www.viniti.ru Всероссийский Институт Научной и Технической Информации
 

База данных PEIS-V больше не обновляется с 1 июня 2018г.

The PEIS-V database is no longer updated from June 1, 2018


Physics Electronic Information Service by VINITI

PEIS-V | Help

   Atoms and molecules.
      Geometry, rotation and vibration of molecules.
         Intramolecular fields of forces.
            Potential energy surfaces and curves.
A ground state potential energy surface for HONO based on a neural network with exponential fitting functions
Ekadashi Pradhan and Alex Brown
Phys. Chem. Chem. Phys., Vol: 19, No: 33 , published: 07 September 2017
A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds
Suvonil Sinha Ray, Anirban Ghosh, Anindita Shit, Rajat K. Chaudhuri and Sudip Chattopadhyay
Phys. Chem. Chem. Phys., Vol: 19, No: 33 , published: 07 September 2017
A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
Vinícius Vaz da Cruz, Emelie Ertan, Rafael C. Couto, Sebastian Eckert, Mattis Fondell, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette Pietzsch, Freddy F. Guimarães, Hans Ågren, Faris Gel'mukhanov, Michael Odelius, Alexander Föhlisch and Victor Kimberg
Phys. Chem. Chem. Phys., Vol: 19, No: 30 , published: 14 August 2017
Rotationally resolved electronic spectroscopy of the rotamers of 1,3-dimethoxybenzene
Michael Schneider, Martin Wilke, Marie-Luise Hebestreit, José Arturo Ruiz-Santoyo, Leonardo Álvarez-Valtierra, John T. Yi, W. Leo Meerts, David W. Pratt and Michael Schmitt
Phys. Chem. Chem. Phys., Vol: 19, No: 32 , published: 13 July 2017
Exploring the structure and photodissociation mechanism of the electronic states of iodocarbene, CHI: a theoretical contribution
Shimin Shan, Peiyuan Yan, Xiaomei Zhang, Shuang Yin, Xiang Yuan, Haifeng Xu and Bing Yan
Phys. Chem. Chem. Phys., Vol: 19, No: 27 , published: 23 June 2017
Competing pathways in the near-UV photochemistry of acetaldehyde
Benjamin W. Toulson, Kara M. Kapnas, Dmitry A. Fishman and Craig Murray
Phys. Chem. Chem. Phys., Vol: 19, No: 22 , published: 24 May 2017
Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrrole
Sergy Yu. Grebenshchikov and David Picconi
Phys. Chem. Chem. Phys., Vol: 19, No: 23 , published: 18 May 2017
Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions
Arseniy A. Otlyotov, Jan-Hendrik Lamm, Sebastian Blomeyer, Norbert W. Mitzel, Vladimir V. Rybkin, Yuriy A. Zhabanov, Natalya V. Tverdova, Nina I. Giricheva and Georgiy V. Girichev
Phys. Chem. Chem. Phys., Vol: 19, No: 20 , published: 14 May 2017
Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design
Alan R. Baggio, Daniel F. S. Machado, Valter H. Carvalho-Silva, Leonardo G. Paterno and Heibbe Cristhian B. de Oliveira
Phys. Chem. Chem. Phys., Vol: 19, No: 17 , published: 07 May 2017
Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission
S. Chandra Shekar, Sanjay Kumar Meena and R. S. Swathi
Phys. Chem. Chem. Phys., Vol: 19, No: 16 , published: 28 April 2017
Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach
Ana P. de Lima Batista, Antonio G. S. de Oliveira-Filho and Sérgio E. Galembeck
Phys. Chem. Chem. Phys., Vol: 19, No: 21 , published: 27 April 2017
Electronic spectroscopy of ethyl bromide probed by VUV photoabsorption and quantum chemical calculations
Aparna Shastri, Param Jeet Singh, Sunanda Krishnakumar, Asim Kumar Das and B. N. Raja Sekhar
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: a two-state story?
Aurelie Perveaux, Maxime Lorphelin, Benjamin Lasorne and David Lauvergnat
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene
Igor Lyskov, Horst Köppel and Christel M. Marian
Phys. Chem. Chem. Phys., Vol: 19, No: 5 , published: 07 February 2017
The driving force for Π-bond localization and bond alternation in trisannelated benzenes
Xuhui Lin, Zhenhua Chen and Wei Wu
Phys. Chem. Chem. Phys., Vol: 19, No: 4 , published: 28 January 2017
A full dimensional potential for H2O2 (X1A) covering all dissociation channels
Daniela V. Coelho and João Brandão
Phys. Chem. Chem. Phys., Vol: 19, No: 2 , published: 14 January 2017
An ab initio study of the ground and excited electronic states of the methyl radical
A. Zanchet, L. Bañares, M. L. Senent and A. García-Vela
Phys. Chem. Chem. Phys., Vol: 18, No: 48 , published: 28 December 2016
An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2
Jun Li, Richard Dawes and Hua Guo
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
Донорно-стабилизированные гермилиевые катионы. К схеме образования бисхелатных гермилиевых ионов на примере комплексов с лактамометильным (С,О)-хелатным лигандом — производных энантолактама
А. А. Корлюков, Е. А. Комиссаров, Е. П. Крамарова, А. Г. Шипов, Вад. В. Негребецкий, С. Ю. Быликин, Ю. И. Бауков
Изв. РАН. Сер. хим., Vol: 2016, No: 11 , published: 01 November 2016
Resonant multiphoton ionisation probe of the photodissociation dynamics of ammonia
Adam D. Smith, Hannah M. Watts, Edward Jager, Daniel A. Horke, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman and Russell S. Minns
Phys. Chem. Chem. Phys., Vol: 18, No: 40 , published: 28 October 2016
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 S1 ← S0 fluorescence excitation spectrum and structure of propanal in the S1 excited electronic state
I. A. Godunov, N. N. Yakovlev, R. V. Terentiev, D. V. Maslov and A. V. Abramenkov
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Vacuum ultraviolet photodissociation of hydrogen bromide
Shu Su, Yvonne Dorenkamp, Shengrui Yu, Alec M. Wodtke, Dongxu Dai, Kaijun Yuan and Xueming Yang
Phys. Chem. Chem. Phys., Vol: 18, No: 22 , published: 14 June 2016
Low-energy excited states of divanadium: a matrix isolation and MRCI study
Olaf Hübner and Hans-Jörg Himmel
Phys. Chem. Chem. Phys., Vol: 18, No: 21 , published: 07 June 2016
Origin of distinct structural symmetry of the neopentane cation in the ground electronic state compared to the methane cation
T. Mondal
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
The effects of symmetry and rigidity on non-adiabatic dynamics in tertiary amines: a time-resolved photoelectron velocity-map imaging study of the cage-amine ABCO
Liv B. Klein, Thorbjørn J. Morsing, Ruth A. Livingstone, Dave Townsend and Theis I. Sølling
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
Gianluca Del Frate, Fabio Bellina, Giordano Mancini, Giulia Marianetti, Pierpaolo Minei, Andrea Pucci and Vincenzo Barone
Phys. Chem. Chem. Phys., Vol: 18, No: 14 , published: 14 April 2016
Photodissociation dynamics of propyne at 193 nm: a trajectory surface hopping study
Subhendu Ghosh, Akshaya Kumar Rauta and Biswajit Maiti
Phys. Chem. Chem. Phys., Vol: 18, No: 11 , published: 21 March 2016
Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules
Johann V. Pototschnig, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 18, No: 8 , published: 28 February 2016
Potential energy surface of fluoroxene: experiment and theory
Iciar Uriarte, Patricia Écija, Lorenzo Spada, Eneko Zabalza, Alberto Lesarri, Francisco J. Basterretxea, José A. Fernández, Walther Caminati and Emilio J. Cocinero
Phys. Chem. Chem. Phys., Vol: 18, No: 5 , published: 07 February 2016
TD-DFT study of the light-induced spin crossover of Fe(III) complexes
Sergi Saureu and Coen de Graaf
Phys. Chem. Chem. Phys., Vol: 18, No: 2 , published: 14 January 2016
Femtosecond predissociation dynamics of the methyl radical from the 3pz Rydberg state
Garikoitz Balerdi, Joanne Woodhouse, Alexander Zanchet, Rebeca de Nalda, María L. Senent, Alberto García-Vela and Luis Bañares
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations
Bin-Bin Xie, Shu-Hua Xia, Xue-Ping Chang and Ganglong Cui
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
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
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model
Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie and Noel S. Hush
Phys. Chem. Chem. Phys., Vol: 17, No: 38 , published: 14 October 2015
Hyperconjugation in diethyl ether cation versus diethyl sulfide cation
Masato Morita, Yoshiyuki Matsuda, Tomoya Endo, Naohiko Mikami, Asuka Fujii and Kaito Takahashi
Phys. Chem. Chem. Phys., Vol: 17, No: 36 , published: 28 September 2015
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
Evidence for quantum effects in the predissociation of methylamine isotopologues
Michael Epshtein, Alexander Portnov and Ilana Bar
Phys. Chem. Chem. Phys., Vol: 17, No: 29 , published: 07 August 2015
Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation
Le Yu, Chao Xu and Chaoyuan Zhu
Phys. Chem. Chem. Phys., Vol: 17, No: 27 , published: 21 July 2015
Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase
Dariusz Grzegorz Piekarski, Rudy Delaunay, Sylvain Maclot, Lamri Adoui, Fernando Martín, Manuel Alcamí, Bernd A. Huber, Patrick Rousseau, Alicja Domaracka and Sergio Díaz-Tendero
Phys. Chem. Chem. Phys., Vol: 17, No: 26 , published: 14 July 2015
Ab initio study of the O4H+ novel species: spectroscopic fingerprints to aid its observation
F. George D. Xavier and Rámon Hernández-Lamoneda
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Metastable charge-transfer state of californium(III) compounds
Guokui Liu, Samantha K. Cary and Thomas E. Albrecht-Schmitt
Phys. Chem. Chem. Phys., Vol: 17, No: 24 , published: 28 June 2015
Direct observation of breaking of the intramolecular H-bond, and slowing down of the proton motion and tuning its mechanism in an HBO derivative
Noemí Alarcos, Mario Gutiérrez, Marta Liras, Félix Sánchez, Miquel Moreno and Abderrazzak Douhal
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
First principles potential for the cytosine dimer
Artür Manukyan and Adem Tekin
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
A general transformation to canonical form for potentials in pairwise interatomic interactions
Jay R. Walton, Luis A. Rivera-Rivera, Robert R. Lucchese and John W. Bevan
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Singlet ground state actinide chemistry with geminals
Paweł Tecmer, Katharina Boguslawski and Paul W. Ayers
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics
Heesun An, Heechol Choi, Yoon Sup Lee and Kyoung Koo Baeck
ChemPhysChem., Vol: 16, No: 7 , published: 19 May 2015
A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction
Jiuchuang Yuan, Di He and Maodu Chen
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
On the relation of energy and electron transfer in multidimensional chromophores based on polychlorinated triphenylmethyl radicals and triarylamines
Markus Steeger, Stefanie Griesbeck, Alexander Schmiedel, Marco Holzapfel, Ivo Krummenacher, Holger Braunschweig and Christoph Lambert
Phys. Chem. Chem. Phys., Vol: 17, No: 17 , published: 07 May 2015
Probing calculated O2+ potential-energy curves with an XUV-IR pump-probe experiment
Philipp Cörlin, Andreas Fischer, Michael Schönwald, Alexander Sperl, Tomoya Mizuno, Uwe Thumm, Thomas Pfeifer, and Robert Moshammer
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 91, No: 4 , published: 22 April 2015
The lowest triplet states of bridged cis-2,2′-bithiophenes – theory vs. experiment
Marcin Andrzejak, Dariusz W. Szczepanik and Łukasz Orzeł
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
Native like helices in a specially designed β peptide in the gas phase
Franziska Schubert, Kevin Pagel, Mariana Rossi, Stephan Warnke, Mario Salwiczek, Beate Koksch, Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler
Phys. Chem. Chem. Phys., Vol: 17, No: 7 , published: 21 February 2015
Properties and reactivities of nonheme iron(IV)–oxo versus iron(V)–oxo: long-range electron transfer versus hydrogen atom abstraction
Baharan Karamzadeh, Devendra Singh, Wonwoo Nam, Devesh Kumar and Sam P. de Visser
Phys. Chem. Chem. Phys., Vol: 16, No: 41 , published: 07 November 2014
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
Pursuit of quantum monodromy in the far-infrared and mid-infrared spectra of NCNCS using synchrotron radiation
Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia, Dennis W. Tokaryk, Stephen C. Ross and Brant E. Billinghurst
Phys. Chem. Chem. Phys., Vol: 16, No: 33 , published: 07 September 2014
Structural and spectroscopic characterization of E- and Z-isomers of azobenzene
Luís Duarte, Rui Fausto and Igor Reva
Phys. Chem. Chem. Phys., Vol: 16, No: 32 , published: 28 August 2014
A new exchange–correlation functional free of delocalization and static correlation errors
Yu Liu and Jianzhong Wu
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
Quantum chemical and matrix-IR characterization of CH3CN–BCl3: a complex with two distinct minima along the B–N bond potential
John P. Wrass, Daniel Sadowsky, Kaitlin M. Bloomgren, Christopher J. Cramer and James A. Phillips
Phys. Chem. Chem. Phys., Vol: 16, No: 31 , published: 21 August 2014
Dynamics of photodissociation of XeF2 in organic solvents
Greg T. Dunning, Thomas J. Preston, Andrew J. Orr-Ewing, Stuart J. Greaves, Gregory M. Greetham, Ian P. Clark and Michael Towrie
Phys. Chem. Chem. Phys., Vol: 16, No: 30 , published: 14 August 2014
Conical Intersections and Low-Lying Electronic States of Tetrafluoroethylene
J. Wayne Mullinax, Alexander Yu Sokolov, Henry F. Schaefer III
ChemPhysChem., Vol: 15, No: 11 , published: 04 August 2014
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
Tobias Schmidt, Eli Kraisler, Leeor Kronik and Stephan Kümmel
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Modelling excited states of weakly bound complexes with density functional theory
Edward A. Briggs and Nicholas A. Besley
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE
Christian Wiebeler, Christina A. Bader, Cedrik Meier and Stefan Schumacher
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Francesc Malet, André Mirtschink, Klaas J. H. Giesbertz, Lucas O. Wagner and Paola Gori-Giorgi
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
ortho-Hydroxylation of aromatic acids by a non-heme FeV[double bond, length as m-dash]O species: how important is the ligand design?
