. РАН. Сер. хим., Vol: 2004, No: 9 , published: 01 January 2004
Некоторые реакции гетероциклизации 1-диэтоксифосфорил-2-трифторметил- и 2-дифторхлорметил-1-диэтоксифосфорил-2-хлор-1-цианоэтиленов
Шидловский А.Ф.\Перегудов А.С.\Аверкиев Б.Б.\и др.
Изв. РАН. Сер. хим., Vol: 2004, No: 9 , published: 01 January 2004
Неожиданное образование кластеров с нортрицикленовым фрагментом в карборановом лиганде 1-(_h{6}-arene)-3-(C[7]H[9]CH[2]O)-isonido-1,2,4-RuC[2]B[8]H[9] при взаимодействии 1,1,3-(PPh[3])[3]-1H-1,2,4-RuC[2]B[8]H[9] с 2-(гидроксиметил)норборнадиеном в ареновых растворителях
Коноплев В.Е.\Долгушин Ф.М.\Писарева И.В.\и др.
Изв. РАН. Сер. хим., Vol: 2003, No: 12 , published: 01 January 2003
Строение больших кластеров переходных металлов
Белякова О.А.\Словохотов Ю.Л.
Изв. РАН. Сер. хим., Vol: 2003, No: 11 , published: 01 January 2003
Водородная связь и перенос протона с участием тригидридных комплексов Cp{*}(M(dppe)H[3] (M=Mo, W) и фторированных спиртов: конкуренция между гидридными лигандами и атомом металла
Андре Ж.\Белкова Н.В.\Бесора М.\и др.
Изв. РАН. Сер. хим., Vol: 2003, No: 12 , published: 01 January 2003
К вопросу о моделировании микроструктуры водных растворов электролитов методом молекулярной динамики
Егоров А.В., Комолкин А.В., Чижик В.И.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 1999, No: 3 , published: 01 January 1999
Присоединение азида дифенилфосфиновой кислоты к [60]фуллерену
Романова И.П., Синяшин О.Г., Юсупова Г.Г. и др.
Изв. РАН. Сер. хим., Vol: 1999, No: 11 , published: 01 January 1999
Исследование аллильной перегруппировки в кластерах (μ-H)Os[3](μ-O=CNRCH[2]CH=CH[2])(CO)[10]
Максаков В.А., Кирин В.П., Ткачев С.В., Головин А.В.
Изв. РАН. Сер. хим., Vol: 1999, No: 11 , published: 01 January 1999
Октаэдрический кластер родия [Rh[6]Cp[6](μ[6]-C)]{2+}(PF[6]{-})[2]
Кудинов А.Р., Муратов Д.В., Рыбинская М.И.
Изв. РАН. Сер. хим., Vol: 1999, No: 2 , published: 01 January 1999
Новые комплексы фуллеренов C[60] и C[70] с тетрафенилпорфиринатами Co{II} и Mn{II} и их исследование методом ЭПР
Юданова Е.И., Конарев Д.В., Гуманов Л.Л., Любовская Р.Н.
Изв. РАН. Сер. хим., Vol: 1999, No: 4 , published: 01 January 1999
Спектральные свойства комплекса C[60] с дибензолхромом
Каплунов М.Г., Голубев Е.В., Куликов А.В., Спицына Н.Г.
Изв. РАН. Сер. хим., Vol: 1999, No: 4 , published: 01 January 1999
Синтез и структура кластера Fe[2]Mo[2](μ[3]-Se)(μ[3]-AsMe)(μ[3]-CO)(μ-CO)(CO)[5](η-Cp)[2]
Конченко С.Н., Вировец А.В., Петров А.П., Ткачев С.В.
Изв. РАН. Сер. хим., Vol: 1999, No: 5 , published: 01 January 1999
Сочетание дегидробензола, CO и енина на Ru[3]-кластере. Кристаллическая структура комплекса Ru[3](CO)[6]{μ[3]-P(Ph)CH[2]PPh[2]}-{μ-C(Ph)=CHCC(Ph)(1,2-C[6]H[4])C(=O)}
Коридзе А.А., Зданович В.И., Лагунова В.Ю. и др.
Изв. РАН. Сер. хим., Vol: 1999, No: 6 , published: 01 January 1999
Самораспространяющийся высокотемпературный синтез в твердофазной системе трифенилфосфин-хлорамин
Климчук Е.Г., Ходак А.А., Мержанов А.Г.
Изв. РАН. Сер. хим., Vol: 1999, No: 2 , published: 01 January 1999
Колебательные спектры летучих неорганических гидридов в жидком состоянии
Девятых Г.Г., Сенников П.Г., Набиев Ш.Ш.
Изв. РАН. Сер. хим., Vol: 1999, No: 4 , published: 01 January 1999
Ab initio исследование способности атомов бора, углерода, алюминия и кремния к пентакоординации в органических соединениях
Миняев Р.М., Стариков А.Г.
Изв. РАН. Сер. хим., Vol: 1999, No: 7 , published: 01 January 1999
Внутримолекулярное нуклеофильное S[N]2-замещение у тетраэдрического атома углерода: ab initio исследование
Миняев Р.М., Минкин В.И.
Изв. РАН. Сер. хим., Vol: 1999, No: 7 , published: 01 January 1999
A simple way of understanding the nonadditivity of van der Waals dispersion forces
Farina C., Santos F.C., Tort A.C.
Am. J. Phys , Vol: 67, No: 4 , 1999
Многоцентровые взаимодействия молекул и новые представления о механизмах образования сложных координационных соединений
Березин Б.Д.
Рос. хим. ж., Vol: 43, No: 2 , 1999
Influence of intermolecular interactions on multipole-refined electron densities
Spackman M.A., Byrom P.G., Alfredsson M., Hermansson K.
Acta crystallogr. A, Vol: 55, No: 1 , 1999
Molecular modeling studies on zeolite cataysts for shape-selective electrophilic substitution: I acylation of 2-methoxynaphthalene
Bharathi P., Waghmode S.B., Sivasankr S., Vetrivel R.
Bull. Chem. Soc. Jpn., Vol: 72, No: 10 , 1999
Sulfur-bridged incomplete cubane-type iminodiacetato molybdenum clusters: geometrical isomers and their isomerization
Shibahara T., Yoshida S., Maeyama M., Kojima M.
Bull. Chem. Soc. Jpn., Vol: 72, No: 10 , 1999
Characterization of CO- and H[2]-adsorbed Au[6]Pt-phosphine clusters supported on SiO[2] by EXAFS, TPD, and FTIR
Yuan Y., Asakura K., Wan H. et al.
Bull. Chem. Soc. Jpn., Vol: 72, No: 12 , 1999
External electric field effects on the water trimer
Dykstra Clifford E.
Chem. Phys. Lett., Vol: 299, No: 2 , 1999
Infrared spectra of I{-</SUP>-(C[2]H[2])[n] (1≤n≤4) anion complexes
Weiser P.S., Wild D.A., Bieske E.J.
Chem. Phys. Lett., Vol: 299, No: 3-4 , 1999
Water-chain clusters: vibronic spectra of 7-hydroxyquinolineX(H[2]O)[n], n=1-4
Bach Andreas, Leutwyler Samuel
Chem. Phys. Lett., Vol: 299, No: 5 , 1999
The intermolecular interaction between amines and F[2]. An ab initio study
Karpfen Alfred
Chem. Phys. Lett., Vol: 299, No: 5 , 1999
Delayed ionization and thermoionic emission in hot clusters and molecules
Campbell E.E.B., Levine R.D.
Comments Mod. Phys, Vol: 1, No: 4 , 1999
Molecular association studies of 1-propanol in cyclohexane with benzene
Kannappan A.N., Palaniappan L.
Indian J. Phys. A., Vol: 73, No: 3 , 1999
Formation of helium cluster ions N[2]He[n]{+}, COHe[n]{+}, and O[2]He[n]{+} (n≤13) in cooled helium gas
Tanuma Hajime, Sanderson Joseph, Kobayashi Nobuo
J. Phys. Soc. Jpn., Vol: 68, No: 8 , 1999
On the role of zinc oxide nanometric clusters in preparation of ZnNaY zeolite by ion exchange
Kazansky V.B., Borovkov V.Yu., Serykh A.I. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 11214 , 1999
Linear free-energy relationship for electron-transfer processes of pyrrolidinofullerenes with tetrakis(dimethylamino)ethylene in round and excited states
Luo Chuping, Fujitsuka Mamoru, Huang Chun-Hui, Ito Osamu
Phys. Chem. Chem. Phys., Vol: 1, No: 12 , 1999
Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer
Hobza Pavel, Bludsky Ota, Suhai Sandor
Phys. Chem. Chem. Phys., Vol: 1, No: 13 , 1999
The proton-bound rare gas compounds (RgHRg`){+} (Rg=Ar, Kr, Xe) - a computational approach
Lundell Jan, Pettersson Mika, Rasanen Markku
Phys. Chem. Chem. Phys., Vol: 1, No: 18 , 1999
Structural studies of V[2]O[5]-WO[3] and WO[3]-V[2]O[5] solid solutions
Najbar Mieczyslawa, Camra Jozef, Bialas Anna et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 19 , 1999
Formation of van der Waals complexes between allene and HCl in cryosolutions. An IR and ab initio study
Everaert Gert P., Herrebout Wouter A., van der Veken Benjamin
Phys. Chem. Chem. Phys., Vol: 1, No: 2 , 1999
Stability and structure of van der Waals complexes between argon and sulfur containing compounds: tetrahydrothiphene-argon
Sanz M. Eugenia, Lopez Juan C., Alonso Jose L. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 2 , 1999
Ion association of alkali and alkaline earth metal azides in dimethylsulfoxide. Infrared spectrometry and ab initio calculations
Le Borgne C., Illien B., Beignon M., Chabanel M.
Phys. Chem. Chem. Phys., Vol: 1, No: 20 , 1999
FTIR-spectroscopy of molecular clusters in pulsed supersonic slit-jet expansions
Haber Thomas, Schmitt Ulrich, Suhm Martin A.
Phys. Chem. Chem. Phys., Vol: 1, No: 24 , 1999
Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host-guest interactions?
Boronat M., Zicovich-Wilson C.M., Corma A., Viruela P.
Phys. Chem. Chem. Phys., Vol: 1, No: 4 , 1999
A theoretical study of the prereaction process of the H×××HF van der Waals molecule
Takayanagi Toshiyuki, Kurosaki Yuzuru
Phys. Chem. Chem. Phys., Vol: 1, No: 6 , 1999
Density functional studies of the pseudo-π.aσ charge-transfer complex between cyclopropane and chlorine monofluoride
Garcia A., Elorza J.M., Ugalde J.M.
Phys. Chem. Chem. Phys., Vol: 1, No: 9 , 1999
Fragmentation of percolation clusters in general dimensions
Cheon Mookyung, Heo Muyoung, Chang Iksoo, Stauffer Dietrich
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 59, No: 5 , 1999
Theoretical model of diatomic molecules interacting on a two-dimensional lattice
Mola E. E., Ranea V., Vicente J. L.
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 60, No: 5 , 1999
Structure of gaseous Kr in the low-q region by neutron scattering and interaction potentials
Guarini E., Casanova G., Bafile U., Barocchi F.
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 60, No: 6 , 1999
Raman- and infrared sepctroscopic investigation of aqueous ZnSO[4] solutions from 8]C to 165°C: Inner- and outer-sphere complexes
Rudolph Wolfram W., Brooker Murray H., Tremaine Peter
Z. phys. Chem., Vol: 209, No: 2 , 1999
Об основных электронных состояниях в незаряженных водных кластерах
Велихов Е.П., Русанов В.Д., Кириллов И.А., Мечик К.А.
Докл. РАН, Vol: 364, No: 1 , 1999
Роль слабых (дисперсионных) межмолекулярных взаимодействий в формировании физических свойств органических соединений
Королев Г.В., Ильин А.А., Сизов Е.А., Могилевич М.М.
Ж. общ. химии, Vol: 69, No: 10 , 1999
Сильные межмолекулярные взаимодействия функциональных групп и их роль в формировании физических свойств органических соединений
Королев Г.В., Ильин А.А., Сизов Е.А., Могилевич М.М.
Ж. общ. химии, Vol: 69, No: 10 , 1999
Два способа образования пиразолов при ароилировании гидразона 2-фенацил-1H-бензимидазола
Дэвинчук И.Б., Выпирайленко А.В., Русанов Э.Б. и др.
Ж. общ. химии, Vol: 69, No: 5 , 1999
Структура водородсодержащих кремниевых кластеров. Малые кластеры
Мелешко В.П., Мороков Ю.Н., Швейгерт В.А.
Ж. структур. химии, Vol: 40, No: 1 , 1999
Изучение устойчивости полых сфероидальных кластеров кремния Si[n] и Si[n]H[n]
Мелешко В.П.
Ж. структур. химии, Vol: 40, No: 1 , 1999
Определение параметров обменных взаимодействий в гетероспиновых обменных кластерах
Овчаренко И.В., Шведенков Ю.Г., Мусин Р.Н., Икорский В.Н.
Ж. структур. химии, Vol: 40, No: 1 , 1999
Использование структурной информации для оценки стабильности водных каркасов в клатратных и полуклатратных гидратах
Косяков В.И., Полянская Т.М.
Ж. структур. химии, Vol: 40, No: 2 , 1999
Влияние отталкивательного взаимодействия на структурные и динамические особенности жидкой воды. Роль молекулярной поляризуемости
Киселев М.Г., Пуховский Ю.П., Ивлев Д.В., Кесслер Ю.М.
Ж. структур. химии, Vol: 40, No: 2 , 1999
Структура водородсодержащих кремниевых кластеров. Средние размеры
Мелешко В.П., Мороков Ю.Н., Швейгерт В.А.
Ж. структур. химии, Vol: 40, No: 4 , 1999
Квантовохимическое описание локальных электронных состояний в кристаллах. Карбид и нитрид титана
Рыжков М.В., Ивановский А.Л.
Ж. структур. химии, Vol: 40, No: 4 , 1999
Размер и структура молекулярных кластеров в сверхкритической воде
Чураков С.В., Калиничев А.Г.
Ж. структур. химии, Vol: 40, No: 4 , 1999
Об относительной стабильности циклических кластеров ртути
Томилин О.Б., Терехин И.И., Акамова Л.В.
Ж. структур. химии, Vol: 40, No: 6 , 1999
Синтез и строение трех изомерных кластерных комплексов состава (μ-H)Os[3]{μ-O[2]CC[5]H[4]Mn(CO)[3]}(PPh[3])[2](CO)[8]
Подберезская Н.В., Максаков В.А., Словохотова И.В. и др.
Ж. структур. химии, Vol: 40, No: 6 , 1999
Кластерные теллурсодержащие комплексы рения
Миронов Ю.В., Федоров В.Е.
Ж. структур. химии, Vol: 40, No: 6 , 1999
Эффекты электронной поляризации в молекулярных веществах (вода, пленки твердого фуллерена C[60] и полиацетилен)
Мисуркин И.А., Титов С.В.
Ж. физ. химии, Vol: 73, No: 2 , 1999
Модель сольватации молекул с полостью. Метод интегральных уравнений теории жидкости
Тихонов Д.А., Полозов Р.В.
Ж. физ. химии, Vol: 73, No: 4 , 1999
Исследование влияния давления на структурные особенности водного раствора хлорида натрия методом интегральных уравнений
Федотова М.В., Тростин В.Н.
Ж. физ. химии, Vol: 73, No: 6 , 1999
Влияние структуры цеолита на оптические свойства кластеров CdS, инкапсулированных в цеолитную матрицу
Толкачев Н.Н., Стахеев А.Ю., Кустов Л.М.
Ж. физ. химии, Vol: 73, No: 6 , 1999
Основное состояние оптического биполярона (квазимолекулярного димера) промежуточной силы связи
Мухоморов В.К.
Оптика и спектроскопия, Vol: 86, No: 1 , 1999
Люминесцентное изучение процесса ассоциации эозина с ионами редкоземельных элементов в воде
Шахвердов Т.А., Тураева З.Н., Низамов Н., Ермолаев В.Л.
Оптика и спектроскопия, Vol: 87, No: 2 , 1999
Спектроскопическое определение энергии донорно-акцепторного взаимодействия при фотовозбуждении молекулярных комплексов на примере карбазола и флуорена
Черкасов Ю.А., Александрова Е.Л., Пирятинский Ю.П.
Оптика и спектроскопия, Vol: 87, No: 6 , 1999
Микроволновая спектроскопия молекулярных ван-дер-ваальсовых комплексов в астрофизических исследованиях
Думеш Б.С.
Успехи физ. наук, Vol: 169, No: 3 , 1999
Исследование поверхностного натяжения жидкостей методами позитронной спектроскопии
Бяков В.М., Графутин В.И., Гришкин В.Л. и др.
Хим. физ., Vol: 18, No: 4 , 1999
The preparation, spectroscopic characterization and X-ray strucutre of the salt [Pt(η{1}-C[6]H[9]){Cy[2]PCH[2]CH[2]PCy[2])(PPh[3])]HCO[3]×3H[2]O containing the discrete, uncoordinated, hydrogen-bonded dimeric bicarbonate dianion [(HCO[3])(H[2]JO)[3]][2]{2-}
Bennett Martin A., Robertson Glen B., Kapoor Pramesh N.
Austral. J. Chem., Vol: 52, No: 10 , 1999
Magnetic, spectral and structural aspects of spin transitions in iron(II) complexes of 2-(pyrazol-3-yl)pyridine and 3-(thazol-2-yl)pyrazole
Harimanow Lucia S., Sugiyarto Kristian H., Craig Donald C. et al.
Austral. J. Chem., Vol: 52, No: 2 , 1999
Reaction of imidazoles with cyanogen bromide: cyanation at a 1 or bromination at C 2?
McCallum P.B.W., Weavers R. T., Grinnett M. Ross, Blackman Allan G.
Austral. J. Chem., Vol: 52, No: 3 , 1999
Syntheses and crystal structures of methyl 2-pyridylmethylidenehydrazinecarbodithioate and of its copper(II) complex: supramolecular arrays exhibiting pseudo-helical arrangement controlled by hydrogen bonding or S×××S contact
Su C.-Y., Yang X.-P., Kang B.-S., Yu K.-B. et al.