Azaj Ansari and Gopalan Rajaraman
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
A study on the photophysics of 9-amino-10-cyanoanthracene: probing its dual absorption and emission behavior
Sharmistha Dutta Choudhury, Sukumaran Muralidharan and Haridas Pal
Phys. Chem. Chem. Phys., Vol: 16, No: 23 , published: 21 June 2014
Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study
Hiroto Tachikawa
ChemPhysChem., Vol: 15, No: 8 , published: 01 June 2014
An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system
Johann V. Pototschnig, Martin Ratschek, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Exploring the electronic states of iodocarbyne: a theoretical contribution
Tiago Vinicius Alves and Fernando R. Ornellas
Phys. Chem. Chem. Phys., Vol: 16, No: 20 , published: 28 May 2014
Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
María E. Corrales, Vincent Loriot, Garikoitz Balerdi, Jesús González-Vázquez, Rebeca de Nalda, Luis Bañares, Ahmed H. Zewail
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Vibronic structures and dynamics of the predissociating dimethyl sulfide and its isotopomers (CH3SCH3, CD3SCD3, CH3SCD3) at the conical intersection
Jun-Ho Yoon, Kyung Chul Woo,  Sang Kyu Kim
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
A new calibration concept for a reproducible quantitative detection based on SERS measurements in a microfluidic device demonstrated on the model analyte adenine
Evelyn Kämmer, Konstanze Olschewski, Thomas Bocklitz, Petra Rösch, Karina Weber, Dana Cialla, Jürgen Popp
Phys. Chem. Chem. Phys., Vol: 16, No: 19 , published: 21 May 2014
Computational investigation of charge injection and transport properties of a series of thiophene–pyrrole based oligo-azomethines
Harikrishna Sahu, Aditya N. Panda
Phys. Chem. Chem. Phys., Vol: 16, No: 18 , published: 14 May 2014
The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective
Samantha Jenkins, Lluís Blancafort, Steven R. Kirk, Michael J. Bearpark
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method
S. Nouranian, M. A. Tschopp, S. R. Gwaltney, M. I. Baskes and M. F. Horstemeyer
Phys. Chem. Chem. Phys., Vol: 16, No: 13 , published: 07 April 2014
Exploring energy landscapes: from molecular to mesoscopic systems
Dwaipayan Chakrabarti, Halim Kusumaatmaja, Victor Rühle, David J. Wales
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
Kieran P. Somers, John M. Simmie, Wayne K. Metcalfe, Henry J. Curran
Phys. Chem. Chem. Phys., Vol: 16, No: 11 , published: 21 March 2014
New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations
Matthieu Sala, Oliver M. Kirkby, Stéphane Guérin and Helen H. Fielding
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Photodissociation of singlet oxygen in the UV region
Zahid Farooq, Dimitri A. Chestakov, Bin Yan, Gerrit C. Groenenboom, Wim J. van der Zande and David H. Parker
Phys. Chem. Chem. Phys., Vol: 16, No: 7 , published: 21 February 2014
Topological reaction sites – very strong chalcogen bonds
Esmail Alikhani, Franck Fuster, Bruno Madebene, Sławomir J. Grabowski
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–π interactions for graphene-based receptors
Cina Foroutan-Nejad, Radek Marek
Phys. Chem. Chem. Phys., Vol: 16, No: 6 , published: 14 February 2014
Fragmentation dynamics of the ethyl bromide and ethyl iodide cations: a velocity-map imaging study
Sara H. Gardiner, Tolga N. V. Karsili, M. Laura Lipciuc, Edward Wilman, Michael N. R. Ashfold, Claire Vallance
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Publisher's Note: Lifetimes of rovibrational levels of HD+ [Phys. Rev. A 89, 012513 (2014)]
Nikita Kirnosov, Keeper L. Sharkey, and Ludwik Adamowicz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 89, No: 2 , published: 05 February 2014
The Non-Ergodic Nature of Internal Conversion
Theis I. Sølling, Thomas S. Kuhlman, Anne B. Stephansen, Liv B. Klein, Klaus B. Møller
ChemPhysChem., Vol: 15, No: 2 , published: 03 February 2014
Tracking the stilbene photoisomerization in the S1 state using RASSCF
Gaia Tomasello, Marco Garavelli and Giorgio Orlandi  
Phys. Chem. Chem. Phys., Vol: 15, No: 45 , published: 07 December 2013
Ab initio non-adiabatic molecular dynamics
Enrico Tapavicza, Gregory D. Bellchambers, Jordan C. Vincent and Filipp Furche
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Spin–orbit and relativistic all-electron potential energy curves for the ground and low-lying excited states of AgAu
Davood Alizadeh, Zahra Jamshidi and Alireza Shayesteh
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
Kenichiro Saita, Michael G. D. Nix, Dmitrii V. Shalashilin
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray, Timothy Clark
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Time-resolved photoelectron spectroscopy of adenine and adenosine in aqueous solution
Franziska Buchner, Hans-Hermann Ritze, Jan Lahl, Andrea Lübcke
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations
Nidal Saleh, Samia Zrig, Thierry Roisnel, Laure Guy, Radovan Bast, Trond Saue, Benoît Darquié, Jeanne Crassous
Phys. Chem. Chem. Phys., Vol: 15, No: 26 , published: 14 July 2013
On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex
Yosra Ajili, Kamel Hammami, Nejm Eddine Jaidane, Mathieu Lanza, Yulia N. Kalugina, François Lique and Majdi Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
An ab initio variationally computed room-temperature line list for 32S16O3
Daniel S. Underwood, Jonathan Tennyson and Sergei N. Yurchenko
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation
O. Yazidi and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method
Patrick Meier, Greg Bellchambers, Julian Klepp, Frederick R. Manby and Guntram Rauhut
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
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
On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
Jan-Michael Mewes, Andreas Dreuw
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Comparing molecular photofragmentation dynamics in the gas and liquid phases
Stephanie J. Harris, Daniel Murdock, Yuyuan Zhang, Thomas A. A. Oliver, Michael P. Grubb, Andrew J. Orr-Ewing, Gregory M. Greetham, Ian P. Clark, Michael Towrie, Stephen E. Bradforth, Michael N. R. Ashfold  
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Potential energy surfaces for ground and excited electronic states of the CF3I molecule and their relevance to its A-band photodissociation
Aleksey B. Alekseyev, Heinz-Peter Liebermann, Robert J. Buenker
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Rovibrational states of ClHCl isotopologues up to high J: a joint theoretical and spectroscopic investigation
Peter Sebald, Rainer Oswald, Peter Botschwina, Kentarou Kawaguchi
Phys. Chem. Chem. Phys., Vol: 15, No: 18 , published: 14 May 2013
Theoretical Study of the Inversion Motion of the Ammonia Cation with Subfemtosecond Resolution for High-Harmonic Spectroscopy
Johann Förster, Alejandro Saenz
ChemPhysChem., Vol: 14, No: 7 , published: 10 May 2013
CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects
Seiji Tsuzuki, Tadafumi Uchimaru, Akihiro Wakisaka, Taizo Ono, Takaaki Sonoda
Phys. Chem. Chem. Phys., Vol: 15, No: 16 , published: 28 April 2013
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
Pressure and temperature dependent photolysis of glyoxal in the 355–414 nm region: evidence for dissociation from multiple states
Robert J. Salter, Mark A. Blitz, Dwayne E. Heard, Michael J. Pilling, Paul W. Seakins
Phys. Chem. Chem. Phys., Vol: 15, No: 17 , published: 07 April 2013
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
The natural orbital functional theory of the bonding in Cr2, Mo2 and W2
F. Ruipérez, M. Piris, J. M. Ugalde, J. M. Matxain
Phys. Chem. Chem. Phys., Vol: 15, No: 6 , published: 14 February 2013
Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method
Xiao Shan, David C. Clary
Phys. Chem. Chem. Phys., Vol: 15, No: 4 , published: 28 January 2013
Characterization of the MgO2+ dication in the gas phase: electronic states, spectroscopy and atmospheric implications
R. Linguerri, M. Hochlaf, M.-C. Bacchus-Montabonel, M. Desouter-Lecomte
Phys. Chem. Chem. Phys., Vol: 15, No: 3 , published: 21 January 2013
Unimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study
Baptiste Sirjean, René Fournet
Phys. Chem. Chem. Phys., Vol: 15, No: 2 , published: 14 January 2013
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
Toru Shiozaki, Clemens Woywod, Hans-Joachim Werner
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
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
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
Do primary nitrosamines form and exist in the gas phase? A computational study of CH3NHNO and (CH3)2NNO
Yizhen Tang, Michael Hanrath, Claus Jørgen Nielsen
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Modified Rosen-Morse potential-energy model for diatomic molecules
Guang-Dong Zhang, Jian-Yi Liu, Lie-Hui Zhang, Wen Zhou, and Chun-Sheng Jia
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 86, No: 6 , published: 18 December 2012
Electronic fluxes during large amplitude vibrations of single, double and triple bonds
Timm Bredtmann, Emanuel Hupf, Beate Paulus
Phys. Chem. Chem. Phys., Vol: 14, No: 44 , published: 28 November 2012
How are small endohedral silicon clusters stabilized?
Fabrice Avaltroni, Stephan N. Steinmann, Clémence Corminboeuf
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
A metastable He–O bond inside a ferroelectric molecular cavity: (HeO)(LiF)2
Wojciech Grochala
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy
Viktoras Dryza, Berwyck L. J. Poad, Evan J. Bieske
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Ultracold fluorine production via Doppler cooled BeF
Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 14, No: 43 , published: 21 November 2012
Competing 1πσ* mediated dynamics in mequinol: O–H versus O–CH3 photodissociation pathways
David J. Hadden, Gareth M. Roberts, Tolga N. V. Karsili, Michael N. R. Ashfold, Vasilios G. Stavros
Phys. Chem. Chem. Phys., Vol: 14, No: 38 , published: 14 October 2012
A push-and-pull model for allosteric anion binding in cage complexes
Johannes M. Dieterich, Guido H. Clever, Ricardo A. Mata
Phys. Chem. Chem. Phys., Vol: 14, No: 37 , published: 05 October 2012
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Vincenzo Barone, Alberto Baiardi, Malgorzata Biczysko, Julien Bloino, Chiara Cappelli, Filippo Lipparini
Phys. Chem. Chem. Phys., Vol: 14, No: 36 , published: 28 September 2012
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
A theoretical exploration of unexpected amineπ interactions
Ting Yang, Juan-Juan An, Xin Wang, De-Yin Wu, Wenbo Chen, John S. Fossey
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Shedding new light on the role of the Rydberg state in the photochemistry of aniline
Roman Spesyvtsev, Oliver M. Kirkby, Morgane Vacher and Helen H. Fielding
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Properties of poly(3-halidethiophene)s
Jordi Casanovas, David Aradilla, Jordi Poater, Miquel Solà, Francesc Estrany and Carlos Alemán
Phys. Chem. Chem. Phys., Vol: 14, No: 28 , published: 28 July 2012
Theoretical Study on the Photocyclization Mechanism of Diarylethenes with Transition-Metal Substituents
Makoto Hatakeyama, Satoshi Yokojima, Keiko Shinoda, Takashi Koike, Munetaka Akita,  Shinichiro Nakamura
Bull. Chem. Soc. Jpn., Vol: 85, No: 6 , published: 01 June 2012
Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations
James B. Robinson and Peter J. Knowles
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
The potential energy surface of isomerising disilyne
Mark M. Law, Jonathan T. Fraser-Smith and Carlo U. Perotto
Phys. Chem. Chem. Phys., Vol: 14, No: 19 , published: 21 May 2012
Нуклеогенные трехкоординированные катионы элементов 14-й группы
Т. А. Кочина, Е. Н. Синотова, Д. В. Вражнов, М. Г. Воронков
Изв. РАН. Сер. хим., Vol: 2012, No: 5 , published: 01 May 2012
Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes
Roberto Linguerri, Najia Komiha and Majdi Hochlaf
Phys. Chem. Chem. Phys., Vol: 14, No: 12 , published: 28 March 2012
Theoretical study of photo-physical properties of indolylmaleimide derivatives
ZiLong Zheng, Yi Zhao, Manabu Nakazono and Shinkoh Nanbu
Phys. Chem. Chem. Phys., Vol: 14, No: 9 , published: 07 March 2012
Probing structural evolution along multidimensional reaction coordinates with femtosecond stimulated Raman spectroscopy
Renee R. Frontiera, Chong Fang, Jyotishman Dasgupta and Richard A. Mathies
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature
Phuong H. Nguyen and Philippe Derreumaux
Phys. Chem. Chem. Phys., Vol: 14, No: 2 , published: 26 January 2012
Homolytic molecular dissociation in natural orbital functional theory
J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez and J. M. Ugalde
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach
Jacek Koput
Phys. Chem. Chem. Phys., Vol: 13, No: 45 , published: 05 December 2011
Post-modern valence bond theory for strongly correlated electron spins
David W. Small, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
A study of selected fragmentation paths of the ethyne dication: theory and experiment
R. Flammini, M. Satta, E. Fainelli,  L. Avaldi
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Lifetime of vibrational levels from Fourier grid calculations: RbCs example
B. E. Londoño, J. Mahecha, E. Luc-Koenig and A. Crubellier
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Spectroscopic analysis of the coupled 11Π, 23Σ+ (Ω = 0, 1), and b3Π (Ω = 0±, 1, 2) states of the KRb molecule using both ultracold molecules and molecular beam experiments
Jin-Tae Kim, Yonghoon Lee, Bongsoo Kim, Dajun Wang, William C. Stwalley, Phillip L. Gould and Edward E. Eyler
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations
Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part II. Femtosecond spectroscopy and spectra assignments
Christian Giese, Frank Stienkemeier, Marcel Mudrich, Andreas W. Hauser and Wolfgang E. Ernst
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Trapping molecular ions formed via photo-associative ionization of ultracold atoms
Scott T. Sullivan, Wade G. Rellergert, Svetlana Kotochigova, Kuang Chen, Steven J. Schowalter and Eric R. Hudson
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold Rb2 molecules in the v′′ = 0 level of the a3Σ+u state via blue-detuned photoassociation to the 13Πg state
M. A. Bellos, D. Rahmlow, R. Carollo, J. Banerjee, O. Dulieu, A. Gerdes, E. E. Eyler, P. L. Gould and W. C. Stwalley
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects
Michał Tomza, Filip Pawłowski, Małgorzata Jeziorska, Christiane P. Koch and Robert Moszynski
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation of ultracold metastable RbCs molecules by short-range photoassociation
C. Gabbanini and O. Dulieu
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Deeply bound cold caesium molecules formed after 0g resonant coupling
H. Lignier, A. Fioretti, R. Horchani, C. Drag, N. Bouloufa, M. Allegrini, O. Dulieu, L. Pruvost, P. Pillet and D. Comparat
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Molecular spectroscopy for ground-state transfer of ultracold RbCs molecules
Markus Debatin, Tetsu Takekoshi, Raffael Rameshan, Lukas Reichsöllner, Francesca Ferlaino, Rudolf Grimm, Romain Vexiau, Nadia Bouloufa, Olivier Dulieu and Hanns-Christoph Nägerl
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Electronic states and spin-forbidden cooling transitions of AlH and AlF
Nathan Wells and Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Prospects for ultracold carbon via charge exchange reactions and laser cooled carbides
Nathan Wells and Ian C. Lane
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Formation and dynamics of van der Waals molecules in buffer-gas traps
Nathan Brahms, Timur V. Tscherbul, Peng Zhang, Jacek Kłos, Robert C. Forrey, Yat Shan Au, H. R. Sadeghpour, A. Dalgarno, John M. Doyle and Thad G. Walker
Phys. Chem. Chem. Phys., Vol: 13, No: 42 , published: 14 November 2011
Doubly-charged ions in the planetary ionospheres: a review
Roland Thissen, Olivier Witasse, Odile Dutuit, Cyril Simon Wedlund, Guillaume Gronoff and Jean Lilensten
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Calcium-containing diatomic dications in the gas phase
Tiago Vinicius Alves, Willian Hermoso, Klaus Franzreb and Fernando R. Ornellas
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Metastable ClO2+ and ClO3+ ions in the gas phase: a combined theoretical and mass spectrometric investigation
V. Brites, K. Franzreb and M. Hochlaf
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Electronic structure and lifetimes of GaX2+ (X = N, O, F) in the gas phase. Unraveling stability trends
Inés Corral, Alicia Palacios and Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Metastable states in NO2+ probed with Auger spectroscopy
R. Püttner, V. Sekushin, H. Fukuzawa, T. Uhlíková, V. Špirko, T. Asahina, N. Kuze, H. Kato, M. Hoshino, H. Tanaka, T. D. Thomas, E. Kukk, Y. Tamenori, G. Kaindl and K. Ueda
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Jörg Behler
Phys. Chem. Chem. Phys., Vol: 13, No: 40 , published: 06 November 2011
An intramolecular charge/electron transfer chemiluminescence mechanism of oxidophenyl-substituted 1,2-dioxetane
Chizuko Tanaka, Jiro Tanaka and Masakatsu Matsumoto
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Конформационный анализ полиметилзамещенных 1,3,2-диоксаборинанов
Кузнецов В.В.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
Реакционная способность аммиака в ацилировании 4-нитрофениловым эфиром бензойной кислоты в системе вода-2-пропанол
Кочетова Л.Б., Калинина Н.В., Курицын Л.В., Кустова Т.П.
Ж. общ. химии, Vol: 81, No: 10 , published: 09 October 2011
[MLn]2+ doubly charged systems: modeling, bonding, life times and unimolecular reactivity
Inés Corral and Manuel Yáñez
Phys. Chem. Chem. Phys., Vol: 13, No: 33 , published: 14 September 2011
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
Waldemar Hujo and Stefan Grimme
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
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
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
Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part I. Static aspects
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation
Weiwei Wang, Jingshuang Dang, Xiang Zhao
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Position matters: competing O–H and N–H photodissociation pathways in hydroxy- and methoxy-substituted indoles
Thomas A. A. Oliver, Graeme A. King, Michael N. R. Ashfold
Phys. Chem. Chem. Phys., Vol: 13, No: 32 , published: 28 August 2011
Theoretical studies on ClOO — electronic spectra, ionization potential, and electron affinity
Friedrich Grein
Can. J. Phys., Vol: 89, No: 8 , published: 14 August 2011
Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
Alexander Schubert, Volker Engel
Z. phys. Chem., Vol: 225, No: 6-7 , published: 08 August 2011
The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals
W. Carl Lineberger and Weston Thatcher Borden
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
Towards experimental determination of conical intersection properties: a twin state based comparison with bound excited states
Shmuel Zilberg and Yehuda Haas
Phys. Chem. Chem. Phys., Vol: 13, No: 25 , published: 07 July 2011
A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ab initio potential energy surface and its empirical valence bond model
Kohei Ando, Shigehiko Hayashi and Shigeki Kato
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Vibrational properties of noble gas endohedral fullerenes
Fanica Cimpoesu, Seitaro Ito, Hidekazu Shimotani, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Efficient and robust strong-field control of population transfer in sensitizer dyes with designed femtosecond laser pulses
Johannes Schneider, Matthias Wollenhaupt, Andreas Winzenburg, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 19 , published: 20 May 2011
Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces
Stefan Knippenberg, Maksim Kunitski, Andreas Dreuw
Z. phys. Chem., Vol: 225, No: 5 , published: 06 May 2011
The predicted spectrum of the hypermetallic molecule MgOMg
B. Ostojić, P. R. Bunker, P. Schwerdtfeger, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 16 , published: 29 April 2011
Electronic structure calculations of low-lying electronic states of O3
Huixian Han, Bingbing Suo, Daiqian Xie et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 7 , published: 18 February 2011
Dissociative electron attachment to NO probed by velocity map imaging
Dhananjay Nandi, Vaibhav S. Prabhudesai, B. M. Nestmann, et al.
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
Theoretical analysis based on X–H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X–H ···π complexes
Oscar Donoso-Tauda, Pablo Jaque, Juan C. Santos
Phys. Chem. Chem. Phys., Vol: 13, No: 4 , published: 28 January 2011
1'-фталазинилгидразон 2-ацетилбензимидазола и его комплексы с переходными металлами
Попов Л. Д., Левченков С.И., Щербаков И.Н. et al
Ж. общ. химии, Vol: 80, No: 12 , published: 28 December 2010
Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2 (L = H2O, Free): Broken Symmetry Approach
Yusuke Kataoka, Yasutaka Kitagawa, Toru Saito et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 12 , published: 15 December 2010
Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH2BrI+
Jesús González-Vázquez, Leticia González, Sarah R. Nichols et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Combining density-functional theory and density-matrix-functional theory
Daniel R. Rohr, Julien Toulouse, and Katarzyna Pernal
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 5 , published: 01 November 2010
New basis sets for the evaluation of interaction energies: an ab initio study of the He–He, Ne–Ne, Ar–Ar, He–Ne, He–Ar and Ne–Ar van der Waals complex internuclear potentials and ro-vibrational spectra
Angelika Baranowska, Silvia Bouzón Capelo, Berta Fernández
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
Pentaatomic planar tetracoordinate carbon molecules [XCAl3q] (X,q) = (B,−2), (C,−1), (N,0)] with C–X multiple bonding
Zhong-hua Cui, Chang-bin Shao, Si-meng Gao et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 41 , published: 29 October 2010
The role of aromatic interactions in the structure and energetics of benzyl ketones
Lima Carlos F.R.A.C./Sousa Carlos A.D./Rodriguez-Borges Jose E./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S01A1—S11A2 vibronic transitions of romaldehyde
Lin Chih-Kai/Li Ming-Chung/Yamaki Masahiro/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 37 , published: 01 October 2010
Конформационный анализ 2-метил-5-нитро-1,3,2-диоксаборинана
Валиахметова О.Ю./Бочкор С.А./Кузнецов В.В.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Изучение внутреннего вращения радикального центра в н-алкильных радикалах
Туровцев В.В./Орлов Ю.Д.