Bull. Chem. Soc. Jpn., Vol: 72, No: 10 , 1999
Density fluctuation and hydrogen-bonded clusters in supercritical water. A molecular dynamics analysis using a polarizable potential model
Yoshii N., Miura S., Okazaki S.
Bull. Chem. Soc. Jpn., Vol: 72, No: 2 , 1999
X-ray structural characterization of [Eu(H[2]O)[8]][2][V[10]O[28]]×9H[2]O
Naruke H., Yamase T., Kaneko M.
Bull. Chem. Soc. Jpn., Vol: 72, No: 8 , 1999
Anti-hydrogen bond between chloroform and fluorobenzene
Hobza Pavel, Spirko Vladimir, Havlas Zdenek, Buchhold Konstantin, Reimann Bernd, Barth Hans-Dieter, Brutschy Bernhard
Chem. Phys. Lett., Vol: 299, No: 2 , 1999
Infrared matrix isolation and ab initio quantum mechanical study of dimethyl ether-methanol complex
Han S.W., Kim K.
J. Mol. Struct. Theochem, Vol: 475, No: 1 , 1999
Hydration thermodynamics of aliphatic alcohols
Graziano Giuseppe
Phys. Chem. Chem. Phys., Vol: 1, No: 15 , 1999
Tuma ChristianBoese A. DanielHandy Nicholas C.
Predicting the binding energies of H-bonded complexes: A comparative DFT study
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Nonlinear hydrogen bonds of the type (CH[2])[2]Z×××HY: The rotational spectrum of a complex of methulene-cyclopropane and hydrogen bromide
Legon A.C., Lister D.G.
Phys. Chem. Chem. Phys., Vol: 1, No: 18 , 1999
Hudrogen bonding effects in the photophysics of a drug, Piroxicam, in homogeneous media and dioxane-water mixtures
Andrade Suzana M., Costa Silvia M.B.
Phys. Chem. Chem. Phys., Vol: 1, No: 18 , 1999
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica
Garrone E., Barbaglia A., Onida B. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 19 , 1999
Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study
Ferrari Anna M., Xiao Chuanyun, Neyman Konstantin M. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 19 , 1999
Effect of molecular structure and hydrogen bonding on the fluroescence of hydroxy-substituted naphthalimides
Biczok L., Valt P., Wintgens V.
Phys. Chem. Chem. Phys., Vol: 1, No: 20 , 1999
The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study
Jimenez Jose Antonio, Claramunt Rosa Maria, Mo Otilia et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 22 , 1999
FTIR and EXAFS investigations of microstructures of gold solvent extraction: hydrogen bonding between modifier and Au(CN)[2]{-}
Ma Gang, Yan Wenfei, Hu Tiandou et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 22 , 1999
Density functional studies of adsorbates in Cu-exchanged zeolites: model comparisons and SO[x] binding
Hass K.C., Schneider W.F.
Phys. Chem. Chem. Phys., Vol: 1, No: 4 , 1999
The temperature-induced changes in hydrogen bonding of decan-1-ol in the pure liquid phase studied by two-dimensional Fourier transform near-infrared correlation spectroscopy
Czarnecki Miroslaw A., Ozaki Yukihiro
Phys. Chem. Chem. Phys., Vol: 1, No: 5 , 1999
Glycerol condensed phases. Part II. A molecular dynamics study of the conformational structure and hydrogen bonding
Chelli Riccardo, Procacci Piero, Cardini Gianni, Califano Salvatore
Phys. Chem. Chem. Phys., Vol: 1, No: 5 , 1999
Model for single-particle dynamics in supercooled water
Chen S. H., Liao C., Sciortino F., Gallo P., Tartaglia P.
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 59, No: 6 , 1999
Structure and conformation of 4,4`-bipyridine
Candan M.M., Eroglu S., Ozbey S. et al.
Spectrosc. Lett., Vol: 32, No: 1 , 1999
Tetrafluoroberrylate(2-) ions as hydrogen-bond proton acceptors: quantum chemical considerations
Pejov L., Trpkovska M., Soptrajanov B.
Spectrosc. Lett., Vol: 32, No: 3 , 1999
C-H...O and C-H...N interactions in RNA structures
Brandl M., Lindauer K., Meyer M., Suhnel J.
Theor. Chem. Accounts., Vol: 101, No: 1-3 , 1999
Tautomers of monothioacetylacetone: A combined ab initio and density functional study
Fischer G., Fabian J.
Z. phys. Chem., Vol: 209, No: 1 , 1999
Monte Carlo simulation of liquid Se using a three-body potential
Koslowski Th.
Z. phys. Chem., Vol: 210, No: 1 , 1999
Модель вращательных переориентаций молекул в жидкой воде
Чумаевский Н.А., Родникова М.Н.
Докл. РАН, Vol: 364, No: 5 , 1999
Топохимия начальных стадий процессов растворения и термического травления монокристаллов n-этоксиацетанилида
Васильченко М.А., Шахтшнейдер Т.П., Наумов Д.Ю., Болдырев В.В.
Докл. РАН, Vol: 366, No: 2 , 1999
Взаимное влияние водородных связей в комплексах B[1]...H-O-H...B[2]
Юхневич Г.В., Тараканова Е.Г., Петров А.В.
Докл. РАН, Vol: 367, No: 6 , 1999
Строение и протоноакцепторная способность 2-фенил-, 2-(фур-2-ил)-, 2-(тиен-2-ил)-5-фенилоксазолов и их карбонилсодержащи замещенных
Паценкер Л.Д., Суров Ю.Н., Локшин А.И., Шкумат А.П.
Ж. общ. химии, Vol: 69, No: 11 , 1999
Строение и протоноакцепторная способность 2-фенил-, 2-(фур-2-ил)-, 2-(тиен-2-ил)-5-фенилоксазолов и их карбонилсодержащих замещенных
Паценкер Л.Д., Суров Ю.Н., Локшин А.И., Шкумат А.П.
Ж. общ. химии, Vol: 69, No: 12 , 1999
Система водородных связей в Ba[2]Re[6]Te[8](CN)[6]×12H[2]O: моделирование и ЯМР исследование
Мороз Н.К., Наумов Н.Г., Федоров В.Е.
Ж. структур. химии, Vol: 40, No: 1 , 1999
Изучение аномального поведения теплоемкости в смеси метанол-вода методом молекулярной динамики
Носков С.Ю., Киселев М.Г., Колкер А.М.
Ж. структур. химии, Vol: 40, No: 2 , 1999
Сравнительный анализ кристаллических структур карбамида и тиокарбамида
Муйдинов Р.Ю., Зоркий П.М.
Ж. структур. химии, Vol: 40, No: 6 , 1999
Спектральные проявления образования комплексов с водородной связью в кумаринах и псораленах
Воропаева Н.Е., Бруева Л.А., Соколова И.В.
Изв. вузов. Физ., Vol: 42, No: 3 , 1999
Теоретическое исследование перераспределения электронной плотности при переходе S[0]→S[1] для комплексов с водородной связью (H[2]O)[n], n=2-6
Зверева Н.А., Ипполитов И.И.
Изв. вузов. Физ., Vol: 42, No: 5 , 1999
Межмолекулярная водородная связь и ее спектроскопические проявления при образовании малых кластеров воды
Зверева Н.А.
Изв. вузов. Физ., Vol: 42, No: 9 , 1999
Изотопный эффект колебаний H-связи в трехмерной модели
Рожков С.С, Шадин Е.А., Сиренко С.П.
Теор. и эксперим. химия, Vol: 35, No: 6 , 1999
Isotopic effects in hydrogen-bonded crystals with order-disorder phase transition
Barabash A.I.
Укр. фiз. ж., Vol: 44, No: 1-2 , 1999
Водород при высоких давлениях
Максимов Е.Г., Шилов Ю.И.
Успехи физ. наук, Vol: 169, No: 11 , 1999
Нелинейная динамика зигзагообразных молекулярных цепей
Савин А.В., Маневич Л.И., Христиансен П.Л., Золотарюк А.В.
Успехи физ. наук, Vol: 169, No: 3 , 1999
Vapour-liquid equilibrium properties for two- and three-dimensional Lennard-Jones fluids from equations of state
Mulero A., Cuardros F., Faundez C.A.
Austral. J. Phys., Vol: 52, No: 1 , 1999
Ab initio molecular orbital study of reaction of pentafluoroethyl radical with hydroxyl and hydrogen radicals
Fukaya H., Ono T., Abe T.
Bull. Chem. Soc. Jpn., Vol: 72, No: 2 , 1999
Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients
Mahapatra Uttam Sinha, Datta Barnali, Mukherjee Debashis
Chem. Phys. Lett., Vol: 299, No: 1 , 1999
Interaction of Cr and Cr{+} with NO: a density functional study
Martinez Ana, Calaminici Patrizia, Koster Andreas M., Mitchell Steve A.
Chem. Phys. Lett., Vol: 299, No: 6 , 1999
Photoassociative spectroscopy of the Cs[2]O[g]{-} long-range state
Fioretti A., Comparat D., Drag C. et al.
Eur. Phys. J. D, Vol: 5, No: 3 , 1999
New studies of the unimolecular reaction NO[2]O+NO. Part 2. Relation between high pressure rate constants and potential parameters
Harding L.B., Stark H., Troe J., Ushakov V.G.
Phys. Chem. Chem. Phys., Vol: 1, No: 1 , 1999
An "electrons-in-molecule" model for atom-atom representation of atom-molecule potentials, with application to the Ar-B[2](X {3}Σ{-}[g]) complex
Naumkin Fedor Y.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Density functional studies on HO+BrO and HO[2]+Br reactions
Sumathi Raman, Peyerimhoff S.D.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
A theoretical investigation of OH formation in the gas phase ozonolysis of E-tut-2-ene and Z-but-2-ene
Rathman Will C.D., Claxton Tom A., Rickard Andrew R., Marston George
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Rare gas-dihalogen potential energy surfaces
Rohrbacher Andreas, Williams Jason, Janda Kenneth C.
Phys. Chem. Chem. Phys., Vol: 1, No: 23 , 1999
Simple asymptotic potential model for finding weakly bound negative ions
Robicheaux F.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 2 , 1999
Five-body calculations of D[2] fragmentation by Xe{19+} impact
Feeler C. R., Olson R. E., DuBois R. D., Schlatholter T., Hadjar O., Hoekstra R., Morgenstern R.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 3 , 1999
Retardation effects on the Efimov states
Hahn Yukap
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 3 , 1999
Dissociative recombination and excitation of H[2]O{+} and HDO{+}
Jensen M. J., Bilodeau R. C., Heber O., Pedersen H. B., Safvan C. P., Urbain X., Zajfman D., Andersen L. H.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 4 , 1999
Theoretical investigation of histidine-tryptophan preferential interactions
Alagona G., Ghio C., Giolitti A., Monti S.
Theor. Chem. Accounts., Vol: 101, No: 1-3 , 1999
Revisiting the complexity of finding globally minimum energy configurations in atomic clusters
Greenwood G.W.
Z. phys. Chem., Vol: 211, No: 1 , 1999
Оценки гидрофобных взаимодействий в комплексах молекул углеводородов в методе интегральных уравнений
Голованов И.Б., Иваницкий Г.Р., Тихонов Д.А., Цыганкова И.Г.
Докл. РАН, Vol: 365, No: 2 , 1999
Квантово-химическое изучение галогенофильных взаимодействий. III. Неэмпирическое исследование путей атаки тетрахлорметана галогенид-ионами
Кобычев В.Б., Витковская Н.М., Абрамов А.В., Тимохин Б.В.
Ж. общ. химии, Vol: 69, No: 5 , 1999
Влияние структурных особенностей 4-n-алкил-4`-цианобифенилов на их теплофизические свойства
Яйлоян С.М., Саркисян А.Ц., Бежанова Л.С. и др.
Ж. структур. химии, Vol: 40, No: 3 , 1999
Компьютерное моделирование структуры и определение межчастичных парных потенциалов жидкого цезия в широком интервале температур
Белащенко Д.К., Гинзбург А.С.
Ж. эксперим. и теор. физ., Vol: 115, No: 1 , 1999
Разрушение отрицательных ионов водорода при столкновениях с молекулами водорода
Беляев А.К., Тюканов А.С.
Хим. физ., Vol: 18, No: 7 , 1999
Мягкий метод синтеза аниона [B[12]H[11]CO]{-}
Сиваев И.Б., Брегадзе В.И., Шеберг С.
Изв. РАН. Сер. хим., Vol: 1998, No: 1 , published: 01 January 1998
Комплексы палладия в низших степенях окисления: стехиометрические реакциии и катализ
Моисеев И.И., Стромнова Т.А., Варгафтик М.Н.
Изв. РАН. Сер. хим., Vol: 1998, No: 5 , published: 01 January 1998
Квантово-химический анализ кластерных моделей координации нитроксильных радикалов имидазолинового ряда на поверхности силикагеля
Чувылкин Н.Д., Токмачев А.М., Фионов А.В., Лунина Е.В.
Изв. РАН. Сер. хим., Vol: 1998, No: 6 , published: 01 January 1998
Структурные свойства жидкого формамида
Бушуев Ю.Г., Зайчиков А.М.
Изв. РАН. Сер. хим., Vol: 1998, No: 10 , published: 01 January 1998
Взаимодействие перфтор-2-метил-2-пентен-3-илизотиоцианата с этиловым и изопропиловым спиртами
Фурин Г.Г., Багрянская И.Ю., Гатилов Ю.В., Жужгов Э.Л.
Изв. РАН. Сер. хим., Vol: 1998, No: 10 , published: 01 January 1998
3,5-Дибром-2-метоксибензойная кислота из морской губки Didiscus sp.
Уткина Н.К., Федореев С.А., Ильин С.Г., Антипин М.Ю.
Изв. РАН. Сер. хим., Vol: 1998, No: 11 , published: 01 January 1998
Ионы с сильной симметричной H-связью в системе HCl-Bu{1}OH по данным ИК-спектроскопии
Бурдин В.В., Майоров В.Д., Волошенко Г.И. и др.
Изв. РАН. Сер. хим., Vol: 1998, No: 12 , published: 01 January 1998
Проблемы необычных водородных связей доноров протона с гидридами переходных металлов и бора
Шубина Е.С., Белкова Н.В., Бахмутова Е.В., Сайткулова Л.Н., Ионидис А.В., Эпштейн Л.М
Изв. РАН. Сер. хим., Vol: 1998, No: 5 , published: 01 January 1998
Пути реакции нуклеофильного присоединения аммиака к формальдегиду в газовой фазе и в комплексе с муравьиной кислотой: ab initio расчеты
Миняев Р.М.
Изв. РАН. Сер. хим., Vol: 1998, No: 1 , published: 01 January 1998
Атом-атомные потенциальные функции для моделирования взаимодействия ДНК с противоионами в водном растворе
Теплухин А.В., Маленков Г.Г., Полтев В.И.
Изв. РАН. Сер. хим., Vol: 1998, No: 11 , published: 01 January 1998
The chemical Hamiltonian approach for treating the BSSE problem of intermolecular interactions
Mayer I.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 1 , 1998
Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes
Rovira C., Parrinello M.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 2 , 1998
The structure and properties of 12-heteropolyacid of molybdenum and tungsten (H[3]PMo[6]W[6]O[40]) solvated by dimethyl ether
Peng J., Zhou Y., Wang E. et al.
J. Mol. Struct. Theochem, Vol: 444, No: 1-3 , 1998
Application of interaction models to complexes of sulfur dioxide
Peebles S.A., Kuczkowski R.L.
J. Mol. Struct. Theochem, Vol: 447, No: 1-2 , 1998
Теория возмущений на базе метода двухатомных фрагментов в молекуле: межмолекулярные взаимодействия инертный газ-галоген
Бучаченко А.А., Степанов Н.Ф.
Ж. физ. химии, Vol: 72, No: 4 , 1998
Поглощение и релаксация молекул в сильном нерезонансном оптическом поле
Пономарев Ю.Н., Творогов С.Д.
Оптика атмосферы и океана, Vol: 11, No: 4 , 1998
Intra-cluster ionization and X-ray emission [1]. Comment by A. McPherson et al.: Applied Physics B 65, p. 667 (1997)
Brunner W.
Appl. Phys. B, Vol: 66, No: 5 , 1998
Formation, stability and fragmentation of biomolecular clusters in a supersonic jet investigated with nano- and femtosecond laser pulses
Meffert A., Grotemeyer J.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
Numerical coupled Liouville approach: Application to nonperturbative second hyprpolarizability of a molecular aggregate
Nakano M., Yamaguchi K.
Bull. Chem. Soc. Jpn., Vol: 71, No: 6 , 1998
Fragmentation of CO[2] clusters following electron impact
Kedzierski W., Brennan M., McConkey J.W.
Can. J. Phys., Vol: 76, No: 12 , 1998
Ab initio study of (NaCl)[n]Na{+} clusters
Ayuela A., Lopez J.M., Alonso J.A., Luana V.
Can. J. Phys., Vol: 76, No: 4 , 1998
Cavity distribution in liquid water and hydrophobic hydration
Tanaka Hideki
Chem. Phys. Lett., Vol: 282, No: 2 , 1998
Exchange narrowing in dynamically disordered molecular aggregates
Wubs M., Knoester J.
Chem. Phys. Lett., Vol: 284, No: 1-2 , 1998
An extended empirical valence bond model for describing proton transfer in H{+}(H[2]O)[n] clusters and liquid water
Vuilleumier R., Borgis D.
Chem. Phys. Lett., Vol: 284, No: 1-2 , 1998
An artificial molecule of Ne[2] inside C[70]
Laskin Julia, Peres Tikva, Lifshitz Chava, Saunders Martin, Cross R.James, Khong Anthony
Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
Structure of the aniline-benzene and aniline-cyclohexane clusters based on infrared depletion spectroscopy
Chowdhury P.K., Sugawara K., Nakanaga T., Takeo H.
Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
Intermolecular interactions in the N=C-C=C-H dimer
Platts J.A., Howard S.T., Fallis I.A.
Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
Linear relationship for acidity and stability in hexaaqua metal ions-density functional studies
Chang Ch., M., Wang M.K.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Global minima of water clusters (H[2]O)[n], n≤21, described by an empirical potential
Wales D.J., Hodges M.P.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Spectroscopic properties of jet-cooled methanol clusters, n=1-6, attached to perylene
Palmer Ph.M., Topp M.R.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Structural properties of [(AuPH[3])[6]Pt(H[2])(PH[3])]{2+}: Theoretical study of dihydrogen activation
Xu X., Yuan Y.Z., Asakura K., et al.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Can the OH stretch vibrational spectra of (H[2]O)[n] clusters (n=1-6) be estimated from an empirical many-body model and a polynomial OH stretch potential?