Ж. общ. химии, Vol: 80, No: 4 , published: 24 September 2010
Anomalous H/D Isotope Effect on 35Cl NQR Frequencies and H/D Isotope Effect on 1H MAS NMR Spectra in Pyrrolidinium p-Chlorobenzoate
Ryo Nakano, Hisashi Honda, Taiki Kimura et al.
Bull. Chem. Soc. Jpn., Vol: 83, No: 9 , published: 15 September 2010
Об оценках потенциала взаимодействия между двумя атомами
Малышев В.А./Минлос Р.А.
Теор. и мат. физ., Vol: 162, No: 3 , published: 10 September 2010
Потенциальные энергии квазимолекулы Na{**}+He
Голубков Г.В./Голубков М.Г.
Хим. физ., Vol: 29, No: 3 , published: 07 September 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
Photophysical and structural properties of the fluorescent nucleobase analogues of the tricyclic cytosine (tC) family
Preus Soren/Kilsa Kristine/Wihelmsson L. Marcus/Albinsson Bo
Phys. Chem. Chem. Phys., Vol: 12, No: 31 , published: 30 July 2010
Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups
Badaeva Ekaterina/Albert Victor V./Kilina Svetlana/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 31 , published: 30 July 2010
pH-controlled twisted intramolecular charge transfer (TICT) excited state via changing the charge transfer directrion
Zhao Guang-Jiu/Han Ke-Li
Phys. Chem. Chem. Phys., Vol: 12, No: 31 , published: 30 July 2010
Моделирование эмиссионных спектров газоразрядной плазмы смеси криптон/ксенон
Логинов А.В.
Оптика и спектроскопия, Vol: 109, No: 5 , published: 21 July 2010
Расчет спектроскопических постоянных и радиационных параметров для электронных переходовA1Σ+u-X1Σg и B1Πu-X1Σ+g димера натрия
Смирнов А.Д
Оптика и спектроскопия, Vol: 109, No: 5 , published: 21 July 2010
Microwave spectroscopy of the Ne—OH(2Πi) complex and three-dimensional intermolecular potentials
Sumiyoshi Yoshihiro/Funahara Ippei/Sato Kazuya/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Analysis of the FASSST rotational spectrum of NCNCS in view of quantum monodromy
Winnwewisser Brenda P./Winnewisser Manfred/Medvedev Ivan R./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Электронная структура и спектр катиона эндофуллерена Ce@C60+
Красилов А.В./Зон Б.А.http://elibrary.ru/item.asp?id=15524002
Оптика и спектроскопия, Vol: 109, No: 6 , published: 29 June 2010
A four-dimensional compound-model morphed potential for the OC:HBr complex
Rivera-Rivera Luis A./Lucchese Robert R./Bevan John W.
Phys. Chem. Chem. Phys., Vol: 12, No: 26 , published: 25 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
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
Reversible photoswitching between nitrito-N and nitrito-O isomers in trans-[Ru(py)4(NO2)2]
Schaniel Dominik/Mockus Nicholas/Woike Theo/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 23 , published: 04 June 2010
Радиохимическое изучение взаимодействия нуклеогенных диэтилгермилиевых ионов с метил-трет-бутиловым эфиром
Мялочкин Д.Л., Кочина Т.А., Вражнов Д.В. и др.
Ж. общ. химии, Vol: 80, No: 11 , published: 25 May 2010
CrRb: A molecule with large magnetic and electric dipole moments
Z. Pavlović, H. R. Sadeghpour, R. Côté, and B. O. Roos
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 81, No: 5 , published: 21 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
Exploring the sloped-topeaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
Asturiol David/Lasorne Benjamin/Woth Graham A./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Multireference perturbation theory can predict a false ground state
Camacho Cristopher/Cimiraglia Renzo/Witek Henryk A.
Phys. Chem. Chem. Phys., Vol: 12, No: 19 , published: 07 May 2010
Analogue of oscillation theorem for nonadibatic diatomic states: application to the A 1Σ+ and b3Π states of KCs
Pupyshev V.I./Pazuyk E.A./Stolarov A.V./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Results and perspectives of the MO—VB method. Application examplex on the He2 and the LiH—He complexes
Cagnoni Fausto/Raimondi Mario
Phys. Chem. Chem. Phys., Vol: 12, No: 16 , published: 16 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
Поверхнi потенцiальноi енергii основного та збуджених станiв молекули {11}BH у мультиреференснiй теорii зв'язаних кластерiв
Клiменко Т.О./Iванов В.В./Лях Д.I.
Укр. фiз. ж., Vol: 55, No: 6 , published: 17 February 2010
Resistive memories based on Rose Bengal and related xanthene derivatives: insights from modeling charge transport properties
Fazzi Daniele/Castiglioni Chiara/Negri Fabrizia
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
πσ* excited states in molecular photochemistry
Ashfold Michael N.R./King Graeme A./Murdock Daniel/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 6 , published: 05 February 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
Моделирование колебательных уровней энергии метана из построенной ab initio поверхности потенциальной энергии
Никитин А.В.
Оптика и спектроскопия, Vol: 106, No: 2 , published: 20 December 2009
Неэмпирический расчет спектроскопических свойств TiF{_-}
Скрипников Л.В./Петров А.Н./Мосягин Н.С./и др.
Оптика и спектроскопия, Vol: 106, No: 6 , published: 19 December 2009
Двухъядерный атом _- связанное состояние протона и тяжелого атома
Чалый В.П./Гуревич В.Л./Погорельский М.Ю.
Ж. техн. физ., Vol: 79, No: 2 , published: 03 December 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
Строение молекулы LuBr[3] по данным синхронного электронографического и масс-спектрометрического эксперимента
Гиричева Н.И./Шлыков С.А./Гиричев Г.В./и др.
Ж. структур. химии, Vol: 50, No: 2 , published: 26 November 2009
Строение молекул ErCl[3] и YbCl[3] по данным синхронного электронографического и масс-спектрометрического эксперимента
Гиричева Н.И./Шлыков С.А./Гиричев Г.В./и др.
Ж. структур. химии, Vol: 50, No: 2 , published: 26 November 2009
Двухъямный потенциал FeO как результат перераспределения спиновой плотности
Горностаева О.В./Шаталов В.М./Пашкевич Ю.Г.
Письма в ЖЭТФ, Vol: 89, No: 3-4 , published: 25 November 2009
Theoretical calculation of the electronic states with spin-orbit effects of the molecule LiCs
Elkork N./Houalla D./Korek M.
Can. J. Phys., Vol: 87, No: 10 , published: 31 August 2009
Theoretical electronic investigation of the low-lying electronic states of the LuF molecule
Hamade Y./Haher F./Chouelb M./Monteil Y.
Can. J. Phys., Vol: 87, No: 11 , published: 31 August 2009
Principal component analysis of pontential energy surfaces of large clusters: allowing the practical calculation of the master equation
Panahi Nima Shariat/Berry R.S.
Phys. Chem. Chem. Phys., Vol: 11, No: 48 , published: 10 August 2009
Correlated fine structure branching ratios arising from state-selected predissociation of ClO (A2Π3/2)
Dooley Kristin/Grubb Michael P./Geidosch Justine/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 23 , published: 05 August 2009
Conformational preference of a chiral terpene: vibrational circular dichroism (VCD), infrared and Raman study of S-(−)-limonene oxide
Moreno Juan Ramon Aviles/Urena Francisco Partal/Gonzalez Juan Jesus Lopez
Phys. Chem. Chem. Phys., Vol: 11, No: 14 , 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
Electronic spectroscopy of the Au-Xe complex
Plowright Richard J./Watkins Mark J./Gardner Adrian M./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 10 , published: 05 August 2009
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
Janesko Benjamin G./Scuseria Gustavo E.
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
Multiscale modeling of emergent materials: biological and soft matter
Murtola Teemu/Bunker Alex/Vattulainen Ilpo/et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 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
A matrix isolation and computational study of the [C, N, F, S] isomers
Tibor Pasinszki, Gábor Bazsó, Melinda Krebsz and György Tarczay
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Systematic trends in electronic properties of alkali hydrides
Aymar Mireille/Deigmayr Johannes/Dulieu Olivier
Can. J. Phys., Vol: 87, No: 5 , published: 10 May 2009
Молекулярная и кристаллическая структура двух фаз 1-фторсилатрана. Особенности распределения электронной плотности
Корлюков А.А./Антипин М.Ю./Бузин М.И./и др.
Ж. структур. химии, Vol: 50, No: 5 , published: 05 May 2009
Computational study of excited-state intramolecular-proton-transfer of o-hydroxybenzaldehyde and its derivatives
Nagaoka Shin-ichi/Teramae Hiroyuki/Nagashima Umpei
Bull. Chem. Soc. Jpn., Vol: 82, No: 5 , published: 29 January 2009
Solution of the fully-mixed-state problem: Direct deperturbation analysis of the A  1Sigma+b  3Pi complex in a NaCs dimer
J. Zaharova, M. Tamanis, R. Ferber, A. N. Drozdova, E. A. Pazyuk, and A. V. Stolyarov
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 1 , published: 20 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
Исследование структурной и термодинамической устойчивости пентакоординированных соединений азота NF[2]X[3] (X=H, Cl, Br): расчеты ab initio
Гетманский И.В./Миняев Р.М.
Ж. структур. химии, Vol: 49, No: 6 , published: 07 December 2008
Expereimental and theoretical study of helium broadening and shift of HCO+ rotational lines
Buffa G./Dore L./Tiniti F./Meuwly M.
ChemPhysChem., Vol: 9, No: 15 , published: 30 November 2008
Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohyxylidene
Perez-Hernandez G./Gonzalez L./Serrano-Andres L.
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
Long-wavelength fluorescence from 2-aminopurine-nucleobase dimers in DNA
Bonnist Elanor Y.M./Jones Anita C.
ChemPhysChem., Vol: 9, No: 8 , published: 19 November 2008
Интерференционные эффекты в процессах резонансного возбуждения 1s_!_p{*} молекулы NO
Демехин Ф.В./Омельяненко Д.В./Сухоруков В.Л./и др.
Ж. структур. химии, Vol: 49, No: прил. , published: 16 November 2008
Обратная задача в теории XANES
Мигаль Ю.Ф.
Ж. структур. химии, Vol: 49, No: прил. , published: 16 November 2008
A valence bond study of the low-lying states of the NF molecule
Su Peifeng/Wu Wei/Shaik Sason/Hiberty Philippe C.
ChemPhysChem., Vol: 9, No: 10 , published: 09 November 2008
Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme
Rubes M./Bludsky O./Nachtigall P.
ChemPhysChem., Vol: 9, No: 12 , published: 06 November 2008
Photodissociation of dibromo-benzenes at 266 nm by the velocity imaging technique
Zhang X.-P./Wei Z.-R./Lee W.-B./et al.
ChemPhysChem., Vol: 9, No: 12 , published: 06 November 2008
Локальная динамика полиэфиримидов: конформационные зонды, ИК-фурье-спектры, квантово-химические расчеты
Камалова Д.И./Колядко И.М./Ремизов А.Б./и др.
Ж. физ. химии, Vol: 82, No: 12 , published: 02 November 2008
Multireference configuration interaction studies of HCBr
Burrill Sonya/Grein Friedrich
Can. J. Phys., Vol: 86, No: 11 , published: 02 November 2008
A full-dimensional quantum dynamical study of the vibrational ground state of H[3]O[2{-}] and its isotopomers
Yang Y./Kuhn O.
Z. phys. Chem., Vol: 222, No: 8-9 , published: 29 October 2008
Theoretical study with spin-ortib effects and electronic transition moment calculation of the ion NaCs
Korek M./Badreddine K.Allouche A.R.
Can. J. Phys., Vol: 86, No: 8 , published: 28 October 2008
Potential-energy curves of the CH radical molecule under spin-orbit coupling
Song Chengqun/Han Huilei/Zhang Yunguang/et al.
Can. J. Phys., Vol: 86, No: 10 , published: 28 October 2008
Неэмпирическое исследование ровибронных энергий молекулярного иона CH[2]{+}
Соломоник В.Г./Ячменев А.Ю.
Оптика и спектроскопия, Vol: 104, No: 6 , published: 23 October 2008
Топология потенциальной поверхности основного состояния системы бутен-атом золота
Пичугина Д.А./Шестаков А.Ф./Кузьменко Н.Е.
Изв. РАН. Сер. хим., Vol: 2008, No: 7 , published: 07 July 2008
Direct ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom
Sun Hao/He Hongqiang/Liu Jingyao/et al.
ChemPhysChem., Vol: 9, No: 6 , published: 19 June 2008
Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations
Pirani Fernando/Brizi Simona/Roncaratti Luiz F./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 36 , 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
Potential energy surface and quantum dynamics study of rovibrational states for HO3 (X2A'')
Braams Bastiaan J./Yu Hua-Gen
Phys. Chem. Chem. Phys., Vol: 10, No: 21 , published: 09 June 2008
Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH
Schr~:oder Markus/Carreon-Macedo Jose-Luis/Brown Alex
Phys. Chem. Chem. Phys., Vol: 10, No: 6 , published: 09 June 2008
Theoretical study of the ArH+ photodissociation
Alekseyev Aleksey B.\Liebermann Heinz-Peter\Buenker Robert J.
Phys. Chem. Chem. Phys., Vol: 9, No: 37 , published: 28 May 2008
Experimental and theoretical study of the electronic spectrum of BeAl
Merritt Jeremy M./Bondybey Vladimir E./Heaven Michael C.
Phys. Chem. Chem. Phys., Vol: 10, No: 35 , published: 20 May 2008
Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited
Camacho Cristopher/Yamamoto Shigeyoshi/Witek Henryk A.
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
An analytical potential energy function to model protonated peptide soft-landing experiments. The CH3NH3+/CH4 interactions
Deb Bipasha/Hu Wenfang/Song Kihyung/Hase William L.
Phys. Chem. Chem. Phys., Vol: 10, No: 31 , published: 20 May 2008
SACM/CT Study of the dissociation/recombination dynamics of hydrogen peroxide on an ab initio potential energy surface
Part II. Specific rate constants k(E,J), thermal rate constants k(T), and lifetime distributions
Troe J./Ushakov V.G.
Phys. Chem. Chem. Phys., Vol: 10, No: 26 , published: 20 May 2008
A microwave spectroscopic and quantum chemical study of propa-1,2-dienyl selenocyanate (H2[double bond, length as m-dash]C[double bond, length as m-dash]CHSeC[triple bond, length as m-dash]N) and cyclopropyl selenocyanate (C3H5SeC[triple bond, length as m-dash]N)
Mokso Rajmund/Mollendal Harald/Guillemin Jean-Claude
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
The ionization energy of Be2, and spectroscopic characterization of the (1)3Σ+u, (2)3Πg, and (3)3Πg states
Merritt Jeremy M./Kaledin Alexey I./Bondybey Vladimir E./Heaven Michael C.
Phys. Chem. Chem. Phys., Vol: 10, No: 27 , published: 20 May 2008
Dynamical interrogation of the hydration cage of bromine in single crystal calthrate hydrates versus water
Goldschleger I.U./Kerenskaya G./Senekerimyan V./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 48 , published: 19 May 2008
Orientational dynamics of a charge transfer complex in cyclodextrin cavity as receptor
Sahoo D./Chakravorti S.
Phys. Chem. Chem. Phys., Vol: 10, No: 38 , published: 19 May 2008
Совместный анализ данных PFOODR-спектроскопии по состояниям a{3}_S[u]{+}, 2{3}_P[g], 2{3}_S[g]{+}, 3{3}_P[g] и 4{3}_S[g]{+} молекулы K[2]
Совков В.Б.\Иванов В.С.\Li D.\и др.
Оптика и спектроскопия, Vol: 103, No: 5 , published: 15 May 2008
Characterization of a shallow-bound 0+ valence state of I2 using emission from the D 0u+ (3P2) and F" 0u+ (1D2) ion-pair states populated by amplified spontaneous emission
Ridley Trevor\Lawley Kenneth P.\Donovan Robert J.\Alekseev Vadim A.
Phys. Chem. Chem. Phys., Vol: 9, No: 44 , published: 14 May 2008
A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6
Villaume Sebastien\Strich Alain\Daniel Chantal\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 46 , published: 14 May 2008
Induction effects in metal cation-benzene complexes
Soteras Ignacio/Orozco Modesto/Luque F. Javier
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
MRCI potential curves and analytical potential energy functions of the low-lying excited states ({1}~I~I, {3}~I~I) of ZnHg
Gao Feng\Yang Chuan-Lu\Zhang Xiao-Yan
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
Интеркомбинационная конверсия дублет-квартет в отрицательных молекулярных ионах с аномально большим временем жизни
Хвостенко О.Г.\Туймедов Г.М.\Джемилев У.М.
Докл. РАН, Vol: 414, No: 6 , published: 25 April 2008
Гексакоординированные атомы углерода и азота в протяженных борорганических каркасных структурах
Миняев Р.М.\Стариков А.Г.\Авакян В.Е.\Минкин В.И.
Докл. РАН, Vol: 416, No: 4 , published: 25 April 2008
Chirp-driven vibrational distribution in transition metal carbonyl complexes
Gollub C.\Korff B.M.R.\Kompa K.L.\De Vivie-Riedle R.
Phys. Chem. Chem. Phys., Vol: 9, No: 3 , published: 24 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
Масштабирующие множители как эффективные параметры для коррекции неэмпирического силового поля
Краснощеков С.В.\Степанов Н.Ф.
Ж. физ. химии, Vol: 81, No: 4 , published: 14 April 2008
p,_p-Взаимодействие по результатам расчетов ab initio. ~I~I~I. Взаимодействие эфирного атома кислорода с двойной связью
Фешин В.П.\Фешина Е.В.
Ж. общ. химии, Vol: 76, No: 6 , published: 11 April 2008
_p,p-Взаимодействие по результатам расчетов ab initio. ~I~V. Взаимодействие эфирного атома кислорода с карбонильной группоЙ
Фешин В.П.\Фешина Е.В.
Ж. общ. химии, Vol: 76, No: 6 , published: 11 April 2008
Многофотонные масс-спектры молекул XeKr в области возбужденных атомов Xe{*}6p_(5/2_)[2, 3]
Ходарковский М.А.\Беляева А.А.\Ракчеева Л.П.\и др.
Оптика и спектроскопия, Vol: 102, No: 6 , published: 11 April 2008
Pure rotational spectra of PbSe and PbTe: potential function, Born-Oppenheimer breakdown, field shift effect and magnetic shielding
Giuliano Barbara M./Bizzocchi Luca/Cooke Stephen/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 15 , published: 11 April 2008
Ab initio large-amplitude quantum-tunneling dynamics in vinyl radical: a vibrationally adiabatic approach
Nesbitt David J./Dong Feng
Phys. Chem. Chem. Phys., Vol: 10, No: 15 , published: 11 April 2008
Investigation of analytic potential energy function, harmonic frequency and vibrational levels for the 2 {3}_S[g]{+} state of spin-aligned dimer {7}Li[2]
Shi Den-Heng\Sun Jin-Feng\Ma Heng\Zhu Zun-Lue
Acta phys. sin., Vol: 56, No: 4 , published: 10 April 2008
How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-π and π-π interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer
Tekin Adem\Jansen Georg
Phys. Chem. Chem. Phys., Vol: 9, No: 14 , published: 10 April 2008
Statistical modelling of NH+/ND++H2/HD/D2 branching ratios
Frankcombe Terry J./Nyman Gunnar
Phys. Chem. Chem. Phys., Vol: 10, No: 20 , published: 08 April 2008
Theoretical study with rovibrational and electronic transition moment calculation of the ion LiCs
Korek M.\Moghrabi A.M.\Allouche A.R.\Fr~1econ M. Aubert
Can. J. Phys., Vol: 84, No: 11 , published: 05 April 2008
Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance
Barbatti Mario/Ruckenbauer Matthisas/Szymczak Jaroslaw J./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 4 , published: 03 April 2008
Конформации полипептидов глицина
Якубович А.В.\Соловьев И.А.\Соловьев А.В.\Грайнер В.
Хим. физ., Vol: 25, No: 7 , published: 01 April 2008
Conical intersections involving the dissociative 1πσ* state in 9H-adenine. A quantum chemical ab initio study
Chung Wilfredo Credo\Lan Zhneggang\Ohtsuki Yukiyoshi\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 17 , 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
Квантовохимическое исследование димера трифторацетата серебра
Тарасов Ю.И./Бажанова З.Г./Ковтун Д.М./и др.
Ж. структур. химии, Vol: 49, No: 2 , published: 26 March 2008
Photophysics of eumelanin: ab initio studies on the electronic spectroscopy and photochemistry of 5,6-dihydroxyindole
Sobolewski A.L.\Domcke W.
ChemPhysChem., Vol: 8, No: 5 , published: 20 March 2008
Ferric and ferrous iron in nitroso-myoglobin: computer simulations of stable and metastable states and their infrared spectra
Nutt D.R.\Meuwly M.
ChemPhysChem., Vol: 8, No: 4 , published: 20 March 2008
Forward and backward pericyclic photochemical reactions have intermediates in common, yet cyclobutenes break the rules
Fuβ W.\Schmid W.E.\Trushin S.A.\et al.
ChemPhysChem., Vol: 8, No: 4 , published: 20 March 2008
Torsional anharmonicity in transition state theory calculations
Sturdy Yvette K.\Clary David C.
Phys. Chem. Chem. Phys., Vol: 9, No: 19 , published: 20 March 2008
Excited states of thiophene: ring opening as deactivation mechanism
Salzmann Susanne/Kleinschmidt Martin/Tatchen Jorg/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 3 , published: 03 March 2008
Ultrafast dynamics in thiophene investigated by femtosecond pump probe photoelectron spectroscopy and theory
Wiekauf R./Lehr L./Schlag E.W./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 3 , published: 03 March 2008
A matrix isolation study on Ac-Gly-NHMe and Ac-L-Ala-NHMe, the simplest chiral and achiral building blocks of peptides and proteins
Pohl Gabor\Perczel Andras\Vass Elemer\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 33 , published: 02 March 2008
The structure and potential energy function of B[2]C({1}A[1]) and BC[2]({2}A_")
Liu Yu-Fang\Han Xiao-Qing\L~:u Guang-Shen\Sun Jin-Feng
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Multi-reference configuration interaction study on analytical potential energy function and spectroscopic constants of XO{n} (X=S, Cl; n=0; _+1)
Qian Qi\Yang Chuan-Lu\Gao Feng\Zhang Xiao-Yan
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Theoretical study of the potential energy surface and differential scattering cross sections of He-I~I complex
Yu Chu-Ri\Feng Er-Yin\Cheng Xin-Lu\Yang Xiang-Dong
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Investigation of analytic potential energy function, vibrational levels and intertial rotation constants for the 2 {3}_P[u] state of spin-aligned dimer {7}Li[2]
Shi De-Heng\Sun Jin-Feng\Liu Yu-Fang\et al.