Masella M., Flament J.P.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Interaction between hydrogen peroxide and molecular nitrogen
Lundell J., Pehkonen S., Pettersson M., Rasanen M.
Chem. Phys. Lett., Vol: 286, No: 5-6 , 1998
Intermolecular interaction potentials of methane and ethylene dimers calculated with the Moller-Plesset, coupled cluster and density fluctional methods
Tsuzuki S., Uchimaru T., Tanabe K.
Chem. Phys. Lett., Vol: 287, No: 1-2 , 1998
determination of the structure and stability of water clusters using temperature dependent techniques
Quintana I.M., Ortiz W., Lopez G.E.
Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
Dipole-bound and interior electrons in water dimer and trimer anions: ab initio MO studies
Tsurusawa Takeshi, Iwata Suehiro
Chem. Phys. Lett., Vol: 287, No: 5-6 , 1998
Theoretical study of the structure and stability of Nb[x]O[y] and Nb[x]O[y]{+} (x=1-3; y=2-5, 7, 8) clusters
Sambrano J.R., Andres J., Beltran A., Sensato F., Longo E.
Chem. Phys. Lett., Vol: 287, No: 5-6 , 1998
(HX)[2] species (X=F through At) in the groups of the periodic system: MP2 and CCSD(T) ab initio quantum chemical calculations
Burda Jaroslav V., Rudolf Zahradnik, Pavel Hobza
Chem. Phys. Lett., Vol: 288, No: 1 , 1998
Excited state dynamics of 9,9`-bianthryl clusters with H[2]O and Ar
Ishida Tateki, Fujimura Yo, Fujiwara Takashige, Kajimoto Okitsugu
Chem. Phys. Lett., Vol: 288, No: 2-4 , 1998
Cluster formation by direct laser vaporization: evidence for the twofold mechanism
Liu Xiang-Hong, Zhang Xiao-Guang, Li Yue, Wang Xiu-Yan, Lou Nan-Quan
Chem. Phys. Lett., Vol: 288, No: 5-6 , 1998
Ab initio molecular orbital analysis of acetaldehyde dimers
Hermida-Ramon Jose M., Rios Miguel A.
Chem. Phys. Lett., Vol: 290, No: 4-6 , 1998
Microscopic solvation process of single Li atom in small water clusters
Takasu R., Taguchi T., Hashimoto K., Fuke K.
Chem. Phys. Lett., Vol: 290, No: 4-6 , 1998
Mass-action law for highly excited dimers
Vigasin A.A.
Chem. Phys. Lett., Vol: 290, No: 4-6 , 1998
Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H[2]O)[6]
Pedulla J.M., Kim K., Jordan K.D.
Chem. Phys. Lett., Vol: 291, No: 1-2 , 1998
Cluster modeling of metal oxides: how to cut out a cluster?
Lu Xin, Xu Xin, Wang Nanqin, Zhang Qianer, Ehara Masahiro, Nakatsuji Hiroshi
Chem. Phys. Lett., Vol: 291, No: 3-4 , 1998
Generation of hydrated iodide clusters I-(H[2]O)[n] by laser vaporization, their fragmentation and reactions with HCl
Achatz U., Joos S., Berg C., Beyer M., Niedner-Schatteburg G., Bondybey V.E.
Chem. Phys. Lett., Vol: 291, No: 5-6 , 1998
Cage-forming tendencies in Si[n]N[m] clusters
Jackson Koblar, Jungnickel Gerd, Frauenheim Thomas
Chem. Phys. Lett., Vol: 292, No: 1-2 , 1998
Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster
Xu X., Nakatsuji H., Ehara M., Lu X., Wang N.Q., Zhang Q.E.
Chem. Phys. Lett., Vol: 292, No: 3 , 1998
Spectroscopic properties of jet-cooled methanol clusters (n=1-6) attached to anthracene
Palmer Phillip M., Topp Michael R.
Chem. Phys. Lett., Vol: 292, No: 3 , 1998
Time domain localized-density-matrix method
Yokojima Satoshi, Chen GuanHua
Chem. Phys. Lett., Vol: 292, No: 4-6 , 1998
Terahertz laser vibration-rotation-tunneling spectrum of the water pentamer-d[10]
Cruzan Jeff D., Viant Mark R., Brown Mac G., Lucas Don D., Liu Kun, Saykally Richard J.
Chem. Phys. Lett., Vol: 292, No: 4-6 , 1998
A symbiotic algorithm for finding the lowest energy isomers of large clusters and molecules
Michaelian K.
Chem. Phys. Lett., Vol: 293, No: 3-4 , 1998
Erratum to: ``Coupled cluster calculations of Verdet constants`` Chem. Phys. Lett. 281 (1997) 445]
Coriani Sonia, Hattig Christof, Jorgensen Poul, Halkier Asger, Rizzo Antonio
Chem. Phys. Lett., Vol: 293, No: 3-4 , 1998
Triarylpyrylium salts: dynamics of the monomer-dimer equilibrium via a triplet absorption study
Lampre Isabelle, Markovitsi Dimitra, Sharonov Alexei
Chem. Phys. Lett., Vol: 293, No: 5-6 , 1998
Infrared and optical spectra of polymerized AC[60] fullerides
Kamaras K., Pekker S., Forro L., Tanner D.B.
Chem. Phys. Lett., Vol: 295, No: 4 , 1998
Matrix isolation of fullerene-derived CO[2] at ambient temperature
Taylor Roger, Penicaud Alain, Tower Nicole J.
Chem. Phys. Lett., Vol: 295, No: 5-6 , 1998
AM1/TIP3P molecular dynamics simulation of imidazole proton-relay processes in aqueous solution
Li G.-S., Martins-Costa M.T.C., Millot C., Ruiz-Lopez M.F.
Chem. Phys. Lett., Vol: 297, No: 1-2 , 1998
Photoelectron spectroscopy of the `missing` hydrated electron clusters (H[2]O)[n]{-}, n=3 5, 8 and 9: Isomers and continuity with the dominant clusters n=6, 7 and ≥11
Kim Jun, Becker Israela, Cheshnovsky Ori, Johnson Mark A.
Chem. Phys. Lett., Vol: 297, No: 1-2 , 1998
Evolution of electronic structure as a function of size in gallium phosphide semiconductor clusters
Taylor Travis R., Asmis Knut R., Xu Cangshan, Neumark Daniel M.
Chem. Phys. Lett., Vol: 297, No: 1-2 , 1998
Is NaI soluble in water clusters?
Gregoire G., Mons M., Dedonder-Lardeux C., Jouvet C.
Eur. Phys. J. D, Vol: 1, No: 1 , 1998
Diagnostics of mixed van der Waals clusters
Fort E., Pradere F., De Martino A., Vach H., Chatelet M.
Eur. Phys. J. D, Vol: 1, No: 1 , 1998
Monte-Carlo simulations of rotating clusters
Calvo F., Labastie P.
Eur. Phys. J. D, Vol: 3, No: 3 , 1998
Surface coverage studies of the Al[13] icosahedron by Li using density based molecular dynamics
Vichare A.M., Kanhere D.G.
Eur. Phys. J. D, Vol: 4, No: 1 , 1998
Photodissociation dynamics of Cl[2] in a xenon cluster
Mestdahg J.M., Berdah M., Auby N. et al.
Eur. Phys. J. D, Vol: 4, No: 3 , 1998
Can we rationalize the structure of small silicon-carbon clusters?
Bertolus M., Brenner V., Mille P.
Eur. Phys. J. D, Vol: 1, No: 2 , 1998
A flexible method for calculating vibrational spectra of clusters applied to methanol
Buck U., Siebers J.C.
Eur. Phys. J. D, Vol: 1, No: 2 , 1998
Cluster ion emission in the interaction of slow highly charged ions with surfaces
Schenkel T., Barnes A.V., Hamza A.V., Schneider D.H.
Eur. Phys. J. D, Vol: 1, No: 3 , 1998
Magnetic properties of a new spin cluster topology with high-spin ground state: the spin cluster [Mn[4]{II}Mn[3]{III}(teaH)[3])tea)[3]](ClO[4])[2]×3MeOH
Pilawa B., Kelemen M.T., Wanka S. et al.
Europhys. Lett. , Vol: 43, No: 1 , 1998
Ultrasonic, dielectric and fluoresence spectral studies of dimerization effects in dilute aqueous solutions of laser dye rhodamine B
Srinivasa Rao K., Prakash G.V., Murthy J. Sree Rama
Indian J. Pure and Appl. Phys., Vol: 36, No: 1 , 1998
A theoretical procedure for determining rovibrational eigenstates of van der Waals complexes
Xie D., Yan G.
Int. J. Quantum Chem. 1998. 69,, Vol: 66, No: 2 , 1998
Relativistic pseudopotential calculations on Xe[2], RnXe, and Rn[2]: The van der Waals properties of radon
Runeberg N., Pyykko P.
Int. J. Quantum Chem. 1998. 69,, Vol: 66, No: 2 , 1998
Theoretical investigation of LaC{n+}[3] (n=0, 1, 2) clusters by density functional theory
Wu Z.J., Meng Q.B., Zhang S.Y.
Int. J. Quantum Chem. 1998. 69,, Vol: 66, No: 4 , 1998
Torsional eigenvalues of the water trimer on several ab initio potential surfaces
Guiang Ch.S., Wyatt R.E.
Int. J. Quantum Chem. 1998. 69,, Vol: 68, No: 4 , 1998
Theoretical study of fullerene derivatives: C[40]H[4] and C[40]X[4] cluster molecules
Lu L.-H., Chen Ch., Sun K.-Ch.
Int. J. Quantum Chem. 1998. 69,, Vol: 68, No: 4 , 1998
Implementation of gradient-optimization algorithms and force constant computations in BSSE-free direct and conventional SCF approaches
Famulari A., Gianinetti E., Raimondi M. et al.
Int. J. Quantum Chem. 1998. 69,, Vol: 69, No: 2 , 1998
Numerical coupled Liouville approach: Quantum dynamics of linear molecular aggregates under intense electric fields
Nakano M., Yamaguchi K.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 1 , 1998
The van der Waals molecules of carbonyl sulfide with hydrogen chloride and boron trifluoride. An infrared study in cryosolution
van der Veken B.J., Sluyts E.J., Herrebout W.A.
J. Mol. Spectrosc. , Vol: 449, No: 2-3 , 1998
Vibrational spectra and relative stability of the van der Waals complexes formed between cis-2-butene, trans-2-butene, 2-methylpropene and HCl: A FTIR and density functional study
Herrebout W.A., van der Veken B.J.
J. Mol. Spectrosc. , Vol: 449, No: 2-3 , 1998
Molecular mechanics investigation of weak complexes: The case of CO:H[2]O
Langlet J., Caillet J., Allavena M.
J. Mol. Spectrosc. , Vol: 450, No: 1-3 , 1998
Effect of intermolecular =C-H...O interaction on the crystal structure and vibrational properties of 2,6-dimethyl-4-nitropyridine N-oxide
Hanuza J., Maczka M., Waskowska A., et al.
J. Mol. Spectrosc. , Vol: 450, No: 1-3 , 1998
AMI/CI study of a molecular rectifier
Pickholz M., dos Santos M.C.
J. Mol. Struct. Theochem, Vol: 432, No: 2 , 1998
An ab initio and density functional theory study of the trimethylgallium-hydrogen selenide adduct: (CH[3])[3]Ga:SeH[2]
Maung N.
J. Mol. Struct. Theochem, Vol: 432, No: 2 , 1998
Photolysis at 266 nm of nitrosylchloride-water complex. Identification of the HONO...HCl complex. Matrix isolation infrared spectroscopic and ab initio studies
Pieretti A., Sanna N., Hallou A., et al.
J. Mol. Struct. Theochem, Vol: 447, No: 3 , 1998
Matrix isolation infrared spectroscopy and DFT calculations of complexes between water and nitrogen
Coussan S., Loutellier A., Perchard J.P., Racine S., Bouteiller Y.
J. Mol. Struct. Theochem, Vol: 471, No: 1-3 , 1998
The structure of the boron trifluoride-sulfur dioxide complex
Peebles S.A., Sun L., Kuczkowski R.L., Nxumalo L.M., Ford T.A.
J. Mol. Struct. Theochem, Vol: 471, No: 1-3 , 1998
The NO dimer, {14}N and {15}N isotopomers isolated in nitrogen matrix: a near, mid and far infrared study
Krim L.
J. Mol. Struct. Theochem, Vol: 471, No: 1-3 , 1998
Effective bonding parameters for the prediction of electronic transition of CdS clusters
Okano K., Hayashi T.
Jpn. J. Appl. Phys., Part 1, Vol: 37, No: 2A , 1998
Stucture and binding of molecular clusters of trivalent metal halides in an ionic model
Akdeniz Z., Pastore G., Tosi M.P.
Nuovo cim. D, Vol: 20, No: 5 , 1998
Hole pairing and flux quantization in model Cu-O clusters
Cini M., Balzarotti A.