Acta phys. sin., Vol: 56, No: 8 , published: 01 March 2008
Об определении потенциальных функций молекул H[2]CO, PH[3] и CH[4] на основе экспериментальных данных
Бехтерева Е.С.
Изв. вузов. Физ., Vol: 51, No: 2 , published: 11 February 2008
Особенности строения молекул производных силана и дисилана
Ежов Ю.С.
Ж. физ. химии, Vol: 82, No: 2 , published: 10 February 2008
Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B {1}_P of {7}LiH
Shi De-Heng\Liu Yu-Fang\Sun Jin-Feng\et al.
Chin. Phys., Vol: 15, No: 12 , published: 04 February 2008
Structure and analytic potential energy function for the ground state of SiO[2] molecule
Wu Dong-Lan\Cheng Xin-Lu\Yang Xiang-Dong\et al.
Acta phys. sin., Vol: 56, No: 1 , published: 27 January 2008
Potential energy function of CrH{n} (n=0, +1, +2)
Huang Ping\Zhu Zheng-He
Acta phys. sin., Vol: 55, No: 12 , published: 21 January 2008
Electronic states of the ultramarine chromophore S[3]{_-}
Linguerri Roberto/Komiha Najia/Fabian J~:urgen/Rosmus Pavel
Z. phys. Chem., Vol: 222, No: 1 , published: 16 January 2008
Об определении внутримолекулярной потенциальной функции многоатомной молекулы H[2]S{1}
Улеников О.Н./Бехтерева Е.С./Леруа К./Громова О.В.
Изв. вузов. Физ., Vol: 51, No: 1 , published: 08 January 2008
Неэмпирическое квантовохимическое исследование соединений C[6]H[5]S(O)CH[3] и C[6]H[5]S(O)CF[3]
Бжезовский В.М.\Ильченко Н.Н.\Чура М.Б.\и др.
Ж. общ. химии, Vol: 75, No: 1 , published: 03 January 2008
Исследование ядерной динамики молекулы LaI[3]. ~I. Потенциальные функции нормальных колебаний в гармоническом и ангармоническом приближении
Гиричева Н.И.\Гиричев Г.В.\Смородин С.В.
Ж. структур. химии, Vol: 48, No: 3 , published: 23 December 2007
Приближенная оценка вклада электронно-колебательного взаимодействия в изотопный эффект на константе магнитного экранирования ядра водородного мостика
Голубев Н.С.\Толстой П.М.\Щепкин Д.Н.
Ж. общ. химии, Vol: 76, No: 8 , published: 23 December 2007
Квантовохимическое исследование электронного и пространственного строения винилтетразолов. ~I~I. 2-Винилтетразолы
Ивашкевич О.А.\Матулис Вад.Э.\Матулис Вит.Э.\Гапоник П.Н.
Ж. общ. химии, Vol: 74, No: 3 , published: 22 December 2007
Структуры и взаимопревращения изомеров гермилиевых ионов (CH[3])H[2]Ge{+} и (CH[3])[2]HGe{+} и их кремниевых аналогов
Игнатьев И.С.\Кочина Т.А.\Вражнов Д.В.
Ж. общ. химии, Vol: 77, No: 4 , published: 16 December 2007
The molecular structure and analytical potential energy function of HCO (X{2}A_")
Wu Dong-Lan\Cheng Xin-Lu\Yang Xiang-Dong\et al.
Chin. Phys., Vol: 16, No: 5 , published: 10 December 2007
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 2{1}_P[u] state of dimer {7}Li[2]
Liu Yu-Fang\Sun Jin-Feng\Ma Heng\Zhu Zun-Lue
Chin. Phys., Vol: 16, No: 3 , published: 08 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
High resolution photofragment translational spectroscopy of the near UV photolysis of indole: dissociation via the 1πσ* state
Nix M.G.D.\Devine A.L.\Cronin B.\Ashfold M.N.R.
Phys. Chem. Chem. Phys., Vol: 8, No: 22 , published: 26 November 2007
DFT analysis of cubane-type FeIr[3]S[4] clusters. Dinitrogen binding and activation at the tetrahedral Fe site
Kozlowski P.M./Shiota Y./Gomita S./et al.
Bull. Chem. Soc. Jpn., Vol: 80, No: 12 , published: 23 November 2007
Generalized anomeric effect in CH[4_-x]Cl[n]S. Energetic and NBO analyses
Roohi H./Habibi S.M.
Bull. Chem. Soc. Jpn., Vol: 80, No: 7 , published: 23 November 2007
Миграция протона в комплексах метильного и силильного катионов с бензолом
Игнатьев И.С.\Кочина Т.А.
Ж. общ. химии, Vol: 75, No: 8 , published: 19 November 2007
Analysis of vibrational_-rotational spectra with optimal fitting parameters for Born_-Oppenheimer corrections to dunham's Y[ij]: an application to spectral data of HCl
Uehara Hiromichi\Horiai Koui\Akiyama Kazufumi
Bull. Chem. Soc. Jpn., Vol: 77, No: 10 , published: 19 November 2007
Расчет энергий торсионных состояний диоксибензолов
Шундалов М.Б.\Пицевич Г.А.\Ксенофонтов М.А.\Умрейко Д.С.
Ж. прикл. спектроскопии, Vol: 74, No: 2 , published: 17 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
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
Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene. A computational study. Pt I
Cremer Dieter\Kraka Elfriede\Joo Hyun\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 45 , published: 05 November 2007
Mechanism of HCS+O[2] reaction: hydrogen- or oxygen-transfer?
Dong Hao\Ding Yi-hong\Sun Chia-chung
Phys. Chem. Chem. Phys., Vol: 7, No: 21 , published: 30 October 2007
Об использовании приближенных силовых полей для расчета распределения электростатического потенциала мембранных каналов
Дмитриев А.В.\Барышников В.Г.\Марков И.В.\Твердислов В.А.
Ж. структур. химии, Vol: 46, No: 4 , published: 29 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
Реакционная способность напряженной двойной связи. Неэмпирический расчет реакции озона с транс-бутеном
Крисюк Б.Э.\Попов А.А.
Хим. физ., Vol: 24, No: 8 , published: 19 October 2007
Theoretical study of anharmonic and matrix effects on the molecular structure and vibrational frequencies of GdF[3] and GdCl[3]
Lanza Giuseppe\Minichino Camilla
ChemPhysChem., Vol: 5, No: 1 , published: 17 October 2007
Метастабильный кластер гелия He[4]*
Елесин В.Ф.\Дегтяренко Н.Н.\Матвеев Н.В.\и др.
Ж. эксперим. и теор. физ., Vol: 128, No: 1 , published: 15 October 2007
The molecular structure and the analytical potential energy function of 2[2]{_-} and S[3]{_-}
Liu Yu-Fang/Li Jun-Yu/Han Xiao-Qin/Sun Jin-Feng
Chin. Phys., Vol: 16, No: 8 , published: 12 October 2007
Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c{3}_S[g]{+} and B{1}_P[u] states of dimer {7}Li[2]
Yu Ben-Hai/Shi De-Heng/Sun Jin-Feng/et al.
Chin. Phys., Vol: 16, No: 8 , published: 12 October 2007
Structure and potential energy function of the ground state of XY(H, Li, Na)
Geng Zhen-Duo\Fan Xiao-Wei\Zhang Yan-Song
Acta phys. sin., Vol: 55, No: 5 , published: 03 October 2007
Theoretical investigations on the geometric and electronic structures of phenylene-acetylene macrocycles
Li Y.\Zhao J.\Yin X.\Yin G.
ChemPhysChem., Vol: 7, No: 12 , published: 03 October 2007
Определение параметров потенциальной ямы двухатомной молекулы с использованием экспериментального спектра электронного перехода на отталкивательную ветвь исследуемого состояния
Иванов В.С.\Совков В.Б.
Оптика и спектроскопия, Vol: 96, No: 1 , published: 27 September 2007
Structure and analytic potential energy functions of the molecules BH[2] and AlH[2]
Sun Jin-Feng\Wang Jie-Min\Shi De-Heng\Zhang Ji-Cai
Acta phys. sin., Vol: 55, No: 9 , published: 27 September 2007
Franck_-Condon factors and r-centroids for the E{1}_P[u]_-X{1}_S[g]{+} system of Ag[2]
Kuzmanovi~1c M.\Khakoo M.A.\Bojovi~1c V.\Anti~1c-Jovanovi~1c A.
Ж. физ. химии, Vol: 81, No: 9 , published: 15 September 2007
Полуширина и сдвиг центров линий двухатомных молекул при сильном колебательном возбуждении
Быков А.Д.\Стройнова В.Н.
Оптика атмосферы и океана, Vol: 19, No: 8 , published: 14 September 2007
Structure and analytical potential energy function for the ground state of the BC{x} (x=0, _-1)
Geng Zhen-Duo\Zhang Yan-Song\Fan Xiao-Wei\et al.
Chin. Phys., Vol: 15, No: 6 , published: 10 September 2007
Анализ колебательной структуры УФ-спектра молекулы _b,_b-диметилакролина и построение потенциальной функции внутреннего вращения
Королева Л.А.\Иванникова В.В.\Тюлин В.И.\и др.
Ж. физ. химии, Vol: 78, No: 2 , published: 07 September 2007
О возможности "спектроскопического" вычисления энергии диссоциации XH-связей многоатомных молекул по частотам фундаментальных колебаний на основе ангармонической колебательной модели
Грибов Л.А.\Новаков И.А.\Павлючко А.И.\Орлинсон Б.С.
Ж. структур. химии, Vol: 44, No: 6 , published: 06 September 2007
A comparison of methods to compute the potential of mean force
Trzesniak D.\Kunz A.-P.E.\Van Gunsteren W.F.
ChemPhysChem., Vol: 8, No: 1 , published: 06 September 2007
Внтуримолекулярная координация O_!Si в N-(трифторсилилметил)фталимиде и его аналогах
Воронков М.Г.\Чипанина Н.Н.\Шаинян Б.А.\и др.
Докл. РАН, Vol: 394, No: 2 , published: 06 September 2007
Predissociation of state selected Br[2]{+} cations
Vieuxmaire Olivier P.J.\Nix Michael G.D.\Fitzpatrick James A.J.\et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 3 , published: 05 September 2007
Quantum interferences of super-excited states: application to electron-molecular cation reactive collisions
Stroe M.C.\Florescu A.I.\Fifirig M.\et al.
Rom. Rep. Phys., Vol: 57, No: 4 , published: 03 September 2007
Потенциальные функции внутреннего вращения по связи C[sp2]_-S и внутримолекулярные взаимодействия в соединениях n-RC[6]H[4]SCH[3]
Бжезовский В.М.\Капустин Е.Г.
Ж. общ. химии, Vol: 74, No: 1 , published: 03 September 2007
The totally symmetric vibrations of NH[3]~x~x~xHF and NH[3]~x~x~xHCN: a CCSD(T) study including anharmonicity effects
Botschwina Peter\Oswald Rainer
Z. phys. Chem., Vol: 219, No: 3 , published: 02 September 2007
Плоская равновесная конформация N-нитрозодиметиламина: совместный анализ электронографических и микроволновых данных с использованием квантовой химии и колебательной спектроскопии
Хайкин Л.С.\Грикина О.Е.\Абраменков А.В.\Вилков Л.В.
Ж. физ. химии, Vol: 79, No: 2 , published: 02 September 2007
К обоснованию феноменологического метода атом-атомных потенциалов
Грибов Л.А.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
How accurate is the CASPT2 method?
Azizi Zahra\Roos Bjorn O.\Veryazov Valera
Phys. Chem. Chem. Phys., Vol: 8, No: 23 , published: 28 August 2007
The molecular potential energy surface and vibrational energy levels of methyl fluoride. Pt II
Manson Steven A.\Law Mark M\Atkinson Ian A.\Thomson Grant A.
Phys. Chem. Chem. Phys., Vol: 8, No: 24 , published: 28 August 2007
Равновесные конформации и стереохимическая нежесткость формамида, карбамоилхлорида и их N,N-диметилзамещенных
Хайкин Л.С.\Грикина О.Е.\Абраменков А.В.\Степанов Н.Ф.