Nuovo cim. D, Vol: 20, No: 7-8 , 1998
Spectral signatures and metallization sequences of alkali-haide clusters
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Устойчивость кластеров воды на ионах гидрония, формирующихся в условиях радиоактивного облучения атмосферы
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Влияние способа координации лигандов на относительную стабильность линейных кластеров ртути
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Модель F`-центра для отрицательно заряженных металл-аммиачных кластеров
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Молекулярно-динамическое моделирование внутримолекулярной подвижности дендримеров
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Влияние размера клстера на энергетическую релаксацию, проявлющееся через спектры люминесценции кластеров аргона, криптона и ксенона
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Моделирование конфигурации необычных кластеров
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Кластерные анионы воды
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Atom and cluster bombardment of solids
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Исследование образования отрицательно-ионных и нейтральных кластеров при распылении карбида ионами цезия
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Редукция стоксовых потерь в одномерных молекулярных агрегатах
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Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Расчет спектроскопических характкристик димеров щелочных элементов на основе модельной теории возмущений
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Неоднородность спектра анизотропии люминесценции J-агрегатов с двумя молекулами в элементарной ячейке
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Оптика и спектроскопия, Vol: 84, No: 6 , 1998
Электронная структура LaMnO[3] и CaMnO[3]: анализ методом многократного рассеяния
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Спектроскопия КАРС высокого разрешения ассоциатов углекислого газа и кинетика образования димеров в свободно раширяющихся струях
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In vivo measurements of water in skin by near-infrared reflectance
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Designing linear hydrogen-bonded arrays by using substituted charge-transfer complexes. The crystal structure of the 1:1 adduct of indole-2-carboxylic acid with 3,5-dinitrobenzoic acid
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Molecular cocrystals of carboxylic acids. XXXII. The crystal structures of the adducts of 2-aminobenzothiazole with 3,5-dinitrobenzoic acid (adduct hydrate) and 3-aminobenzoic acid, and 2-amino-2-thiazoline wuth 2-aminobenzoic acid
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Compounds of copper(II) and nickel(II) with 6,8,8,13,15-hexamethyl-1,2,4,5,9,12-hexaazacyclopentadeca-5,15(1)-diene and some 3-substituted homologues
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Copper(II) compounds with amine imine ligands; structures of (2,4,6,9,11-pentamethyl-5.8-diazadodeca-4,8-diene-2,11-diamine)copper(II) perchlorate and (2,4-dimethyl-5,8,11-triazatridec-4-ene-2,13-diamine)copper(II) perchlorate
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Proton dynamics in interacting hydrogen bonds in the solid state: proton tunneling in the NHO hydrogen bonds of N,N`-di(2-hydroxy-1-naphthylmethylene)-p-phenylenediamine
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NQR studies of charge distribution in hydrogen bonded chloroacetates
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Proton transfer and hydrogen bonding with trasition metal atoms and hydride hydrogen by IR and NMR studies
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The proton potential function and dynamics in sodium hydrogen bis(4-nitriphenoxide) dihydrate
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X-ray diffraction, IR, UV and NMR studies on proton transfer equilibrating phenol-N-base systems
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A new view of the quantum dynamics for proton transfer along hydrogen bonds: Vibrational spectroscopy with neutrons
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Localization of hydrogen bond deuterons in proton sponges by dipolar solid state {15}N NMR spectroscopy
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NUclear magnetic resonance of hydrogen bonded clusters between F and (HF)[n]:Experiment and theory
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Diversity of excited state deaxtivation paths in heteroazaaromatics with multiple intermolecular hydrogen bonds
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Biphenols: Infrared absorption spectra and hydrogen bonded complexes
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Combined NMR spectroscopic and quantum mechanical investigation of a biologically relevant hydrogen bonded model system. I. NMR experimental results and estimation of transition state structures energies
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Approaching periodic systems by a self-consistent embedding of a finite cluster
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Does the methyl group form a hydrogen bond? Ab initio post-Hartree-Fock study on ethane-hydrogen cyanide complex
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Rotational spectrum of the trimethylphosphine-hydrogen fluoride complex
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Are non-linear C-H...O contacts hydrogen bonds or Van der Waals interactions? Establishing the limits between hydrogen bonds and Van der Waals intertactions
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A density functional study of the effect of orientation of hydrogen bond donation on the hyperfine couplings of benzosemiquinones: relevance to semiquinone-protein hydrogen bonding interactions in vivo
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Model study of H-bonded ROH...(NH[3])[5] clusters: a search for possible ground-state proton transfer species
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A tight-binding molecular dynamics study of Ni[m]Si[n] binary clusters
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Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes
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Photophysical induction of dual fluorescence of quercetin and related hydroxyflavones upon intermolecular H-bonding to solvent matrix
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Dielectric studies of hydrogen bonded binary systems: Ketone+nitrile
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Study of hydrogen bonding ability of organic molecules using electrostatic potential and electric field mapping: role of hybridization displacement charge
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Use of molecular analogs for the bases in DNA: Stability of molecular pairs in gas phase and aqueous media and possible role of hydrogen bonding
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Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM)
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Quantum chemical study of the interaction of nitrate anion with water
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Spectroscopic and structural evidence for the hydrogen bond nature of C C-H...C C contacts in ethynyl steroids
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Studies of intramolecular hydrogen bonds (IMHB): Crystal and molecular structure of 2-(2`-hydroxy-phenyl)imidazoles
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Intramolecular hydrogen bonding and tautomerism in Schiff bases. Pt I. Structure of 1,8-di[N-2-oxyphenyl-salicylidene]-3,6-dioxaoctane
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Hydrogen-bonded structure and NMR parameters of oxygen-17 labeled poly(L-alanine)s as studied by solid state oxygen-17 NMR spectroscopy
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Theoretical density functional and ab initio computational study of the tautomeric, vibrational and H-bond properties of 1,7-di-CH[3]-guanine: A comparison with FT-IR data from matrix isolation experiments
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X-ray structural investigation on diisopropyl phthalide-3-phosphonate
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The propargylammonium halide salts: Acetylenic hydrogen bond donors in a comperitive situation
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On anomalous H/D isotopic effects for ν[X-H] and ν[X-D] band integral intensities in IR spectra of cyclic hydrogen-bonded dimeric systems
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Molecular structure of 2-chloro-2`-deoxyadenosine an agent used in therapy for multiple sclerosis and its unusual crystal packing mode
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Studies of hydrogen-bonded complexes of 4-methoxybenzonitrile in ground and lowest triplet states by IR, phosphorescence, and {15}N NMR spectra
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Formation of hydrogen-bonded chains between strong N-base and N-H acids -a FTIR study
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NH stretching bands of the hydrogen-bonded C[6]H[5]NH[3]...N(C[2]H[5])[3] cluster
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Structure, conformation and hydrogen bonding of some pyridiniumpropionate complexes
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The rotational spectrum of the pyridine-hydrogen fluoride complex
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The importance of cooperativity for the properties of liquid water
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Influence of solvent-solute H-bonds of p-nitroanilines on the hyper Rayleigh scattering in colutions. Preferential environment for non-linear optically active molecules in binary solvent mixtures
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Hydrogen bonding in ethyl carbamate studied by IR spectroscopy
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FT-IR study of the proton polarizability of hydrogen bonds and of the hydrogen-bonded systems in a di-Mannich base of 5,5`-dimethoxy-2,2`-biphenol
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The role of lysine-41 in RNase A catalysis. A quantum chemical study on the active site-ligand complex
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The structure and nonlinear optical properties of 3-n-propylamide-4-(4-hexyloxyphenylethynel)-nitrobenzene
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Crystal structures of [(CH[3])[2]NH[2]][3]InBr[6] and [4-ClC[5]H[4]NH][2]InBr[5]
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A comparative study on the hydrogen bonding ability of amide and thioamide using near IR spectroscopy
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Prediction of crystal structures of organic molecules
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The fungicidal activity of β-keto sulfones. Molecular conformation of α-phenylhydrzono-β-ketosulfones as determined by an X-ray analysis
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Infrared spectra and structure of hydrogen bonds in N`-substituted isonicotinic hydrzides formed by crystallization from solution and via solid phase transformations
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Solution and solid-state studies on the molecular conformation of mono- and disubstituted pyridine amidoesters: the role of characteristic C-H...O and N-H...O interactions
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Chiral recognition in salts of trans-1,2-diaminocyclohexane and optically active tartaric acids: crystal structure of 1:s salt of (S,S)-diaminocyclohexane with (R,R)-tartaric acid
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Pyranose sulfamates: conformation and hydrogen bonding
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Multiple scattering approach to Pd L[3]-edge X-ray absorption near edge structure spectra for small Pd clusters with hydrogen adsorption and absorption
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Jpn. J. Appl. Phys., Part 1, Vol: 37, No: 7 , 1998
The Pauli principle and the vibrational dynamics of protons in solids
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Physica D, Vol: 113, No: 2-4 , 1998
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Physica D, Vol: 113, No: 2-4 , 1998
Infrared study of the hydrogen bond complexes involving 2,3-bis-(2-pyridyl)-pyzazine and proton donors. Comparison with monofuncyional heterocyclic N-bases
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Synthesis, redetermination and molecular conformation analysis of the structure of 2,2{`}-diaminodiphenyl disulfide
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Химия и структура дитерпеновых соединений кауренового ряда. I. Стевиол, изостевиол и семикарбазон изостевиола
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Влияние природы ацидолиганда на геометрическую структуру комплексов цинка(II) с 2-амино-1,3,4-тиадиазолом
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Исследование молекулярной структуры DL-серина методом низкотемпературной ИК спектроскопии
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Водородные связи в амидах алкилфенилгликолевых кислот по данным ПМР- и ИК-спектроскопии
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Модифицированный потенциал Леннард-Джонса-Роулинсона-Борна-Майера для моделирования структуры молекул
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Ж. физ. химии, Vol: 72, No: 4 , 1998
Эффект аномально высокой неаддитивности распыления металла в виде многоатомных кластерных ионов при бомбардировке молекулярными частицами
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Изв. РАН. Сер. физ., Vol: 62, No: 4 , 1998
Модель функции дипольного момента комплекса с водородной связью
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Оптика и спектроскопия, Vol: 84, No: 2 , 1998
Effect of the shape of simulation box on the Van der Waals loop of a Lennard-Jones fluid
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Chem. Phys. Lett., Vol: 282, No: 2 , 1998
Vibrational energy redistribution of ethanol oligomers and dissociation of hydrogen bonds after ultrafast infrared excitation
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Chem. Phys. Lett., Vol: 283, No: 1-2 , 1998
Potential energy surface of hydrogen abstraction by an H atom on the monohydride Si(100) surface
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Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
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Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
Potential energy surface of weakly bonded intermolecular compexes: does one need counterpoise corrections for a proper representation? A numerical test using near complete basis sets
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Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
A rigorous treatment of reactive scattering on a single adiabatic potential energy surface
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Chem. Phys. Lett., Vol: 285, No: 5-6 , 1998
The hydration shell structure of Li{+} investigated by Born-Oppenheimer ab initio QM/MM dynamics
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Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
A study of the low-lying states of CaAr{+} and CaKr{+}
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Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Photocyclization paths of butadiene. An ab initio MO study
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Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
Ab initio calculations of potential energy surface and rate constants for ethylene photodissociation at 193 and 157 nm
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Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
A new ab initio based model potential for methane
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Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
A density functional test on the interaction of H[2] with Pt
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Chem. Phys. Lett., Vol: 287, No: 5-6 , 1998
Potential energy surfaces for the electronic dissociative recombination of HCNH{+}: astrophysical implications on the HCN/HNC abundance ratio
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Chem. Phys. Lett., Vol: 288, No: 1 , 1998
A direct dynamics study of the F + C[2]H[4] → C[2]H[3]F + H product energy distributions
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Chem. Phys. Lett., Vol: 288, No: 5-6 , 1998
Chemical bonds between noble metals and noble gases
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Chem. Phys. Lett., Vol: 288, No: 5-6 , 1998
Ab initio potential energy surfaces for the I({2}P[3/2])+O[2](a {1}Δ)I({2}P[1/2])+O[2](X {3}Σ[g]{-}) energy transfer process
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Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
Semiclassical treatment of the photofragmentation of azomethane
Cattaneo Paola, Persico Maurizio
Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
Metastable hydrogen atom scattering by crossed molecular beams: Total cross-sections for H(2s)-Kr, O[2] and Cl[2] at thermal energies
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Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
Multipole approximation of distant pair energies in local MP2 calculations
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Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
Direct evaluation of the Pauli repulsion energy using `classical` wavefunctions in hybrid quantum/classical potential energy surfaces
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Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
On the influence of rare gas atom-chlorine ion potentials on the ground state Rg-C[l2] interactions
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Chem. Phys. Lett., Vol: 292, No: 1-2 , 1998
Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment
Roeselova Martina, Jacoby Gal, Kaldor Uzi, Jungwirth Pavel
Chem. Phys. Lett., Vol: 293, No: 3-4 , 1998
Semiclassical treatment of resonances in the collinear O + HO exchange reaction
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Chem. Phys. Lett., Vol: 293, No: 5-6 , 1998
Formation of molecular iodine in high-energy four-center CH[3]I+CH[3]I collisions
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Chem. Phys. Lett., Vol: 294, No: 1-3 , 1998
Electronic structure of Ne-H-Cl and Ne-Cl-H using the G1, G2 and MP4 methods
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Chem. Phys. Lett., Vol: 295, No: 4 , 1998
An ab initio study on the reaction NH[2]+CH[4]→ NH[3]+CH[3]
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Chem. Phys. Lett., Vol: 296, No: 1-2 , 1998
Combined AM1/MM3 computations on organic systems: the Diels-Alder reaction as a test case
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Chem. Phys. Lett., Vol: 296, No: 3-4 , 1998
A Gay-Berne potential for dissimilar biaxial particles
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Some difficulties in computing BSSE-corrected potential surfaces of chemical reactions
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Selective rotational energy transfer from individual Λ-doublet levels of highly rotationally excited CN(A{2}Π)
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Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. The O({1}D)+H[2] system
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Eur. Phys. J. D, Vol: 4, No: 2 , 1998
A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems
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Prospects for a van der Waals density functional
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Analytical expressions for atom-fullerene, fullerene-fullerene and fullerene-graphite-surface interaction energies using the surface continuum approximation with an atom-atom van der Waals Buckingham potential
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J. chim. phys. et phys.-chim. biol, Vol: 95, No: 3 , 1998
Reaction pathways for proton exchange between protonated formamide and water
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Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM 1 calculations
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Structure and property study of the O[2] + O[2]{-} electron transfer system
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A simulated annealing based technique for locating first-order saddle points on multidimensional surfaces and constructing reaction paths: several model studies
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Analytical potential energy function for the Van der Waals molecule He[2]Ne{+}
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Internal hydrogen bonding in gaseous 3-aminoacrolein: An electron-diffraction investigation augmented by ab initio calculations of its molecular structure and conformational composition
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J. Mol. Struct. Theochem, Vol: 445, No: 1-3 , 1998
Hydrogen bonding in two isomorphous bis-quanidinium salts: Tetrachlorozincate(II) and tetrabromozincate(II)
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Study on self-assembling molecular complexes through hydrogen bonding
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The van der Waals potential in the presence of weak screening
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J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 17 , 1998
Direct determination of the interaction potentials for SF[6]-Ar, SF[6]-Kr and SF[6]-Xe from the extended law of corresponding states
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J. Phys. Soc. Jpn., Vol: 67, No: 9 , 1998
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 57, No: 5 , 1998
1,2-Диацил-1-арилгидразины. II. Молекулярная и кристаллическая структура 1,2-дибезоил-1-фенил- и 1-салицилоил-1-(4-нитрофенил)-2-ацетилгидразинов
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Ж. общ. химии, Vol: 68, No: 12 , 1998
Расчет двухатомных ван-дер-ваальсовых молекул и ионов: атом инертного газа - ион инертного газа типа галогена в основном состоянии
Глушков А.В., Ефимов В.А., Гонченко Е.Д., Амбросов С.В., Полищук В.Н., Шпинарева И.М.
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Аналитические потенциальные поверхности и диабатические матричные элементы взаимодействия электронных состояний системы атом инертного газа-молекула галогена
Бучаченко А.А., Степанов Н.Ф.
Ж. физ. химии, Vol: 72, No: 1 , 1998
Проявление особенностей потенциальных поверхностей в компьютерном эксперименте
Кесслер Ю.М., Петренко В.Е., Дубова М.Л., Киселев М.Г.
Ж. физ. химии, Vol: 72, No: 4 , 1998
О некоторых особенностях Ван-дер-Ваальсова взаимодействия атомов
Бацанов С.С.
Ж. физ. химии, Vol: 72, No: 6 , 1998
Запирание системы в заданной области притяжения на потенциальной поверхности
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Изв. вузов. Физ., Vol: 62, No: 6 , 1998
Поверхностная энергия аргоноподобных кластеров
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Изв. вузов. Физ., Vol: 62, No: 6 , 1998
Реакции диссоциативного переноса электрона
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Теор. и эксперим. химия, Vol: 34, No: 2 , 1998
Координата реакции рекомбинации гидроксильных радикалов
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Теор. и эксперим. химия, Vol: 34, No: 2 , 1998
Взаимодействие возбужденных атомов ртути с атомами инертных газов и молекулой водорода
Девдариани А.З., Загребин А.Л., Леднев М.Г.
Хим. физ., Vol: 17, No: 6 , 1998
Процесс l-перемешивания с участием ридберговских атомов и молекул
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Хим. физ., Vol: 17, No: 6 , 1998
Синтез кластеров Fe[2](CO)[6](μ-XCH[2]CH=CH[2])(μ[3]-X)Fe(CO)[2]Cp (X=Se,S;Cp=ν{5}-C[5]H[5])
Конченко С.Н., Максаков В.А., Филиппов И.Ю., Варнек В.А.
Изв. РАН. Сер. хим., Vol: 1997, No: 7 , published: 01 January 1997
Fe{IV}[2](μ-O)[2]-кластер и мостиковая активизация O[2] в активном центре метанмонооксигеназы
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Изв. РАН. Сер. хим., Vol: 1997, No: 9 , published: 01 January 1997
Синтез и строение комплекса Pd{II} с 3,3-динитропропиламином
Федоров Б.С., Головина Н.И., Струков Г.В., Кедров В.В., Аракчеева В.В., Трофимова Р.Ф., Шилов Г.В., Атовмян Л.О.
Изв. РАН. Сер. хим., Vol: 1997, No: 9 , published: 01 January 1997
Свойства сетки водородных связей воды
Бушуев Ю.Г.
Изв. РАН. Сер. хим., Vol: 1997, No: 5 , published: 01 January 1997
К вопросу о температурном изменении интенсивности непрерывного поглощения в спектрах комплексов с симметричной H-связью
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Изв. РАН. Сер. хим., Vol: 1997, No: 8 , published: 01 January 1997
On the calculation of derivatives for Coulomb-type interaction energies and general anisotropic pair potentials
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Chem. Phys. Lett., Vol: 268, No: 5-6 , 1997
Iron-sulfur clusters: Fascinating magnetic structures at the heart of ubiquitous proteins
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C. R. Acad. Sci. Ser. 2, Vol: 524, No: 2 , 1997
Theoretical study of the isomerization of TaC{+}[n](n = 7-13) cations
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Chem. Phys. Lett., Vol: 265, No: 3-5 , 1997
Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential
Akhmatskaya E.V., Cooper M.D., Burton N.A., Masters A.J., Hiller I.H.
Chem. Phys. Lett., Vol: 267, No: 1-2 , 1997
N[2] adsorption around small Ni[n] (n=2-4) clusters
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Chem. Phys. Lett., Vol: 267, No: 3-4 , 1997
Electron transfer processes in binary van der Waals clusters via the N{-}[2]({2}Π[g]) resonance
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Single- and double-layer coupling of Schrodinger and Poisson-Boltzmann equations
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C[240]-The most chemically inert fullerene?
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Chem. Phys. Lett., Vol: 272, No: 1-2 , 1997
Norbornane-type water heptamer
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Chem. Phys. Lett., Vol: 272, No: 1-2 , 1997
Structures and formation mechanism of potassium cyanide clusters
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Chem. Phys. Lett., Vol: 274, No: 1-3 , 1997
Pt{I}-Pt{I} bond energy in dinuclear Pt{I} complexes. A theoretical study
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Silicon-carbon mixed clusters
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Semiempirical quantum chemical calculation of the energy of interaction of solute molecule with solvent
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Indian J. Pure and Appl. Phys., Vol: 35, No: 8 , 1997
Phases and phase changes in clusters of tert-butyl thiol
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Critical probabilities for diversity and number of clusters in randomly occupied square lattices
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J. Phys. A, Vol: 30, No: 8 , 1997
Soluble three-dimensional polysilane with organosilicon nanocluster structure
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Jpn. J. Appl. Phys., Part 1, Vol: 36, No: 9A-9B , 1997
One-electron approach and the theory of the self-consistent cluster-embedding calculation method (Physics Letters A 226 (1997) 223)
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Constrained Hamiltonian approach to the phase space of the coupled cluster method
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Monte Carlo growth method: Application to molecular clusters
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Самосборка регулярных кластеров при ассоциации молекул внутримолекулярно сверхсшитого полистирола
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Докл. РАН, Vol: 352, No: 4 , 1997
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Ж. прикл. спектроскопии, Vol: 63, No: 5 , 1997
Модель виртуальных цепей для описания малых газоподобных кластеров
Жуховицкий Д.И.
Изв. РАН. Сер. физ., Vol: 61, No: 9 , 1997
Время жизни биполяронных состояний в водном кластере
Лахно В.Д.
Изв. РАН. Сер. физ., Vol: 61, No: 9 , 1997
Оптимизированная модель "желе" для кластеров с экранированным кулоновским взаимодействием
Иванов В.К., Ипатов А.Н.
Изв. РАН. Сер. физ., Vol: 61, No: 9 , 1997
Модельное представление растворов электролитов, основанное на масс-спектрах ионных кластеров, испаренных из растворов в вакуум под действием сильного электрического поля
Золотой Н.Б., Карпов Г.В.
Изв. РАН. Сер. физ., Vol: 61, No: 9 , 1997
Поляронные состояния в незаряженных молекулярных кластерах
Балабаев Н.К., Лахно В.Д., Панкратов А.Н., Устинин М.Н.
Изв. РАН. Сер. физ., Vol: 61, No: 9 , 1997
Cooperative redox regulation of [4Fe-4S] ferredoxin model arenethiolate complexes by NH...S hydrogen bonds and an aromatic C-H...S interaction
Ueno T., Inohara M., Ueama N., Nakamura A.
Bull. Chem. Soc. Jpn., Vol: 70, No: 5 , 1997
On the lack of hydrogen bonds in the crystal structure of alloxan
Coombes D.S., Nagi G.K., Price S.L.
Chem. Phys. Lett., Vol: 265, No: 3-5 , 1997
On the adiabatic separation of the vibrational variables of a hydrogen-bonded AHA fragment with a symmetric double-well potential
Vener M.V., Sokolov N.D.
Chem. Phys. Lett., Vol: 266, No: 1-2 , 1997
MP2 and CCSD(T) study on hydrogen bonding aromatic stacking and nonaromatic stacking
Sponer J., Hobza P.
Chem. Phys. Lett., Vol: 267, No: 3-4 , 1997
Modelling trapping sites of (HF)[2] in argon clusters
Grigorenko B.L., Nemukhin A.V.