Ж. физ. химии, Vol: 79, No: 4 , published: 19 August 2007
Ионно-парные состояния молекул I[2], Br[2], IBr и ICl
Алексеев В.А.
Оптика и спектроскопия, Vol: 99, No: 5 , published: 17 August 2007
Measurement of the number of cold atoms trapped in cesium magneto-optical trap via probe absorption
Wang Yan-Hua\Yang Hai-Jing\Zhang Tian-Cai\Wang Jun-Min
Acta phys. sin., Vol: 55, No: 7 , published: 15 August 2007
Stereochemical study of 2-substituted N-vinylpyrroles
Krivdin Leonid B.\Rusakov Yury Yu.\Schmidt Elena Yu.\et al.
Austral. J. Chem., Vol: 60, No: 8 , published: 02 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
Ab initio calculation of accurate dissociation energy, potential enegry curve and dipole moment function for the A{1}_S{+} state {7}LiH molecule
Shi De-Heng\Liu Yu-Fang\Sun Jin-Feng\et al.
Chin. Phys., Vol: 15, No: 5 , published: 30 July 2007
Расчет спектроскопических постоянных и силы электронного перехода A_O{+}_-X{1}_S{+} молекулы AgAu
Смирнов А.Д.
Ж. прикл. спектроскопии, Vol: 72, No: 2 , published: 24 July 2007
Structure and stability of various states of the EuC and EuC[2] molecules
Fan Xian-Hong/Wang Zhi/Gang/Yan Bing/et al.
Chin. Phys., Vol: 16, No: 7 , published: 24 July 2007
Некоторые аспекты расчета масштабирующих множителей для квантовохимических силовых полей молекул
Панченко Ю.Н.\Бок Ч.У.\Де Марэ Ж.Р.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Туннельные эффекты диадной прототропной перегруппировки фосфорноватистой кислоты
Присяжнюк А.В.\Бабин Ю.В.
Ж. структур. химии, Vol: 46, No: 1 , published: 19 July 2007
Двумерная функция потенциальной энергии внутреннего вращения 1,2-диоксибензолов
Шундалов М.Б.\Пицевич Г.А.\Ксенофонтов М.А.\Умрейко Д.С.
Ж. прикл. спектроскопии, Vol: 73, No: 1 , published: 17 July 2007
Сравнительный динамический конформационный анализ гидропероксидов изопропилбензола и третбутила
Соловьев М.М.\Соловьев М.Е.\Туров Б.С.
Изв. вузов. Химия и хим. технол., Vol: 49, No: 3 , published: 15 July 2007
Исследование спектрально-люминесцентных свойств и фотохимии многоатомных молекул методами квантовой химии
Артюхов В.Я.\Базыль О.К.\Майер Г.В.
Химия высок. энергий, Vol: 40, No: 3 , published: 15 July 2007
Теория и расчет ангармонических поправок второго порядка функции плотности распределения межхъядерных расстояний многоатомной молекулы
Новосадов Б.К.\Кочиков И.В.\Тарасов Ю.И.
Ж. физ. химии, Vol: 80, No: 8 , published: 12 July 2007
Трансляционная и вращательная динамика молекул диметилсульфоксида в чистом растворителе и в присутствии Li{+}
Чабан В.В.\Калугин О.Н.
Хим. физ., Vol: 25, No: 6 , published: 11 July 2007
Квантовохимическое исследование эндоэдральных фуллеренов
Стариков А.Г./Гапуренко О.А./Бучаченко А.Л./и др.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Difference in the potential energy surfaces from the fragment MO method and conventional ab initio SCF-MO method. A case of a surface for ring rotation of (-)-epicatechin gallate using the STO-3G basis set
Tamura Katsuhiro\Watanabe Toshio\Ishimoto Takayoshi\Nagashima Umpei
Bull. Chem. Soc. Jpn., Vol: 80, No: 10 , published: 14 May 2007
Computer simulations of local anesthetics mechanism: quantum chemical investigation of procalne
Bondar A.-N.\Suhai S.\Smith J.C.\Frangopol P.T.
Rom. Rep. Phys., Vol: 59, No: 2 , published: 29 February 2007
Количественная интерпретация "орто-эффекта" в реакции термической перегруппировки алкилбензоилазидов в изоцианаты по Курциусу
Забалов М.В.\Тигер Р.П.
Изв. РАН. Сер. хим., Vol: 2007, No: 1 , published: 01 January 2007
Химическая связь в эндоэдральных комплексах H@C[59]B и H@C[59]P
Бучаченко А.Л.\Бреславская Н.Н.
Изв. РАН. Сер. хим., Vol: 2007, No: 7 , published: 01 January 2007
Расчеты ab initio комплексов тетрахлоридов элементов группы ~I~VA. 1. Динамика образования комплекса SiCl[4] с пиридином
Фешин В.П.\Фешина Е.В.\Жижина Л.И.
Ж. общ. химии, Vol: 76, No: 10 , published: 10 October 2006
On the physical nature of mesophases of guanosine gels
Rudd Laura\Lee Dominic J.\Kornyshev Alexei A.
Phys. Chem. Chem. Phys., Vol: 8, No: 37 , published: 04 October 2006
Расчет поверхностей потенциальной энергии возбужденных состояний в больших молекулярных системах
Немухин А.В.\Григоренко Б.Л.\Епифановский Е.М.
Хим. физ., Vol: 25, No: 9 , published: 19 September 2006
New organic noble gas molecules: energetics, stability and potential energy surfaces of HCCXeCCH and HCCKrCCH
Ansbacher Tamar\Gerber R. Benny
Phys. Chem. Chem. Phys., Vol: 8, No: 36 , published: 04 September 2006
Potential energy landscapes of elemental and heterogeneous chalcogen clusters
John C. Mauro, Roger J. Loucks, Jitendra Balakrishnan, and Arun K. Varshneya
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 2 , published: 24 February 2006
Флуоресцентный зонд 4_"-диметиламинохалкон: взаимодействие со средой по данным квантово-химических расчетов
Гуларян С.К.\Добрецов Г.Е.\Поляк Б.М.\и др.
Изв. РАН. Сер. хим., Vol: 2006, No: 10 , published: 01 January 2006
Химическая связь внутри фуллерена: возможно ли это?
Бучаченко А.Л.\Бреславская Н.Н.
Изв. РАН. Сер. хим., Vol: 2005, No: 1 , published: 01 January 2005
Активация алканов на гидридах металлов VB-группы, иммобилизованных на поверхности силикагеля. Квантово-химическое исследование
Михайлов М.Н.\Кустов Л.М.
Изв. РАН. Сер. хим., Vol: 2005, No: 2 , published: 01 January 2005
Исследование природы слабых меж- и внутримолекулярных взаимодействий в кристалле. Сообщ. 3. Межмолекулярный контакт P=O...C=O в кристалле фенилового эфира метилизопропоксифосфорилмуравьиной кислоты
Лысенко К.А.\Одинец И.Л.\Казаков П.В.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 3 , published: 01 January 2005
Numbers and densities of states and partition functions from an efficient approach to phase space integration
Taubmann Gerhard, Schmatz Stefan
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Строение и механизм распада эфиров пероксиуксусной кислоты AcOOR (R=Me, Bu{t})
Хурсан С.Л.\Антоновский В.Л.
Изв. РАН. Сер. хим., Vol: 2004, No: 10 , published: 01 January 2004
Электронные термы двухатомных молекул в методе многомерных угловых кулоновских функций. I. Молекула водорода
Садовой А.А., Чулков Н.М.
Вопp. атом. науки и техн. Сер. Ядеp. константы., Vol: 1999, No: 3 , published: 01 January 1999
Потенциальные функции инверсии молекул R[2]CO (R=H, F, Cl) в низших возбужденных электронных состояниях
Годунов И.А., Абраменков А.В., Батаев В.А., Пупышев В.И.
Изв. РАН. Сер. хим., Vol: 1999, No: 4 , published: 01 January 1999
Эффекты структурной нежесткости в молекулярных системах
Набиев Ш.Ш., Суханов Л.П.
Изв. РАН. Сер. хим., Vol: 1999, No: 8 , published: 01 January 1999
Возможна ли генерация на отталкивательных термах двухатомных разлетных молекул?
Климовский И.И., Щеглов В.А.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 1999, No: 7 , published: 01 January 1999
Theoretical calculation on the pair potentials between light rare-earth metallic atoms
Yang Sh., Zhang W., Gong J., et al.
Acta phys. sin. Overseas Ed., Vol: 8, No: 11 , 1999
Ab initio calculation of stationary points on the HF[2] potential energy surface
Bittererova Martina, Biskupic Stanislav
Chem. Phys. Lett., Vol: 299, No: 2 , 1999
Vibrational structures in the A{ 2}E``&lt;-</I>X{ 2}E` system of the lithium trimer: high-resolution spectroscopy and ab initio calculations
Kramer H.-G., Keil M., Suarez C.B., Demtroder W., Meyer W.
Chem. Phys. Lett., Vol: 299, No: 2 , 1999
Density functional theory exploring the HONO potential energy surface
Jursic Branko S.
Chem. Phys. Lett., Vol: 299, No: 3-4 , 1999
Ab initio potential energy surface and rovibrational states of HBO
Ha Tae-Kyu, Makarewicz Jan
Chem. Phys. Lett., Vol: 299, No: 6 , 1999
Interatomic potential and induced dipole moment from Cd-Ar line satellite profile
Roston G.D., Helmi M.S.
Indian J. Pure and Appl. Phys., Vol: 37, No: 10 , 1999
Molelcular-dynamics simulations of uranium microclusters
Erkoc Sakir, Bastug Turgut, Hirata Masaru, Tachimori Shoichi
J. Phys. Soc. Jpn., Vol: 68, No: 2 , 1999
Superexcited states of the hydrogen molecule converging to the first excited state of the hydrogen molecular ion
Uramoto Sei-ichi
J. Phys. Soc. Jpn., Vol: 68, No: 5 , 1999
Zero-point energy constraints in RRKM and non-RRKM molecules
McCormack Drew A., Lim Kieran F.
Phys. Chem. Chem. Phys., Vol: 1, No: 1 , 1999
Ro-vibronic states of the NCS radical in the X {2}Π state
Ouazbir M., Chambaud G., Rosmus P., Knowles P.J.
Phys. Chem. Chem. Phys., Vol: 1, No: 11214 , 1999
The potential energy surfaces of the six lowest singlet states of HOCl: global optimization of parameters for an extended anti-Morse function and a diatomics-ion-molecules (DIM) model
Horinek Dominik, Dick Bernhard
Phys. Chem. Chem. Phys., Vol: 1, No: 11214 , 1999
Trends in M(CN) isomerism: A computational study of monocyanides of the main-group third row atoms
Petrie Simon
Phys. Chem. Chem. Phys., Vol: 1, No: 12 , 1999
Rovibrational states and vibrational intensities of the χ {2}A[1] state of He[2]C{3+}
Wilson David J., Sudarko, Hughes Jason M., von Nagy-Felsobuki Ellak I.
Phys. Chem. Chem. Phys., Vol: 1, No: 12 , 1999
Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone
Sobolewski Andrzej L., Domcke Wolfgang
Phys. Chem. Chem. Phys., Vol: 1, No: 13 , 1999
The UV absorption of ClO. Part 1. The A {2}Π-X {2}Π spectrum at wavelengths from 285-320 nm studied by cavity ring-down spectroscopy
Howie Wendy H., Lane Ian C., Newman Stuart M. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 13 , 1999
The UV absorption of ClO. Part 2. Predissociation of the A {2}Π[W] state studied by ab-initio and Fermi golden rule calculations
Lane Ian C., Howie Wendy H., Orr-Eqing Andrew J.
Phys. Chem. Chem. Phys., Vol: 1, No: 13 , 1999
The application of theoretical models of complex shape to the fitting of experimental spectra having closely overlapping bands
Griffiths Trevor R., Nerukh Dmitry A., Eremenko Sergey A.