Chem. Phys. Lett., Vol: 270, No: 1-2 , 1997
Protonation effects on the chromophore of gree fluorescent protein. Quantum chemical study of the absorption spectrum
Voityuk A.A., Michel-Beyerle M.-E., Rosch N.
Chem. Phys. Lett., Vol: 272, No: 3-4 , 1997
Proton transfer and correlations between the C-O, O-H, N-H and O ... N bond lengths in amine phenolates
Majerz I., Malarski Z., Sobczyk L.
Chem. Phys. Lett., Vol: 274, No: 4 , 1997
On the hydrogen bonding abilities of phenols and anisoles
Nobeli I., Yeoh S.L., Price S.L., Taylor R.
Chem. Phys. Lett., Vol: 280, No: 3-4 , 1997
Hydrogen bonding, neutron diffraction and biomolecular structure and function
Ramanadham M., Sequeira A., Chidambaram R.
Indian J. Pure and Appl. Phys., Vol: 35, No: 11 , 1997
Correlation effects in the proton transfer of the [FHF]{-} system
Chojnacki H.
J. Mol. Struct. Theochem, Vol: 404, No: 1-2 , 1997
Hydrogen bonding. 66. Further studies of the fluoride ion assisted dissolution of 1-methyl-1-4,5-dicarboxyimidazole: Absence of cation participation and stoichiometric considerations
Harmon K.M., LaFave N.J.
J. Mol. Struct. Theochem, Vol: 404, No: 3 , 1997
N-H...π hydrogen bonding: FTIR study of N-butylpropionamides-aromatic donor systems
Nikolic A., Petrovic S., Antonovic D., Gobor L.
J. Mol. Struct. Theochem, Vol: 408-4, No: , 1997
Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases
Maes G., Smets J., Adamowicz L., McCarthy W., Van Bael M.K., Houben L., Schoone K.
J. Mol. Struct. Theochem, Vol: 410-4, No: , 1997
Relationship between electron difference-density distribution, planarity of the >N-O groups and intermolecular hydrogen bond systems in crystals of stable nitroxide radicals
Ciunik Z.
J. Mol. Struct. Theochem, Vol: 412, No: 1-2 , 1997
Solid-state structure of NH-pyrazoliun hydrochlorides and hydrobromides by X-ray crystallography and {13}CCPMAS NMR
Foces-Foces C., Infantes L., Claramunt R.M., Lopez C., Jagerovic N., Elguero J.
J. Mol. Struct. Theochem, Vol: 415, No: 1-2 , 1997
Ground and excited state proton transfer in intramolecularly hydrogen bonded aromatic α-hydroxy azo, aldehydes and their derivatives
Ledesma G.N., Ilbanez G.A., Escandar G.M., Olivieri A.C.
J. Mol. Struct. Theochem, Vol: 415, No: 1-2 , 1997
Proton transfer complexes between phenols or tetrazole and 1,8-bis-(dimethylamino)naphthalene. Non-ergodicity of the equilibria
Huyskens P., Platteborze K., Zeegers-Huyskens Th.
J. Mol. Struct. Theochem, Vol: 436-4, No: , 1997
Intramolecular C-H...N hydrogen bond interactions in 1-(2-hydroxy-iminopyranosyl)pyrazoles. Results of crystallographic and semiempirical studies
Ciunik Z.
J. Mol. Struct. Theochem, Vol: 436-4, No: , 1997
The strong aromatic hydrogen bonding in crystalline propargylammonium tetraphenylborate
Steiner Th., Schreurs A.M.M., Kanters J.A., Kroon J., van der Maas J., Lutz B.
J. Mol. Struct. Theochem, Vol: 436-4, No: , 1997
Design considerations for patterned wafer bonding
Cha G., Lee B.H., Lee K.W., Bae G.J., Kim W.D., Lee J.H., Kim Il.K., Park K.C., Lee S.I., Koh Y.B.
Jpn. J. Appl. Phys., Part 1, Vol: 36, No: 3B , 1997
Простой потенциал водородной связи в атом-атомном приближении
Габдракипов В.З., Рубанюк Н.Н.
Ж. общ. химии, Vol: 67, No: 6 , 1997
Модельный потенциал связи атомарного водорода в гидриде палладия
Бочкарев А.В., Князев Д.А., Андреев Б.М., Магомедбеков Э.П.
Ж. физ. химии, Vol: 71, No: 8 , 1997
Енергетика мiжмолекулярных водневих зв`язкiв у кристалах та спiвкристалiзатах основ ДНКж дослiдження методом спектральноi калориметриii
Говорун Д.М., Мiщук Я.Р.
Укр. фiз. ж., Vol: 42, No: 8 , 1997
Внешнесферная водородная связь и ее влияние на структурные и энергетические характеристики аквакомплексов уранилнитрата
Зажогин А.П., Зажогин А.А., Серафимович А.И.
Хим. физ., Vol: 16, No: 11 , 1997
Potential energy surfaces for unsatureted hydrocarbons fron crossed molecular beams
Stevenson K.P., Close J.D., Muino P.L., Watts R.O.
Austral. J. Phys., Vol: 50, No: 3 , 1997
Potential energy surfaces for CH bond cleavage reactions
Harding L.
Ber. Bunsen- Ges. phys. Chem, Vol: 101, No: 3 , 1997
Direct calculation of CH[4]-He interaction potential from the extended principle of corresponding states
Hadi Ghatee M., Mehdi Papari M., Boushehri A.
Bull. Chem. Soc. Jpn., Vol: 70, No: 11 , 1997
Ab initio computational study of the interaction of Cl atoms with HI, CH[3]I and CH[3]OCH[2]I
Lazarou Y.G., kambanis K.G., Papagiannakopoulos P.
Chem. Phys. Lett., Vol: 271, No: 4-6 , 1997
Ab initio molecular dynamics around a conical intersection: Li(2p)+H[2]
Martinez T.J.
Chem. Phys. Lett., Vol: 272, No: 3-4 , 1997
A quantum chemical analysis of the intermolecular interactions between the molecules of the typically aprotic, dipolar acetone
Turi L.
Chem. Phys. Lett., Vol: 275, No: 1-2 , 1997
An ab initio study of the intermolecular potential surfaces of He-CH[4] and Ne-CH[4]
Gao D., Chen L., Li Z., Tao F.-M., Pan Y.-K.
Chem. Phys. Lett., Vol: 277, No: 5-6 , 1997
The N[2]-N[2] potential energy surface
Stallcop J.R., Partridge H.
Chem. Phys. Lett., Vol: 281, No: 1-3 , 1997
Dressed zero-point field correlations and the non-additive three-body van der Waals potential
Cirone M., Passante R.
J. Phys. B: At. Mol. Opt. Phys., Vol: 30, No: 23 , 1997
К проблеме корректности межмолекулярных потенциалов в компьютерных исследованиях конденсированной фазы
Шевкунов С.В.
Докл. РАН, Vol: 356, No: 5 , 1997
Дисперсионное взаимодействие сопряженных молекул: одноэлектронные и многоэлектронные модели
Лузанов А.В., Иванов В.В.
Ж. структур. химии, Vol: 38, No: 6 , 1997
Self-expansion and compression of charged clusters of stabilized jellium
Vieira Armando, Fiolhais Carlos, Brajczewska Marta, Perdew John P.
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1996, No: 30 , published: 01 January 1996
Исследование структуры кластеров этана методом Монте-Карло
Вишняков А.М.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 1996, No: 1 , published: 01 January 1996
Молекулярные характеристики водорастворимых фуллереновых производных аминокислот и пептидов
Тимофеева Г.И., Романова В.С., Лопанова Л.А.
Изв. РАН. Сер. хим., Vol: 1996, No: 4 , published: 01 January 1996
Межмолекулярные взаимодействия тетраанионов макроциклического тетрарезорцинола в растворах H[2]O-DMF
Мустафина А.Р., Галимов Р.Р., Ермолаева Л.В., Сарварова Н.Н., Бурилов А.Р., Резник В.С.
Изв. РАН. Сер. хим., Vol: 1996, No: 5 , published: 01 January 1996
Новые представления о механизме водородного обмена между органическими молекулами и сильнокислотными центрами
Борисов Ю.А., Золотарев Ю.А., Ласкателев Е.В. и др.
Изв. РАН. Сер. хим., Vol: 1996, No: 7 , published: 01 January 1996
Сопоставление проявлений внутри- и межмолекулярных водородных связей C-H...X (X=O, N) в спектрах ЯМР {1}H и {13}C
Афонин А.В.
Изв. РАН. Сер. хим., Vol: 1996, No: 5 , published: 01 January 1996
Anisotropic and isotropic triple-dipole dispersion energy coefficients for all three-body interactions involving He, Ne, Ar, Kr, Xe, H[2], N[2], and CO
McDowell S.A.C., Kumar A., Meath W.J.
Can. J. Chem, Vol: 74, No: 6 , 1996
Прогнозирование энтальпий испарения и сольватации органических соединений на основе топологического индекса {1}χ{S}
Антипин И.С., Коновалов А.И.
Ж. общ. химии, Vol: 66, No: 3 , 1996
Biological activity of water-soluble fullerenes. Structural dependence of DNA cleavage, cytotoxicity, and enzyme inhibitory activities including HIV-protease inhibition
Nakamura Eiichi, Tokuyama Hidetoshi, Yamago Shigeru, Shiraki Takashi, Sugiura Yukio
Bull. Chem. Soc. Jpn., Vol: 69, No: 8 , 1996
Symmetry breaking and effective motional averaging in double triangular clusters with exchange and electron transfer effects
Gatteschi Dante, Tsukerblat Boris S.
Chem. Phys., Vol: 202, No: 1 , 1996
EPR studies of the excited triplet states of C[60]O and C[60]C[2]H[4]N(CH[3]) fullerene derivatives and C[70] in toluene and polymethylmethacrylate glasses and as films
Agostini G., Corvaja C., Pasimeni L.
Chem. Phys., Vol: 202, No: 2-3 , 1996
Intracluster ion-molecule reactions induced by the synchrotron radiation in allyl bromide-ammonia cluster
Dedonder-Lardeux C., Jouvet C., Martrenchard-Barra S., Solgadi D., Talbot F., Verloet M., Dimicoli I., Rachard-Viard M.
Chem. Phys., Vol: 212, No: 2-3 , 1996
Internal structure and stability of carbon nanocluster: Arc discharge preparation versus CO disproportionation
Jiao J., Seraphin S.
Chem. Phys. Lett., Vol: 249, No: 1-2 , 1996
Experimental detection of stacking faults in rare gas clusters
Kovalenko S.I., Slonyshkin D.D., Verkhovtseva E.T., Eremenko V.V.
Chem. Phys. Lett., Vol: 250, No: 3-4 , 1996
Solvation of metal atoms in quantum clusters: structural and vibrational properties of Hg(H[2])[12]) and Mg(H[2])[12]
Broude Sharon, Gerber Benny R.
Chem. Phys. Lett., Vol: 258, No: 3-4 , 1996
Theoretical study of water clusters: nonamers
Jensen J.O., Krishnan P.N., Burke L.A.
Chem. Phys. Lett., Vol: 260, No: 3-4 , 1996
Chemical deposition of silver nanoclusters on self-assembled organic monolayers. A strategy to contact individual molecules
Grummt U.-W., Geissler M., Schmitz-Huebsch Th.
Chem. Phys. Lett., Vol: 263, No: 3-4 , 1996
A study of coronene-coronene association using atom-atom pair potentials
Rubio M., Orti E., Sanchez-Marin J.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 4 , 1996
Quantum chemical study of self-organized water fractals
Andreev Ye.A., Repyakh I.V.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 4 , 1996
Heterogeneously catalyzed hydrolysis of chlorine nitrate: Fourier-transform ion cyclotron resonance investigations of stratospheric chemistry
Schindler Thomas, Berg Christian, Niedner-Schatteburg Gereon, Bondybey Vladimir E.
J. Chem. Phys., Vol: 104, No: 11 , 1996
Microshock wave propagation in molecular clusters
Schek Israel, Jortner Joshua
J. Chem. Phys., Vol: 104, No: 11 , 1996
Homogeneous nucleation rates for n-pentanol in argon: Determination of the critical cluster size
Hruby J., Viisanen Y., Strey R.
J. Chem. Phys., Vol: 104, No: 13 , 1996
Theoretical study of gas-phase Na[n]Pb clusters and implications for liquid Na-Pb alloys
Chang J., Stott M.J., Alonso J.A.
J. Chem. Phys., Vol: 104, No: 20 , 1996
Direct measurement of the size of the helium dimer
Luo F., Giese C.F., Gentry W.R.
J. Chem. Phys., Vol: 104, No: 3 , 1996
Na[x]Au and Cs[x]Au bimetal clusters: Finite size analogs of sodium-gold and cesium-gold compounds
Helz U., Yeretzian Ch.
J. Chem. Phys., Vol: 105, No: 13 , 1996
vander Waals clusters in the ultraquantum limit: A Monte Carlo study
Meierovich M., Mushinski A., Nughtingale M.P.
J. Chem. Phys., Vol: 105, No: 15 , 1996
Tunneling dynamics in water tetramer and pentamer
Gregory J.K., Clary D.C.
J. Chem. Phys., Vol: 105, No: 16 , 1996
A density-functional study of the intermolecular interactions of benzene
Meijer E.J., Sprik M.
J. Chem. Phys., Vol: 105, No: 19 , 1996
The mobilities of NO{+}(CH[3]CN)[n] cluster ions (N=0-3) driffing in helium and in helium-acetonitrile mixtures
de Gouw J.A., Ning Ding L., Krishnamurthy M., Lee H.S., Anthony E.B., Bierbaum V.M., Leone S.R.
J. Chem. Phys., Vol: 105, No: 23 , 1996
Thermal conductivity of gas mixtures
Singh K., Dham A.K., Gupta S.C.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 5 , 1996
Ab initio investigations on Sb[4] analogous Zintl clusters
Hagelberg F., Srinivas S., Sahoo N., Das T.P., Weil K.G.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 53, No: 1 , 1996
Study of intracluster atomic mobility in ultrafine clusters of γ-ferric oxide by Mossbauer spectroscopy and thermodynamical analysis
Suzdalev I.P., Buravtsev V.N., Imshennik V.K., et al.
Z. Phys. D, Vol: 36, No: 2 , 1996
A molecular dynamics study of small water clusters comparing two flexible models for water
Guvenc Z.B., Anderson M.A.
Z. Phys. D, Vol: 36, No: 2 , 1996
Magnetic properties of ultrafine ferrihydrite clusters studied by Mossbauer spectroscopy and by thermodynamical analysis
Suzdalev I.P., Buravtsev V.N., Imshennik V.K., et al.
Z. Phys. D, Vol: 37, No: 1 , 1996
Effect of cluster size on the chemical ordering in nanometer-sized Au-75at%Cu alloy clusters
Yasuda H., Mori H.
Z. Phys. D, Vol: 37, No: 2 , 1996
Метод атом-атомных корреляционных функций для исследования линейных структур в растворе
Тихонов Д.А., Саркисов Г.Н.
Ж. физ. химии, Vol: 70, No: 11 , 1996
О плотности вероятности распределения ближайших соседних молекул
Лаврик Н.Л., Волошин В.П.
Ж. физ. химии, Vol: 70, No: 6 , 1996
Кластеры в растворах фуллеренов
Безмельницын В.Н., Елецкий А.В., Окунь М.В., Степанов Е.В.
Изв. РАН. Сер. физ., Vol: 60, No: 9 , 1996
Биполяронные состояния электронов в кластерах
Лахно В.Д.
Изв. РАН. Сер. физ., Vol: 60, No: 9 , 1996
Структура и динамика кластеров воды. Численное моделирование
Маленков Г.Г., Тытик Д.Л.
Изв. РАН. Сер. физ., Vol: 60, No: 9 , 1996
Аппроксимация решений нелинейной краевой задачи о поляроне в кластере
Устинин М.Н.
Изв. РАН. Сер. физ., Vol: 60, No: 9 , 1996
The effect of hydrogen bonding on protonation energies and ion pair formation
Fulscer M.P., Mehler E.L.
Chem. Phys., Vol: 204, No: 2-3 , 1996
Cooperative polarisation in ice I[h] and the unusual strength of the hydrogen bond
Heggie M.I., Latham C.D., Maynard S.C.P., Jones R.
Chem. Phys. Lett., Vol: 249, No: 5-6 , 1996
On the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H[2]O...HF, (H[2]o0[2], (HF)[2] and CH[4]...H[2]O
Novoa Juan J., Planas Marc, Rovira M. Carme
Chem. Phys. Lett., Vol: 251, No: 1-2 , 1996
Excited state hydrogen bonding of the 2-naphthol-triethylamine system in 1,4-dioxane (Chem. Phys. Letters 237 (1995) 356)
Bisht P.B., Joshi G.C., Tripathi H.B.
Chem. Phys. Lett., Vol: 251, No: 5-6 , 1996
An accurate ab initio potential energy surface of He-H[2]O
Tao F.-M., Li Z., Pan Y.-K.
Chem. Phys. Lett., Vol: 255, No: 1-3 , 1996
Thermodynamic characteristics for the formation of H-bonded DNA base pairs
Hobza P., Sponer J.
Chem. Phys. Lett., Vol: 261, No: 3 , 1996
Evidence that Ala M260 is hydrogen-bonded to the reduced primary acceptor quinone Q{-}[A] in reaction centers of Rb sphaeroides
Spoyalov A.P., Hulsebosch R.J., Shochat S., Gast P., Hoff A.J.
Chem. Phys. Lett., Vol: 263, No: 5 , 1996
Ab initio study of the effect of CH...O hydrogen bonding on the exo/endo stereoselectivity of diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide
Suarez D., Lopez R., Gonzalez J. et al.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 3 , 1996
Termocular proton transfer reactios assisted by ionic hydrogen bond formation: Reactions of aromatic cations with polar molecules
Daly G.M., Meot-Ner M., Pithawalla Y.B., El-Shall M.S.
J. Chem. Phys., Vol: 104, No: 20 , 1996
Density functional study of strong hydrogen-bonded systems: The hydrogen diformiate complex
Sule P., Nagy A.
J. Chem. Phys., Vol: 104, No: 21 , 1996
The correlation between hydrogen bond tunneling dynamics and the structure of benzoic acid dimers
Brougham D.F., horsewill A.J., Ikram A., Ibberson R.M., McDonald P.J., Pinter-Krainer M.
J. Chem. Phys., Vol: 105, No: 3 , 1996
Hydrogen bonds, water rotation and proton mobility
Agmon N.
J. chim. phys. et phys.-chim. biol, Vol: 93, No: 10 , 1996
Characterization of OH-stretching vibration in HOD based on the fluctuation model of hydrogen bonds and derived structural data
Palamarev H., Georgiev G.
J. Mol. Spectrosc. , Vol: 378, No: 3 , 1996
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J. Mol. Struct. Theochem, Vol: 381, No: 1-3 , 1996
Collective coordinate treatment of discreteness effects in hydrogen bonded chains
Cretegny Thierry, Peyrard Michel
Phys. Lett. A, Vol: 210, No: 4-5 , 1996
Расчет позиций атомов водорода и геометрические критерии существования водородной связи в белках
Торшин И.Ю., Полторак О.М., Чухрай Е.С.
Вестн. МГУ. Сер. 2, Vol: 37, No: 4 , 1996
tailoring surfaces electronic properties to promote chemical reactivity
Bertel E., Sandl P., Rendulic K.D., Beutl M.
Ber. Bunsen- Ges. phys. Chem, Vol: 100, No: 2 , 1996
Remarks on the forces between macroscopic particles in solution
Patey G.N.
Ber. Bunsen- Ges. phys. Chem, Vol: 100, No: 6 , 1996
Direct measurement of the intermolecular potentials of the CH[4]-Xe, CH[4]-Kr, CH[4]-Ar, and CH[4]-Ne from the extended principle of corresponding states
Boushehri A., Hashemi F.S.
Bull. Chem. Soc. Jpn., Vol: 69, No: 1 , 1996
Test of interaction potentials for rare gas-Halide systems
Viehland L.A., Kirkpatrick Ch.C.
Chem. Phys., Vol: 202, No: 2-3 , 1996
Correlated electronic potential-energy surfaces for proton interactions with N[2]
Gianturco F.A., Kumar S., Schneider F.
Chem. Phys., Vol: 211, No: 1-3 , 1996
Kohn-Shame quations with constrained electron density: An iterative evaluation of the ground-state electron density of interacting molecules
Wesolowski T.A., Weber J.
Chem. Phys. Lett., Vol: 248, No: 1-2 , 1996
Accurate evaluation of C[6] dispersion coefficients for (H[2])[2]
Magnasco V, Ottonelli M.
Chem. Phys. Lett., Vol: 248, No: 1-2 , 1996
Potentials for some rare gas and alkali-helium systems calculated from the surface integral method
Kleinekethofer U., Tang K.T., Toennies J.P., Yiu C.L.
Chem. Phys. Lett., Vol: 249, No: 3-4 , 1996
The ground state potential of the beryllium dimer
Starck J., Meyer W.
Chem. Phys. Lett., Vol: 258, No: 3-4 , 1996
Theoretical 3D study of transition state resonances for the H+H[2] reaction using two coupled diabatic potential energy surfaces
Varandas A.J.C., Yu H.G.
Chem. Phys. Lett., Vol: 259, No: 3-4 , 1996
Structure and interaction energetics of the Ar...Cl[2] complex. Application of firs-order intermolecular potentials
Buchachenko A.A., Stepanov N.F.
Chem. Phys. Lett., Vol: 261, No: 4-5 , 1996
On the thermodynamic characteristics of the benzene...Ar[2] complex: An application of the ab initio intermolecular potential
Vacek J., Hobza P.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 4 , 1996
Revisiting the potential energy surface for [H[3]N...HCl]: An ab initio and density functional theory investigation
Corongiu G., Estrin D., Murgia G. et al.
Int. J. Quantum Chem. 1998. 69,, Vol: 59, No: 2 , 1996
Theoretical calculation of transport properties of the noble gases He and Ne and their binary mixtures at low density
Xiufeng L., Xi L.
Int. J. Theor. Phys., Vol: 35, No: 8 , 1996
Monte Carlo simulation of n-member associating fluids: Application to antigen-antibody systems
Busch N.A., Wertheim M.S., Yarmush M.L.
J. Chem. Phys., Vol: 104, No: 11 , 1996
On the influence of the ionic charge on the mean force potential of ion-pairs in water
Guardia E., Padro J.A.
J. Chem. Phys., Vol: 104, No: 18 , 1996
Growth and collapse of structural patterns in the hydrogen bond network in liquid water
Shiratani E., Sasai M.
J. Chem. Phys., Vol: 104, No: 19 , 1996
Potential energy surface for interactions between N[2] and He: Ab initio calculations, analytic fits, and second virial coefficients
Hu Chhing-Han, Thakkar Ajit J.
J. Chem. Phys., Vol: 104, No: 7 , 1996
Extensive ab initio study of the OH+HCN reaction: Low lying electronic states of the stationary points on the {2}A` surface
Palma A., Semprini E., Stefani F., Talamo A.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Extensive ab initio study of the OH+HCN reaction: Low lying electronic states of the stationary points on the {2}A` surface
Palma A., Semprini E., Stefani F., Talamo A.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Microscopic description of nonadiabatic, nonequalibrium, and equilibrium solvations for solvated cluster reactions: (H[2]O)[n]Cl{-}+CH[3]Cl→ClCH[3]+Cl{-}(H[2]O)[n]
Okuno Y.
J. Chem. Phys., Vol: 105, No: 14 , 1996
Structure and intermolecular motions of the water dimer anion
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A comparative study of CO[2]-Ar potential surfaces
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An initio study of van der Waals interaction of formamide with a nonpolar partner. Ar...H[2]NCOH complex
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A global H[2]O potential energy surface for the reaction O({1}D)+H[2]→OH+H
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J. Chem. Phys., Vol: 105, No: 23 , 1996
The isotropic temperature-dependent potential describing the binary interactions in gaseous WF[6] and MoF[6]
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J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 19 , 1996
Direct determination of the intermolecular potentials for Ne-Ar, Ne-Kr and Ne-Xe
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J. Phys. Soc. Jpn., Vol: 65, No: 2 , 1996
Variational calculations of dispersion coefficients for interactions among H, He, and Li atoms
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 54, No: 4 , 1996
Analytical form of the interaction energy of radicals at short and long distances
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Theor. chim. acta, Vol: 94, No: 5 , 1996
Perturbative calculation of intermolecular interactions in orthogonalized or biorthogonal basis sets
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Theor. chim. acta, Vol: 94, No: 6 , 1996
Test of the asymptotic method as applied to atom-diatom interaction potentials
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Z. Phys. D, Vol: 36, No: 3-4 , 1996
Моделирование активации этилена фрагментами алюмофенилсилоксана
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Ж. физ. химии, Vol: 70, No: 2 , 1996
Алгебраический метод моделирования потенциальных поверхностей многоатомных систем
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Хим. физ., Vol: 15, No: 2 , 1996
Водородные связи и протонирование карбонилсодержащих полиядерных комплексов родия
Крылов А.Н., Шубина Е.С., Муратов Д.В. и др.
Изв. РАН. Сер. хим., Vol: 1995, No: 2 , published: 01 January 1995
Необычная прочная внутримолекулярная водородная связь C-H...N в 3-(α-гидроперфторизобутирил)-2-(α-гидроперфторизобутирил)имино-1,3-тиазолидине
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Изв. РАН. Сер. хим., Vol: 1995, No: 8 , published: 01 January 1995
Thermodynamics of fluid sulfur hexafluoride from molecular dynamics simulations
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Ber. Bunsen- Ges. phys. Chem, Vol: 99, No: 12 , 1995
Mixed-valence polyoxometalate clusters. I. Delocalization of electronic pairs in dodecanuclear heteropoly blues with Keggin structure
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Chem. Phys., Vol: 195, No: 1-3 , 1995
Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure
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Chem. Phys., Vol: 195, No: 1-3 , 1995
Icosahedral clusters with pair interaction of atoms
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Chem. Phys. Lett., Vol: 232, No: 4 , 1995
Monte Carlo simulations of M{+}Cl{-}(H[2]O)[n](M=Li,Na) clusters and the dissolving mechanism of ion pairs in water
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Chem. Phys. Lett., Vol: 232, No: 5-6 , 1995
Anisptropic repulsion in complexes B...Cl[2] and B...HCl: The shape of the chlorine atom-in-a-molecule
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Chem. Phys. Lett., Vol: 240, No: 1-3 , 1995
Polaron nature of critical size of ammonia cluster
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Quantum-molecular-dynamics simulations of isotopic mixtures of dense, hot hydrogen
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Europhys. Lett. , Vol: 29, No: 7 , 1995
A density-functional study of cluster reactivity. II. Two ammonia molecules reacting with a free Ga[5]As[5] cluster
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J. Chem. Phys., Vol: 102, No: 19 , 1995
Molecular dynamics study of water clusters containing ion pairs: From contact to dissociation
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J. Chem. Phys., Vol: 102, No: 19 , 1995
Successive capture and coagulation of atoms and molecules to small clusters in large liquid helium clusters
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J. Chem. Phys., Vol: 102, No: 20 , 1995
Quantum simulation of aqueous ionic clusters
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J. Phys. Chem, Vol: 99, No: 36 , 1995
High-pressure studies of the viscosity effects on the formation of the twisted intramolecular charge-transfer (TICT) state in 4,4{`}-diaminodiphenyl sulfone (DAPS)
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J. Phys. Chem, Vol: 99, No: 36 , 1995
Молекулярно-динамическое моделирование кластеров метанола
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Ж. физ. химии, Vol: 69, No: 4 , 1995
Anion-anion repulsion, coordination number, and the asymmetry of hydrogen bonds
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Can. J. Chem, Vol: 73, No: 11-12 , 1995
The nonlinear stretching model of hydrogen bonds and local self-fluctuation of base rotation in DNA
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Chem. Phys., Vol: 191, No: 1-3 , 1995
Proton tunneling in symmetric H-bond. A simple microscopic model
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Chem. Phys., Vol: 192, No: 2 , 1995
Isotope effects in weak hydrogen bonds. Allowance for two stretching and two bending modes of the A-H...B fragment. (Chemical Physics 181 (1994) 305-317). Erratum
Sokolov N.D., Savel`ev V.A.
Chem. Phys., Vol: 196, No: 3 , 1995
Quantum dynamics of proton transfer in the H[3]O{+}-H[2]O complex
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Chem. Phys. Lett., Vol: 238, No: 1-3 , 1995
N(7)-protonation-induced conformational flipping in hypermodified nucleic acid base N{6}-(N-glycylcarbonyl) adenine
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Chem. Phys. Lett., Vol: 238, No: 4-6 , 1995
Neutron Compton scattering study of proton-transfer dynamics in partially deuterated N-methylacetamide: CD[3]CONHCD[3]
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Chem. Phys. Lett., Vol: 240, No: 1-3 , 1995
Unconventional hydrogen bonds: Intermolecular B-H...H-N interactions
Richarson Th.B., de Gala S., Crabtree R.H., Siegbahn P.E.M.
J. Am. Ceram. Soc. , Vol: 117, No: 51 , 1995
Diffusion of pseudoplanar solutes: An investigation on the effects of hydrogen bonding
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J. Phys. Chem, Vol: 99, No: 16 , 1995
Properties of hydrogen-bonded complexes obtained from the B3LYP functional with 6-31G(d,p) and 6-31+G(d,p) basis sets: Comparison with MP2/6-31+G(d,p) results and experimental data
Del Bene J.E., Person W.B., Szczepaniak K.
J. Phys. Chem, Vol: 99, No: 27 , 1995
SiO{-}...HOSi hydrogen bonds in As-synthesized high-silica zeolites
Koller H., Lobo R.F., Burkett S.L., Davis M.E.
J. Phys. Chem, Vol: 99, No: 33 , 1995
A further test of the shape and anisotropy of the F-H[2] interaction potential
Gianturco F.A., Ragnetti F., Faubel M., et al.
Chem. Phys., Vol: 200, No: 3 , 1995
Potential-energy surfaces for the Li + HF reaction. MRDCI study of the ground- and lower excited-states for doublet LiFH
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Chem. Phys., Vol: 201, No: 1 , 1995
An improved Ar-N[2] interaction from a global optimization to additional scattering data
Gianturco F.A., Storozhev T.
Chem. Phys. Lett., Vol: 233, No: 1-2 , 1995
Further evidence for a temperature-dependent hydrophobic interaction: The aggregation of ethane in aqueous solutions
Mancera R.L., Buckingham A.D.
Chem. Phys. Lett., Vol: 234, No: 4-6 , 1995
A generalized Gay-Berne intermolecular potential for biaxial particles
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Chem. Phys. Lett., Vol: 236, No: 4-5 , 1995
Ab initio study of concerted cycloadditions of allene, monofluoroallene, and 1.1-difluoroallene with diazomethane, formonitrile oxide, cyclopentadiene, and furane
Rastelli A., Bagatti M., Gandolfi R.
J. Am. Ceram. Soc. , Vol: 117, No: 17 , 1995
Reaction of methane with Rh(PH[3])[2]Cl: A Dynamical density functional study
Margl P., Ziegler T., Blochl P.E.
J. Am. Ceram. Soc. , Vol: 117, No: 50 , 1995
A new potential energy surface for N+O[2]: Is there an NOO minimum?
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J. Chem. Phys., Vol: 102, No: 10 , 1995
Experimemtal and theoretical studies of hydrogen bonding in neat, liquid formamide
Ludwig R., Weinhold F., Farrar T.C.
J. Chem. Phys., Vol: 102, No: 132 , 1995
An accurate calculation of the three-body potential for the ground state of the helium trimer
Roeggen I., Almlof J.
J. Chem. Phys., Vol: 102, No: 18 , 1995
Potential energy surfaces for Pt[3] + H[2] and Pd[3] + H[2] systems
Dai D., Liao D.W., Balasubmanian K.
J. Chem. Phys., Vol: 102, No: 19 , 1995
Comment on "Mean force potential for the calcium-chloride ion pair in water"[J. Chem. Phys. 99, 4229 (1993)]
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J. Chem. Phys., Vol: 102, No: 8 , 1995
Response to "Comment on `Mean force potential for the calcium-chloride ion pair in water" [J. Chem. Phys. 102, 3483 (1995)]
Guardia E., Padro J.A.
J. Chem. Phys., Vol: 102, No: 8 , 1995
Potential energy surface of the HNO+NO reaction. An ab initio molecular orbital study
Mebel A.M., Morokuma K., Lin M.C., Melius C.F.
J. Phys. Chem, Vol: 99, No: 7 , 1995
Orbiting complex formation in Na{+}/N[2] collisions: A phase space view
Ramachandran G., Ezra G.S.
J. Phys. Chem, Vol: 99, No: 9 , 1995
Потенциалы парного межмолекулярного обменно-резонансного взаимодействия: антрацен ({3}ππ{*}) - антрацен, феназин ({3}ππ{*}) - феназин
Петренко А.Н.
Хим. физ., Vol: 14, No: 7 , 1995
Изотропная составляющая энергии межмолекулярных взаимодействий жидкостей
Городыский В.А., Москвичева Л.А.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 1994, No: 1 , published: 01 January 1994
Кристаллосольват C[60] с трихлорэтиленом C[60]×C[2]HCl[3]
Гриценко В.В., Дьяченко О.А., Кущ Н.Д. и др.
Изв. РАН. Сер. хим., Vol: 1994, No: 7 , published: 01 January 1994
Dynamics of metallic and molecular hydrogen through density-functional simulations
Theilhaber J.
Int. J. Quantum Chem. Quantum Biol. Symp., Vol: 1994, No: 28 , published: 01 January 1994
Population analysis of pair densities: A link between quantum chemical and classical picture of chemical structure
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Int. J. Quantum Chem. 1998. 69,, Vol: 50, No: 1 , 1994
Molecular dynamics study of pressure in molecular systems
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J. Chem. Phys., Vol: 100, No: 5 , 1994
Theory and computer simulation of hard-sphere site models of ring molecules
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Mol. Phys. , Vol: 81, No: 4 , 1994
Solvation of hydrochloric acid in protonated water clusters
Schindler Th., Berg Ch., Niedner-Schatteburg G., et al.
Chem. Phys. Lett., Vol: 229, No: 1-2 , 1994
Studies of the metastable decay of met-cars. The vanadium and niobium systems
Purnell J., Wei S., Castleman A.W., Jr
Chem. Phys. Lett., Vol: 229, No: 1-2 , 1994
Applications of molecular dynamics simulations coupled with Harris functional approximation to argon
Lee Ch., Long X., Carpenter I., Smithline Sh., Fitzgerald G.
Int. J. Quantum Chem. 1998. 69,, Vol: 49, No: 4 , 1994
Studies of the electronic and dynamic properties of high-potential iron proteins by substitution with non-natural amino acids. 3-fluorotyrosine-modified Chromatium vinosum high-potential iron protein
Lui S.M., Cowan J.A.
J. Am. Ceram. Soc. , Vol: 116, No: 10 , 1994
Crossed-beam (full collision) versus van der Waals (half collision) studies. Application to the determination of the D[0]{0}(Ca×××HCl)
Menendez M., Garay M., Verdasco J.E., Gonzalez Urena A.
J. Chem. Phys., Vol: 100, No: 1 , 1994
Ab initio studies of cyclic water clusters (H[2]O)[n], n=1-6. II. Analysis of many-body interactions
Xantheas S.S.
J. Chem. Phys., Vol: 100, No: 10 , 1994
Trapping of guest in a rare gas matrix. A molecular dynamics simulation
Fraenkel R., Haas Y.
J. Chem. Phys., Vol: 100, No: 6 , 1994
Properties of size and composition selected gas phase alkali fulleride clusters
Weis P., Beck R.D., Brauchle G., Kappes M.M.
J. Chem. Phys., Vol: 100, No: 8 , 1994
Evidence for the formation of clathrate structures of protonated water-methanol clusters at thermal energy
Zhang X., Castleman A.W., Jr
J. Chem. Phys., Vol: 101, No: 2 , 1994
Computer simulations of cesium-water clusters: Do ion-water clusters form gas-phase clathrates?
Smith D.E., Dang L.X.
J. Chem. Phys., Vol: 101, No: 9 , 1994
Electron diffraction studies of the kinetis of changes in clusters. 4. Freezing of ammonia
Huang J, Bartell L.S.
J. Phys. Chem, Vol: 98, No: 17 , 1994
Mass spectrometric investigation of dimethoxyethane clusters: Complete solvation of a protonated cation
Vaidyanathan G., Garvey J.F.
J. Phys. Chem, Vol: 98, No: 9 , 1994
Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions
Hattig Chr., Heb B.A.
Mol. Phys. , Vol: 81, No: 4 , 1994
Stationary multideterminantal coupled-cluster response
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Phys. Rev. A: At. Mol. Opt. Phys., Vol: 49, No: 3 , 1994
Фазовые и структурные превращения в микрокластерах воды
Киров М.В.
Ж. структур. химии, Vol: 35, No: 1 , 1994
Кластеры, циклы и полиэдры в воде и растворах по данным компьютерного эксперимента
Бушуев Ю.Г., Лященко А.К.
Ж. физ. химии, Vol: 68, No: 3 , 1994
Возникновение ассоциативных комплексов в кластерном пучке аргона
Долгин А.И., Ходорковский М.А., Завилопуло А.Н.
Письма в ЖТФ, Vol: 20, No: 17 , 1994
О гетероассоциатах сульфированного фталоцианина и Pd-тетра(4-N-метилпиридил)порфина в жидких растворах
Сапунов В.В., Егорова Г.Д.
Хим. физ., Vol: 13, No: 7 , 1994
Bent hydrogen bonds and proton transfers
Scheiner Steve
Accounts Chem. Res, Vol: 27, No: 12 , 1994
Dynamics of low-barrier proton transfer in polar solvents and protein media
Kuznetsov A.M., Ulstrup J.
Chem. Phys., Vol: 188, No: 2-3 , 1994
Hydrogen bonding in supercritical water: A Monte Carlo simulation
Kalinichev A.G., Bass J.D.
Chem. Phys. Lett., Vol: 231, No: 2-3 , 1994
Dielectric studies of hydrogen bonded complexes of mono and dihydric alcohols with amines
Chelliah N., Sabesan R.
Indian J. Pure and Appl. Phys., Vol: 32, No: 5 , 1994
Element effects on the homolytic bond dissociation enthalpies of the acidic H-A bonds in HA{×+} radical cations and their neutral precursors
Zhang X.-M., Bordwell F.G.
J. Am. Ceram. Soc. , Vol: 116, No: 10 , 1994
π-Complexation in the solid state induced by intermolecular hydrogen bonding
Beeson John C., Fitzgerald Lawrence J., Gallucci Judith C., Gerkin Roger E., Rademacher Jude T., Czarnik Anthony W.
J. Am. Ceram. Soc. , Vol: 116, No: 11 , 1994
Theoretical investigation of the hydrogen bond strengths in guanine-cytosine and adenine-thymine base pairs
Gould I.R., Kollman P.A.
J. Am. Ceram. Soc. , Vol: 116, No: 6 , 1994
Hydrogen bond dynamics in benzoic acid dimers as a function of hydrostatic pressure measured by nuclear magnetic resonance
Horsewill A.J., McDonald P.J., Vijayaraghavan D.
J. Chem. Phys., Vol: 100, No: 3 , 1994
The intermolecular hydrogen-hydrogen structure of chain-molecule liquids from neutron diffraction
Londono J.D., Annis B.K., Turner J.Z., et al.
J. Chem. Phys., Vol: 101, No: 9 , 1994
Ab initio calculations of the hydrogen peroxide-hydrogen halide complexes (HOOH...XH, X=F, Cl)
Dobado J.A., Molina J.M.
J. Phys. Chem, Vol: 98, No: 32 , 1994
Ориентационный порядок, центрально- и зеркально-симметричные связи молекул в воде и растворах по данным компьютерного эксперимента
Бушуев Ю.Г., Лященко А.К.
Ж. физ. химии, Vol: 68, No: 3 , 1994
Potential energy surfaces for liquid water. An estimation for ab initio calculations
Honda K., Kato K.
Chem. Phys. Lett., Vol: 229, No: 1-2 , 1994
Oxidation of amines and sulfide with hydrogen peroxide and alkyl hydrogen peroxide. The nature of the oxygen-transfer step
Bach R.D., Su M.-D., Schlegel H.B.
J. Am. Ceram. Soc. , Vol: 116, No: 12 , 1994
Direct experimental evidence for a multiple well potential energy surface in a gas-phase exothermic carbonyl addition-elimination reaction
Wilber J.L., Brauman J.I.
J. Am. Ceram. Soc. , Vol: 116, No: 20 , 1994
Quantum mechanical calculation of the rate constant for the reaction H+O[2]→OH+O
Leforestier C., Miller W.H.
J. Chem. Phys., Vol: 100, No: 1 , 1994
Ion-molecule recombination and other activationless processes in solution: Foundations of a capture model
Ben-Nun M., Levine R.D.
J. Chem. Phys., Vol: 100, No: 5 , 1994
An accurate ab initio potential energy surface of the He-H[2] interaction
Tao F.-M.
J. Chem. Phys., Vol: 100, No: 7 , 1994
Empirical and semiempirical interaction potentials for rare gas-rare gas and rare gas-halide systems [J.Chem.Phys. 99, 1962 (1993)]. Erratum
Mansky E.J., Flannery M.R.
J. Chem. Phys., Vol: 100, No: 7 , 1994
Atomic oxygen in crystalline Kr and Xe. II. Adiabatic potential energy surfaces
Danilychev A.V., Apkarian V.A.
J. Chem. Phys., Vol: 100, No: 8 , 1994
Gradient fields of potential energy surfaces
Ruedenberger K., Sun J.-Q.
J. Chem. Phys., Vol: 100, No: 8 , 1994
An omproved potential energy surface of Ar-C[2]H[2]
Yang M., Watts R.O.
J. Chem. Phys., Vol: 101, No: 10 , 1994
Spin coupled valence bond theory of van der Waals systems: Application to LiH...He
Matias M.A., Raimondi M., Tornaghi E., et al.
Mol. Phys. , Vol: 63, No: 1 , 1994
Adiabatic potential of the system of two equivalent vibronic centres with common atoms. I. One-centre-coordinate approach
Chibotaru L.F.
Mol. Phys. , Vol: 81, No: 4 , 1994
Adiabatic potential of the system of two equivalent vibronic centres with common atoms. II. Equilibrium nuclear configurations of the bioctahedral systems
Chbotaru L.F.
Mol. Phys. , Vol: 81, No: 4 , 1994
A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase
Eggenberger R., Gerber S., Huber H., Welker M.
Mol. Phys. , Vol: 82, No: 4 , 1994
Discriminatory dispersion interactions between chiral molecules
Jenkins J.K., Salam A., Thirunamachandran T.
Mol. Phys. , Vol: 82, No: 4 , 1994
Критический размер кластеров молекул воды на углеродной поверхности
Вартапетян Р.Ш., Волощук А.М., Шумилина Э.Б.
Изв. РАН. Сер. хим., Vol: 1993, No: 1 , published: 01 January 1993
Highly monodisperse quantum sized CdS particles by size selective precipitation
Chemseddine A., Weller H.
Ber. Bunsen- Ges. phys. Chem, Vol: 97, No: 4 , 1993
Frittage en phase liquide: L`etape de rearrangement conduit spontanement a une microstructure en amas
Chaix J.-M.
C. R. Acad. Sci. Ser. 2, Vol: 316, No: 12 , 1993
Selective electrosynthesis of (CH[3])[2]C[60]: A novel method for the controlled functionalization of fullerenes
Caron C., Subramanian R., D`Souza F., Kim J., Kutner W., Jones M.Th., Kadish K.M.
J. Am. Ceram. Soc. , Vol: 115, No: 18 , 1993
Molecular self-assembly through hydrogen bonding: Aggregation of five molecules to form a discrete supramolecular structure
Seto C.T., Mathias J.P., Whitesides G.M.
J. Am. Ceram. Soc. , Vol: 115, No: 4 , 1993
Mass spectrometric investigation of 2-methoxyethanol and 2-ethoxyethenol clusters: Magic numbers and structural implications
Vaidyanathan G., Herron W.J., Garvey J.F.
J. Phys. Chem, Vol: 97, No: 30 , 1993
Inelastic neutron scattering study of the metal cluster compound Li[6][Zr[6]Cl[18]H]
Corbett J.D., Eckert J., Jayasooriya U.A., Kearley G.J., White R.P., Zhang J.
J. Phys. Chem, Vol: 97, No: 32 , 1993
Kinetic stability of the C[60]-cyclopentadine Diels-Alder adduct
Giovane L.M., Barco J.W., Yadav T., Lafleur A.L., Marr J.A., Howard J.B., Rotello V.M.
J. Phys. Chem, Vol: 97, No: 33 , 1993
A computational evaluation of populations of complexes under atmospheric conditions: The (H[2]O)[2] and (CO[2])[2] cases
Slanina Z.
Ber. Bunsen- Ges. phys. Chem, Vol: 97, No: 4 , 1993
Basicite de liaison hydrogene de formamidines substituees sur l`azote imino
Raczynska E.D., Laurence Ch. , Berthelot M.
Can. J. Chem, Vol: 70, No: 8 , 1993
Reaction of H[2] with IrHCl[2]P[2] (P=P{i}Pr[3] or P{t}Bu[2]Ph): Stereoelectronic control of the stability of molecular H[2] transition metal complexes
Albinati A., Bakhmutov V.L., Caulton K.G., Clot E., Eckert J., Eisenstein O., Gusev D.G., Grushin V.V. et al.
J. Am. Ceram. Soc. , Vol: 115, No: 16 , 1993
Insertion reactions of monovalent silicon: A nonvanishing barrier for the silylidyne plus hydrogen reaction SiH+H[2]
Gordon M.S., Xie Y., Yamaguchi Y., Grev R.S., Schaefer H.F. (III)
J. Am. Ceram. Soc. , Vol: 115, No: 4 , 1993
Experimental and transition-state theory studies of the gas-phase reactions of AlCl with N[2]O, CO[2], and SO[2]
Futerko P.M., Fontijn A.
J. Phys. Chem, Vol: 97, No: 28 , 1993
Ab initio potential energy surface for H+OCS reactions: Extended basis sets and correlation treatment
Rice B.M., Chahalowski C.F.
J. Phys. Chem, Vol: 98, No: 38 , 1993
Theoretical study of the reaction O({3}P)+C[2]H[4] and comparison with the {3}CH[2]+C[2]H[4] reaction
Wortmann-Saleh D., Engels B., Peyerimhoff S.D.
J. Phys. Chem, Vol: 98, No: 38 , 1993
Analysis of the interaction potential of a molecule physisorbed on NaCl(100) surface
Lakhlifi A.
Mol. Phys. , Vol: 78, No: 3 , 1993
Ab initio intermolecular potentials of methane, nitrogen and methane+nitrogen and their use in Monte Carlo simulations of fluids and fluid mixtures
Schindler H., Vogelsang R., Staemmler V., Siddiqi M.A., Svejda P.
Mol. Phys. , Vol: 80, No: 6 , 1993
Влияние вида молекулярной модели воды на поверхностный потенциал в численном эксперименте
Захаров В.В., Бродская Е.Н.
Вестн. С.-Петербург. ун-та. Сер. 4, Vol: 1992, No: 4 , published: 01 January 1992
Intermolecular potentials from transport and thermodynamic data: role of the molecular vibrations on the example of CF[4]
Stefanov B.
J. Phys. B: At. Mol. Opt. Phys., Vol: 1992, No: , published: 01 January 1992
Deciphering the weak inter-molecular interactions that make life possible

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Оценка лондоновских межмолекулярных сил между сопряженными системами с помощью дисперсии Хартри-Фоковской энергии
Педаш Ю.Ф., Уманский В.Э., Лузанов А.В.
Теор. и эксперим. химия, Vol: 28, No: 2 , 1992
Associates, clusters, intermolecular complexes, supramolecular systems: van der Waals species
Hobza P., Zahradnik R.
Ber. Bunsen- Ges. phys. Chem, Vol: 96, No: 9 , 1992
Solute-solvent interactions between cyclodextrin and water: A molecular mechanical study
Linert W., Margl P., Renz F.
Chem. Phys., Vol: 161, No: 3 , 1992
Ion attachment to van der Waals clusters: Reactions of NO{+} with Ar[m]
Lezius M., Scheier P., Mark T.D.
Chem. Phys. Lett., Vol: 196, No: 1-2 , 1992
Magic numbers in molecular clusters: A probe for dhemical reactivity
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Chem. Soc. Rev, Vol: 21, No: 3 , 1992
Intracluster ion-molecule reactions within ethylene-methanol heteroclusters
Shin DongNam, Jung Kwang Woo, Jung Kyung-Hoon
J. Am. Ceram. Soc. , Vol: 114, No: 17 , 1992
The incremental approach to noncovalent interactions: Coulomb and van der Waals effects in organic ion pairs
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J. Am. Ceram. Soc. , Vol: 114, No: 20 , 1992
Solvophobic and entropic driving forces for forming velcraplexes, which are four-fold, lock-key dimers in organic media
Cram D.J., Choi H.J., Bryant J.A., Knobler C.B.
J. Am. Ceram. Soc. , Vol: 114, No: 20 , 1992
Local structural order and molecular associations in water-DMSO mixtures. Molecular dynamics study
Vaisman I.I., Berkowitz M.L.
J. Am. Ceram. Soc. , Vol: 114, No: 20 , 1992
Site specificity of solvent shifts as revealed by ionization threshold in aniline-(argon)[n] clusters
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J. Chem. Phys., Vol: 97, No: 3 , 1992
Closed-shell fullerene and fulleroid carbon cylinders
Fowler P.W., Morvan V.
J. Chem. Soc. Faraday Trans, Vol: 88, No: 18 , 1992
Quantitative approach to molecular interactions using the electronegativity equalization method
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J. Chem. Soc. Faraday Trans, Vol: 88, No: 18 , 1992
A computational evaluation of the water-dimer populations in saturated steam recommended for applications to the Earth`s, planetary and cometary atmospheres
Slanina Z., Uhlik F., Crifo J.-F.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Proton transfer between acetic acid and methylamine in aqueous solution. Ab initio and molecular dynamics study of free energies of hydration
Mavri J., Hadzi D.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Theoretically predicted lowest-energy structures of water clusters
Pillardy J., Olszewski Kr.A., Piela L.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Self-association of pyridine monocarboxylic acids and their esters on aqueous solution. A study by ultraviolet spectroscopy
Peral F., Gallego E.
J. Mol. Struct. Theochem, Vol: 274, No: , 1992
Direct correlation between lithium cation and carboxyl anion in highly concentrated aqueous solution
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Mol. Phys. , Vol: 77, No: 4 , 1992
Production and properties of CO[2] cluster anions
Lezius M., Rauth T., Grill V., Foltin M., Mark T.D.
Z. Phys. D, Vol: 24, No: 3 , 1992
Межмолекулярные взаимодействия метанола и метилацетата со спиртами
Ситняковский И.Б., Гайле А.А., Семенов Л.В.
Ж. общ. химии, Vol: 62, No: 8 , 1992
Квантово-химическое исследование молекулярных комплексов димера хлористого водорода
Смирнов В.В., Глориозов И.П., Новиков И.Н., Ростовщикова Т.Н.
Ж. структур. химии, Vol: 35, No: 4 , 1992
Hydrogen bonding in inclusion complexes of heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin with chlorophenols in organic solvents
Hamai S.
Bull. Chem. Soc. Jpn., Vol: 65, No: 9 , 1992
Hydration of cations: H-bond shortening as an electrostatic effect
Mayer I., Lukovits I., Radnai T.
Chem. Phys. Lett., Vol: 188, No: 5-6 , 1992
Basis set superposition error in proton transfer potentials
Ltajka Z., Scheiner S., Chalasinski G.
Chem. Phys. Lett., Vol: 196, No: 3-4 , 1992
Use of intermolecular hydrogen bonding for the induction of liquid crystallinity in the side chain of polysiloxanes
Kumar Uday, Kato Takashi, Frechet J.M.J.
J. Am. Ceram. Soc. , Vol: 114, No: 17 , 1992
Symmetries of hydrogen bonds in monoanions of dicarboxylic acids
Perrin Charles L., Thoburn John D.
J. Am. Ceram. Soc. , Vol: 114, No: 22 , 1992
Cyclic diethers and short-range solvation: A bifurcated hydrogen-bond model for ether-amine bonding
Zhou M., Zhu H.-W., Kasham Sh., Scott R.M.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Effect of the fluctuations of the potential energy curves ruling the motions of atoms on the thermodynamics of liquids
Huyskens P.L.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Proton-transfer dynamics in the hydrogen bond. Inelastic neutron scattering spectra of sodium, rubidium and caesium hydrogen carbonates at low temperature
Fillaux F., Tomkinson J.
J. Mol. Struct. Theochem, Vol: 270, No: , 1992
Simulation of water around a model protein helix. 2. The relative contributions of packing, hydrophobicity, and hydrogen bonding
Gerstein M., Lynden-Bell R.M.
J. Phys. Chem, Vol: 97, No: 12 , 1992
Межмолекулярные взаимодействия в разбавленных растворах метилацетата в неэлектролитах
Ситняковский И.Б., Гайле А.А., Семенов Л.В., Колдобская Л.Л.
Ж. общ. химии, Vol: 62, No: 8 , 1992
Спектрофотометрическая оценка энергий внутримолекулярной водородной связи для 1-монозамещенных 9,10-антрахинона
Файн В.Я., Зайцев Б.Е., Клиот Л.Я.
Ж. общ. химии, Vol: 62, No: 8 , 1992
Аппроксимационный метод решения уравнения согласования для возмущающего потенциала H-связи
Сивчик В.В., Ремжа И.В.
Оптика и спектроскопия, Vol: 75, No: 4 , 1992
The torsional dependence of an interaction potential: The CH[3]OH-He system
Davis S.L., Entley W.R.
Chem. Phys., Vol: 162, No: 2-3 , 1992
Comparison between limited Cl and valence bond calculations for van der Waals systems: Application to the H[2]-H[2] potentials
Lavendy H., Robbe J.M.
Chem. Phys. Lett., Vol: 196, No: 3-4 , 1992
Endocyclic and exocyclic cleavage of phosphorane monoanion: A detailed mechanism of the RNase A transphosphorylation step
Lim C., Tole Ph.
J. Am. Ceram. Soc. , Vol: 114, No: 18 , 1992
Theoretical secondary kinetic isotope effects and the interpretation of transition state geometries. 1. The cope rearrangement
Houk K.N., Gustafson Susan M., Black Kersey A.
J. Am. Ceram. Soc. , Vol: 114, No: 22 , 1992
H-N[2] interaction energies, transport cross sections, and collision integrals
Stallcop J.R., Partridge H., Walch S.P., Levin E.
J. Chem. Phys., Vol: 97, No: 5 , 1992
Stability of van der Waals compounds and investigation of the intermolecular potential in helium-xenon mixtures
Barrat J.-L., Vos W.L.
J. Chem. Phys., Vol: 97, No: 8 , 1992
Structure and dynamics of NaCL in methanol. A molecular dynamics study
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The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates
Goldsmith Michael-Rock, George Christopher B., Zuber Gerard, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 1 , published: 01 January 1990
DFT study of vibrational circular dichroism spectra of D-lactic acid-water complexes
Sadlej Joanna, Dobrowolski Jan Cz., Rode Joanna E., et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 1 , published: 01 January 1990
Size-selected methyl lactate clusters: fragmentation and spectroscopic fingerprints of chiral recognition
Farnik Michal, Weimann Marcus, Steinbach Christof, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 10. , published: 01 January 1990
Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation
Hattig Christof, Hellweg Arnim, Kohn Andreas
Phys. Chem. Chem. Phys., Vol: 8, No: 10. , published: 01 January 1990
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
Lochan Rohini C., Head-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 8, No: 12 , published: 01 January 1990
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
Lochan Rohini C., Head-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 8, No: 12 , published: 01 January 1990
Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO
Rossler Norbert, Kotsis Konstantinos, Staemmler Volker
Phys. Chem. Chem. Phys., Vol: 8, No: 6 , published: 01 January 1990
Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO
Rossler Norbert, Kotsis Konstantinos, Staemmler Volker
Phys. Chem. Chem. Phys., Vol: 8, No: 6 , published: 01 January 1990
Electron localization in negatively charged formamide clusters studied by photodetachment spectroscopy
Maeyama Toshihiko, Negishi Yuichi, Tsukuda Tatsuya, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 7 , published: 01 January 1990
Electron localization in negatively charged formamide clusters studied by photodetachment spectroscopy
Maeyama Toshihiko, Negishi Yuichi, Tsukuda Tatsuya, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 7 , published: 01 January 1990
The properties of weak and strong dihydrogen-bonded D-H–––H-A complexes
Cybulski Hubert, Tyminska Elwira, Sadlej Joanna
ChemPhysChem., Vol: 7, No: 3 , published: 01 January 1990
The properties of weak and strong dihydrogen-bonded D-H–––H-A complexes
Cybulski Hubert, Tyminska Elwira, Sadlej Joanna
ChemPhysChem., Vol: 7, No: 3 , published: 01 January 1990
Coexistence of dihydrogen, blue- and red-shifting hydrogen bonds in an ultrasmall system: valine
Yu Wenbo, Huang Zhijian
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Alternative low-energy mechanisms for isotopic exchange in gas-phase D2O-H+(H2O)n reactions
Mella Massimo, Ponti Alessandro
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Coexistence of dihydrogen, blue- and red-shifting hydrogen bonds in an ultrasmall system: valine
Yu Wenbo, Huang Zhijian
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Alternative low-energy mechanisms for isotopic exchange in gas-phase D2O-H+(H2O)n reactions
Mella Massimo, Ponti Alessandro
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Nano-electrochemical detection of hydrogen or protons using palladium nanoparticles: Distinguishing surface and bulk hydrogen
Batchelor-McAuley C., Banks C.E., Simm A.O., et al.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Interaction of carboranes with biomolecules: Formation of dihydrogen bonds
Fanfrlik J., Lepsik M., Horinek D., et al.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Enhanced activity and selectivity in cyclohexane autoxidation by inert H-bond acceptorcatalysts
Hermans I., Peeters J., Jacobs P.A.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Nano-electrochemical detection of hydrogen or protons using palladium nanoparticles: Distinguishing surface and bulk hydrogen
Batchelor-McAuley C., Banks C.E., Simm A.O., et al.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Interaction of carboranes with biomolecules: Formation of dihydrogen bonds
Fanfrlik J., Lepsik M., Horinek D., et al.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Enhanced activity and selectivity in cyclohexane autoxidation by inert H-bond acceptorcatalysts
Hermans I., Peeters J., Jacobs P.A.
ChemPhysChem., Vol: 7, No: 5 , published: 01 January 1990
Designing a new two-dimensional molecular layout by hydrogen bonding
Abel M., Oison V., Koudia M., et al.
ChemPhysChem., Vol: 7, No: 1 , published: 01 January 1990
Microhydration of protonated biomolecular building blocks: IR spectra of protonated imidazole-watern complexes
Andrei H.-S., Solca N., Dopfer O.
ChemPhysChem., Vol: 7, No: 1 , published: 01 January 1990
Probing the acidity of p-substituted phenols in the excited state: Electronic spectroscopy of the p-cyanophenol-water cluster
Jacoby Christoph, Bohm Marcel, Vu Chau, et al.
ChemPhysChem., Vol: 7, No: 2 , published: 01 January 1990
Probing the acidity of p-substituted phenols in the excited state: Electronic spectroscopy of the p-cyanophenol-water cluster
Jacoby Christoph, Bohm Marcel, Vu Chau, et al.
ChemPhysChem., Vol: 7, No: 2 , published: 01 January 1990
Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters
Herbert John M., Head-Gordon Martin
Phys. Chem. Chem. Phys., Vol: 8, No: 1 , published: 01 January 1990
Probing the competition between secondary structures and local preferences in gas phase isolated peptide backbones
Chin Wutharath, Piuzzi Francois, Dimicoli Iliana, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 9 , published: 01 January 1990
Probing the competition between secondary structures and local preferences in gas phase isolated peptide backbones
Chin Wutharath, Piuzzi Francois, Dimicoli Iliana, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 9 , published: 01 January 1990
Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes
Spirko Vladimir, Hobza Pavel
ChemPhysChem., Vol: 7, No: 3 , published: 01 January 1990
The "non-reaction" of ground-state triplet carbon atoms with water revisited
Schreiner Peter R., Reisenauer H. Peter
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
The "non-reaction" of ground-state triplet carbon atoms with water revisited
Schreiner Peter R., Reisenauer H. Peter
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Ab initio rigid water: Effect on water structure, ion hydration, and thermodynamics
Leung Kevin, Rempe Susan B.
Phys. Chem. Chem. Phys., Vol: 8, No: 18. , published: 01 January 1990
Molecular interaction studies of n-propanol with methyl methacrylate in inert solvents
Sivagurunathan P., Dharmalingam K., Ramachandran K.
Indian J. Phys., Vol: 88, No: 12
Triple FRET: a tool for studying long-range molecular interactions
Haustein Elke, Jahnz Michael, Schwille Petra
ChemPhysChem., Vol: 4, No: 7
Single-Molecule Study of the Electronic Couplings in a Circular Array of Molecules: Light-Harvesting-2 Complex from Rhodospirillum Molischianum
Hofmann Clemens, Ketelaars Martijn, Matsushita Michio, Michel Hartmut, Aartsma Thijs J., Kohler Jurgen
Phys. Rev. Lett., Vol: 90, No: 1
Нелинейные диполь-дипольные взаимодействия и спектpоскопические свойства ван-деp-ваальсовых комплексов в газовой фазе
Бахшиев Н.Г.
Оптика и спектроскопия, Vol: 95, No: 3
Theoretical study of intermolecular interactions in nematogens: TBMA
Tiwari Sugriva N., Mishra Madnhurendra, Sanyal Nitish K.
Indian J. Phys. A., Vol: 76, No: 1
Long-range Casimir-Polder-Feinberg-Sucher intermolecular potential at nonzero temperature
Barton G.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 64, No: 3
Расчет энергий межмолекулярного взаимодействия органических соединений методом молекулярной механики
Королев Г.В., Ильин А.А., Чебунин Р.В. и др.
Изв. вузов. Химия и хим. технол., Vol: 44, No: 6
van der Waals interaction of the hydrogen molecule: An exact implicit energy density functional
Choy T. C.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 1
Finding the way through intermolecular forces. Perspective on "Permanent and induced molecular moments and long-range intermolecular forces"
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Perspective on "Intermolecular orbital theory of the interactions between conjugated systems". I. General theory; II. Thermal and photochemical cycloadditions
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Theor. Chem. Accounts., Vol: 103, No: 3-4
Density functional theory study on the structure and properties of Mg[m]B[n] (m = 1, 2; n = 1-4) clusters
Chen Yu-Hong, Zhang Cai-Rong, Ma Jun
Acta phys. sin., Vol: 55, No: 1
Retention of (4,4) connectivity in the absence of π×××π interactions in a cadmium tris-dicyanamide compound
Biswas Moumita, Batten Stuart R., Jensen Paul, et al.
Austral. J. Chem., Vol: 59, No: 2
Retention of (4,4) connectivity in the absence of π×××π interactions in a cadmium tris-dicyanamide compound
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Austral. J. Chem., Vol: 59, No: 2
Structure of highly concentrated aqueous lithium alaninate solutions studied by neutron diffraction with {14}N/{15}N, {6}Li/{7}Li, and H/D isotopic substitution methods
Kameda Y., Sasaki M., Amo Y., et al.
Bull. Chem. Soc. Jpn., Vol: 79, No: 2
Structure of highly concentrated aqueous lithium alaninate solutions studied by neutron diffraction with {14}N/{15}N, {6}Li/{7}Li, and H/D isotopic substitution methods
Kameda Y., Sasaki M., Amo Y., et al.
Bull. Chem. Soc. Jpn., Vol: 79, No: 2
Ethanol macrocluster formation on gold substrate modified with mercapto alcohol
Endo Satoshi, Kurihara Kazue
Jpn. J. Appl. Phys., Part 1, Vol: 45, No: 1B
Size-selected methyl lactate clusters: fragmentation and spectroscopic fingerprints of chiral recognition
Farnik Michal, Weimann Marcus, Steinbach Christof, et al.
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Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation
Hattig Christof, Hellweg Arnim, Kohn Andreas
Phys. Chem. Chem. Phys., Vol: 8, No: 10.
Investigation of interparticle interactions of larger (4.63 nm) monolayer protected gold clusters during quantized double layer charging
Chaki Nirmalya Kumar, Kakade Bhalchandra, Pillai Kunjukrishna, et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 15
Молекуляpное моделиpование комплексообpазования молекул β-циклодекстpина и витамина K[3]
Казачинская Е.П., Баскин И.И., Мамонов П.А., Матвеенко В.Н.
Вестн. МГУ. Сер. 2, Vol: 47, No: 4
Синтез и стpуктуpа кластеpных соединений, содеpжащих новое кластеpное ядpо {Re[4]STe[3]}
Ефpемова О.А., Миpонов Ю.В., Наумов Д.Ю., Федоpов В.Е.
Ж. структур. химии, Vol: 47, No: 4
Квантово-химические pасчеты эндофуллеpенов N@C[n] (n<60)
Бpеславская Н.Н., Левин А.А., Бучаченко А.Л.
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Расчет методом функционала плотности димеpов α-циклодекстpина. Вклад водоpодных связей в энеpгию обpазования
Рудяк В.Ю., Авакян В.Г., Назаpов В.Б., Воpонежева Н.И.
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Компьютеpное моделиpование стpуктуpы кластеpа воды с молекулами метана
Галашев А.Е., Новpузов А.Н., Галашева О.А.
Хим. физ., Vol: 25, No: 2
A uudd cyclic water tetrameter and an opened octameric water cluster in the charge-transfer salts of the bipyridinium cation
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Nickel-catalyzed dimerization of [5]cumulenes (hexapentaenes)
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Nickel-catalyzed dimerization of [5]cumulenes (hexapentaenes)
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Boron nanotubes
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Theoretical analysis of pyridine protonation in water clusters of increasing size
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ChemPhysChem., Vol: 6, No: 1
DFT study of fullerene dimers
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Complexes and clusters of water relevant to atmospheric chemistry: H[2]O complexes with oxidants
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ChemPhysChem., Vol: 6, No: 3
C-H...O hydrogen bonds in cyclohexenone reveal the spectroscopic behavior of C[sp{3}]-H and C[sp{2}]-H donors
Nolasco M.M., Ribeiro-Claro P.J.A.
ChemPhysChem., Vol: 6, No: 3
Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine
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Gaseous clusters as targets for use in laser plasma interaction experiments
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Indian J. Phys., Vol: 79, No: 6
Probing the transition state with negative ion photodetachment: Experiment and theory
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Exact exchange and Wilson-Levy correlation: A pragmatic device for studying complex weakly-bonded systems
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Phys. Chem. Chem. Phys., Vol: 7, No: 3
Electronic spectroscopy and photodissociation dynamics of Co{2+}-methanol clusters: Co{2+}(CH[3]OH)[n] (n = 4-7)
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Phys. Chem. Chem. Phys., Vol: 7, No: 5
Hypervalent ammonium radicals. Competitive N-C and N-H bond dissociations in methyl ammonium and ethyl ammonium
Yao Chunxiang, Turecek Frantisek
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Multiphoton ionization and oxidation processes of Mg-ammonia clusters
Okai Nobuhiro, Yoshida Shinji, Aranishi Kengo, et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Adsorption of carbon monoxide on smaller gold-cluster anions in an atmospheric-pressure flow-reactor: temperature and humidity dependence
Wallace William T., Wyrwas Richard B., Leavitt Andrew J., et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Photochemistry of MCl(H[2]O)[4], M = H, Li, Na clusters: finite-size models of the photodetachment of the chloride anion in salt solutions
Sobolewski Andrzej L., Domcke Wolfgang
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Hydrogen formation in the reaction of Zn{+}(H[2]O)[n] with HCl
Fox-Beyer Brigitte S., Sun Zheng, Balteanu Iulia, et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Reaction and solvation of sodium in hydrogen bonded solvent clusters
Steinbach Christof, Buck Udo
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Infrared photodissociation of (NO)[n]{+}×X cluster ions (n ≤ 5)
Odeneye M.A., Stace A.J.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Reaction mechanisms for size-dependent H loss in Mg{+}(H[2]O)[n]: colvation controlled electron transfer
Siu Chi-Kit, Liu Zhi-Feng
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Consecutive fragmentations of the cubane-like zinc cluster [CH[3]Zn(O-i-C[3]H[7])][4] upon electron ionization
Schroder Detlef, Schwarz Helmut, Polarz Sebastian, et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Elementary supramolecular chemistry in the gas phase: ligand exchange reactions of proton-bound clusters of aliphatic amides and diamides with amines
Witt Matthias, Kreft Dirk, Grutzmacher Hans-Friedrich
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution-extended ab initio QM/MM MD simulations
Hofer Thomas S., Randolf Bernhard R., Rode Bernd M.
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Structure, electroniccircular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation
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Density-functional study of structural and electronic properties of Al[n]N(n=2-12) clusters
Wang Baolin, Zhao Jijun, Shi Daning, Chen Xiaoshuang, Wang Guanghou
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 72, No: 2
Silicon-carbon fullerenelike nanostructures: An ab initio study on the stability of Si[60]C[2n] (n=1, 2) clusters
Srinivasan A., Huda M. N., Ray A. K.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 72, No: 6
Defect production and formation of helium-vacancy clusters in cascades of α-iron with different concentration of helium
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Acta phys. sin., Vol: 54, No: 10.
Fluorescence spectrum characteristics of ethanol-water clusters
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Acta phys. sin., Vol: 54, No: 11.
Structures and stabilities of Au[n]X[m] (n + m = 4, X = Cu, Al, Y) clusters
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Do 1,2-ethanediol and 1,2-dihydroxybenzene present intramolecular hydrogen bond?
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Нагрев дейтериевых кластеров сверхатомных ультракоротким лазерным импульсом
Крайнов В.П., Смирнов М.Б.
Ж. эксперим. и теор. физ., Vol: 119, No: 4
Компьютерный анализ термостимулированных токов в электретах с водородными связями
Тонконогов М.П., Кукетаев Т.А., Исмаилов Ж.Т. и др.
Изв. вузов. Физ., Vol: 44, No: 5
Квантово-химическое исследование влияния межмолекулярного взаимодействия на спектрально-люминесцентные и физико-химические свойства некоторых молекул класса 8-азастероидов
Базыль О.К., Артюхов В.Я., Майер Г.В.
Изв. вузов. Физ., Vol: 44, No: 7
Таутомерные превращения диоксида тиомочевины в водных растворах
Макаров С.В., Кудрик Е.В.
Изв. РАН. Сер. хим., Vol: , No: 2
Роль внутри- и межмолекулярных водородных связей в формировании димеров β-циклодекстрина "голова-голова" и "голова-хвост". Результаты неэмпирических и полуэмпирических квантово-химических расчетов
Авакян В.Г., Назаров В.Б., Алфимов М.В. и др.
Изв. РАН. Сер. хим., Vol: , No: 2
Окислительное дегидрирование N-метил-о-фенилендиамина, координированного на атомах Pd{II} и Pt{II}
Фомина И.Г., Талисманов С.С., Сидоров А.А. и др.
Изв. РАН. Сер. хим., Vol: , No: 3
Оценка энергии водородных связей в н-алканолах по данным газовой хроматографии
Головня Р.В., Кузьменко Т.Е.
Изв. РАН. Сер. хим., Vol: , No: 6
Многомерная туннельная динамика протонного переноса в молекуле малонового альдегида и ее изотопомерах
Бендерский В.А., Ветошкин Е.В., Иргибаева И.С. и др.
Изв. РАН. Сер. хим., Vol: , No: 7
Расчет колебаний H-связей и электрооптических параметров комплекса [F(HF)[2]]{-}
Булычев В.П., Денисов Г.С., Лимбах Х.-Х. и др.
Оптика и спектроскопия, Vol: 90, No: 3
Структуры сеток водородных связей и динамика молекул воды в конденсированных водных системах
Волошин В.П., Желиговская Е.А., Маленков Г.Г., и др.
Рос. хим. ж., Vol: 45, No: 3
Водородные связи на границах раздела кремнезем - поливинилпирролидом - вода
Гунько В.М., Зарко В.И., Туров В.В. и др.
Теор. и эксперим. химия, Vol: 37, No: 2
Можлива роль бiфуркованих водневих св`язкiв у формуваннi низькочастотних коливальних спектрiв амiнокислот