Phys. Chem. Chem. Phys., Vol: 1, No: 14 , 1999
Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe)
Puzzarini C., de Lara-Castells M.P., Tarroni R., Palmieri P., Domaison J.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
On the structure of the monohydrated superoxide molecular anion, O{-}[2]×(H[2]O). An ab initio molecular orbital study
Robinson Ella M.C., Hosltein Wendy L., Stewart Gerarda M., Buntine Mark A.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Unimolecular isomerization/decomposition of ortho-benzyne: ab initio MO/statistical theory study
Moskaleva L.V., Madden L.K., Lin M.C.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
An ab initio study of the photochemistry of azobenzene
Cattaneo P., Persico M.
Phys. Chem. Chem. Phys., Vol: 1, No: 20 , 1999
Photoionization of NaO (X[2]Π; A{2}Σ{+}) and the absorption/emission spectra of the lowest cationic states
Soldan Pavel, Lee Edmona P.F., Gamblin Stuart D., Wright Timothy G.
Phys. Chem. Chem. Phys., Vol: 1, No: 21 , 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
Potential energy surfaces related to thioxy-hydroxy-carbene (HS-C-OH) and its radical cation
Le Hung Thanh, Nguyen Thanh Lam, Lahem Driss et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 5 , 1999
A very high accuracy potential energy surface for H[3]
Wu Y.-S. Mark, Kuppermann Aron, Anderson James B.
Phys. Chem. Chem. Phys., Vol: 1, No: 6 , 1999
A study of FeCO{+} with correlated wavefunctions
Glaesemann Kurt R., Gordon Mark S., Nakano Haruyuki
Phys. Chem. Chem. Phys., Vol: 1, No: 6 , 1999
Photofragmentation spectra and potential energy surfaces of Sr{+} Ar[2]
Fanourgakis G.S., Farantos S.C., Luder Ch. et al.
Phys. Chem. Chem. Phys., Vol: 1, No: 6 , 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
Bound electronic states X{1}Σ{+}, a {3}Π and A {1}Π of C[2]B{-}
Leonard C., Rosmus P., Wyss M., Maier J.P.
Phys. Chem. Chem. Phys., Vol: 1, No: 8 , 1999
Calculations of some weakly bound diatomic molecular negative ions
Li Yong, Lin C. D.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 3 , 1999
Continued-fraction expansion of the Born-Oppenheimer potential-energy function for diatomic molecules
Molski Marcin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 4 , 1999
Coulomb-stable triply charged diatomic: HeY{3+}
Wesendrup Ralf, Pernpointner Markus, Schwerdtfeger Peter
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 5 , 1999
Adiabatic formulation of heteronuclear hydrogen molecular ion
Esry B. D., Sadeghpour H. R.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 5 , 1999
Exact solutions of the Schrodinger equationfor two deformed hyperbolic molecular potentials
Egrifes Harun, Demirhan Dogan, Buyukkilic Fevzi
Phys. scr., Vol: 60, No: 3 , 1999
Exactly solvable potential with four parameters for diatomic molecules
Sun Jiu-xun
Acta phys. sin., Vol: 48, No: 11 , 1999
Analytical potential energy function for the ground state (X{3}Σ{+}[u]) of UO[2]
Wang Hong-yan, Gao Tao, Yi You-gen, et al.
Acta phys. sin., Vol: 48, No: 12 , 1999
ab initio Calculation of the potential energy function and thermodynamic functions for ground state X{5}Σ{+} of PuO
Gao Tao, Wang Hong-yan, Yi You-gen, et al.
Acta phys. sin., Vol: 48, No: 12 , 1999
К вопросу о колебательно-вращательном потенциале двухатомных молекул
Локшин А.А., Тюлин В.И., Сагомонян Е.А.
Вестн. МГУ. Сер. 2, Vol: 40, No: 2 , 1999
УФ спектры алкилметилхалькогенидов
Чипанина Н.Н., Мусорин Г.К., Хилько М.Я. и др.
Ж. общ. химии, Vol: 69, No: 8 , 1999
Структура поверхности потенциальной энергии фторциклопентадиенильного катиона
Щеголева Л.Н., Карпов В.М., Платонов В.Е.
Ж. структур. химии, Vol: 40, No: 1 , 1999
Электронографическое и квантовохимическое исследование строения молекулы 4-метилбензолсульфохлорида
Петров В.М., Петрова В.Н., Кислов В.В. и др.
Ж. структур. химии, Vol: 40, No: 4 , 1999
Потенциальная кривая основного электронного состояния димера меди
Смирнов А.Д.
Ж. физ. химии, Vol: 73, No: 8 , 1999
Квантовохимическое изучение альтернативных механизмов хлоротропной изомеризации бис(диэтиламино)хлорфосфоний метилида
Романенко Е.А.
Теор. и эксперим. химия, Vol: 35, No: 4 , 1999
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
Ab initio исследование структуры основного состояния и конформационной стабильности пероксиацетилнитрата при внутреннем вращении вокруг пероксидной связи
Антоновский В.Л., Боженко К.В., Китаева Д.Х.
Изв. РАН. Сер. хим., Vol: 1998, No: 4 , published: 01 January 1998
Влияние боковых заместителей на заторможенность вращения в полигетероариленах
Ронова И.А., Дубровина Л.В., Ковалевский А.Ю., Хамчук К., Брума М.
Изв. РАН. Сер. хим., Vol: 1998, No: 7 , published: 01 January 1998
Infrared laser pulse controlled ultrafast H-atom switshing in two-dimensional assymetric souble well potentials
Doslic N., Kuhn O., Manz J.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
Characterization of proton transfer in HO[2]{-} and HF[2]{+}. An atoms in molecules study
Hamilton I.P.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
Hydrogen transfer in the porphin anion. A quantum dynamical study of vibrational effect
Brackhagen O., Scheurer Ch., Meyer R., Limbach H.-H.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
Proton dynamics and the tautomerization potential in benzoic acid crystals
Neumann M.A., Craciun S., Corval A., Johnson M.R., Horsewill A.J., Benderskii V.A., Trommsdorff H.P.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
The proton potential function and dynamics in sodium hydrogen bis(4-nitriphenoxide) dihydrate
Kreevoy M.M., Marimanikkuppam S. e.a.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
A new view of the quantum dynamics for proton transfer along hydrogen bonds: Vibrational spectroscopy with neutrons
Fillaux F., Nicolai B., Baron M.H., Lautie A., Tomkinson J., Kearley G.J.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 3 , 1998
Structural investigations of fluid carbon tetrafluoride by statistical mechanical calculations and Monte Carlo simulation
Bassen A., Waldner I., Bertagnolli H.
Ber. Bunsen- Ges. phys. Chem, Vol: 102, No: 4 , 1998
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
Sauriol F., Park Y.S., Weaver D.F., Smith V.H., Lord G.
Can. J. Anal. Sci. and Spectrosc., Vol: 43, No: 5 , 1998
Theoretical model for oxidative activation of the O-H bond to platinum (0) complexes
Su M.-D., Chu S.-Y.
Chem. Phys. Lett., Vol: 282, No: 1 , 1998
An internally contracted multireference configuration interaction analysis of the SiO{+} B{2}Σ{+}-X{2}Σ{+} transition moment
Cai Z.-L., Francois J.P.
Chem. Phys. Lett., Vol: 282, No: 1 , 1998
A simple scaling for combining multiconfigurational wavefunctions with density functionals
Malcolm Nathaniel O.J., McDouall Joseph J.W.
Chem. Phys. Lett., Vol: 282, No: 2 , 1998
Ab initio calculations of the electronic states of acetyl radical
Mao Wentao, Li Qiang, Kong Fanao, Huang Mingbao
Chem. Phys. Lett., Vol: 283, No: 1-2 , 1998
The ab initio potential energy surface and spectroscopic constants of HOCl
Koput J., Peterson K.A.
Chem. Phys. Lett., Vol: 283, No: 3-4 , 1998
Theoretical investigations of the gas-phase pre-reactive complexes of oxirane with HF, HCl, F[2] and ClF
Chandra A.K., Nguyen M.T.
Chem. Phys. Lett., Vol: 283, No: 3-4 , 1998
Accurately solving the electronic Schr dinger equation of atoms and molecules using explicitly correlated (r[12]{-}) MR-CI: the ground state potential energy curve of N[2]
Gdanitz R.J.
Chem. Phys. Lett., Vol: 283, No: 5-6 , 1998
Potential energy surfaces of RuCO
Tan H., Liao M., Balasubramanian K.
Chem. Phys. Lett., Vol: 284, No: 1-2 , 1998
Ground state potential energy surface, 3D time-dependent intramolecular dynamics and vibrational states of the N[2]H{+} molecular ion
Mahapatra S., Vetter R., Zuhrt Ch., Nguyen H.T., Ritschel Th., Zulicke L.
Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
Potential energy surfaces of excited states of H[2]{-}
Mebel A.M., Lin S.H., Pinnaduwage L.A.
Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
A Hartree-Fock ab initio bandstructure calculation employing Wannier-type orbitals
Albrecht M., Shukla A., Dolg M. et al.
Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
Spectroscopic properties and potential energy curves for 15 electronic states of palladium carbide (PdC)
Tan Hang, Dai Dingguo, Balasubramanian K.
Chem. Phys. Lett., Vol: 286, No: 5-6 , 1998
The bond length of VAr{+}
Hayes T., Bellert D., Buthelezi T. et al.
Chem. Phys. Lett., Vol: 287, No: 1-2 , 1998
A density functional study of the internal rotation in the quadruply bonded Mo[2]Cl[4](PH[3])[4] complex
Lledos A., Jean Y.
Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
A new ab initio based model potential for methane
Tsuzuki S., Uchimaru T., Tanabe K.
Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
The ground state vibrational structure of SCCl[2]: Observation of backbone IVR
Bigwood R., Milam B., Gruebele M.
Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
The multi-state CASPT2 method
Finley James, Malmqvist Per-Ake, Roos Bjrn O., Serrano-Andres Luis
Chem. Phys. Lett., Vol: 288, No: 2-4 , 1998
Validation of photodissociation models using Raman excitation Profiles: an application to IBr
K. Vandana, Chakrabarti N., Sathyamurthy N., Mishra Manoj K.
Chem. Phys. Lett., Vol: 288, No: 2-4 , 1998
An accurate ab initio calculation of the electron affinity of NO
McCarthy M. Cornelius, Allington James W.R., Griffith K.S.
Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
The problem of the detaching shell in the shell model potential for oxides
Wojcik Mark C., Hermansson Kersti
Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
Tetramethylene: A CASPT2 study
Moriarty Nigel W., Lindh Roland, Karlstrom Gunnar
Chem. Phys. Lett., Vol: 289, No: 5-6 , 1998
Potential energy surfaces of OsCO
Tan Hang, Liao Muzhen, Balasubramanian K.
Chem. Phys. Lett., Vol: 290, No: 4-6 , 1998
Ab initio potential energy surface and vibrational frequencies of A({1}A``) HCF
Schmidt Timothy W., Bacskay George B., Kable Scott H.
Chem. Phys. Lett., Vol: 292, No: 1-2 , 1998
Spectroscopic quality ab initio potential curves for, CH, NH, OH and HF. A convergence study
Martin Jan M.L.
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
Relativistic correction to the potential energy surface and vibration-rotation levels of water
Csaszar Attila G., Kain J. Sophie, Polyansky Oleg L., Zobov Nikolai F., Tennyson Jonathan
Chem. Phys. Lett., Vol: 293, No: 3-4 , 1998
Characterization of homonuclear diatomic ions by semi-empirical Morse potential energy curves
Chen Edward C.M., Chen Edward S.
Chem. Phys. Lett., Vol: 293, No: 5-6 , 1998
A CASSCF/ACPF study of spectroscopic properties of FeS and FeS- and the photoelectron spectrum of FeS{-}
Hubner Olaf, Termath Volker, Berning Andreas, Sauer Joachim
Chem. Phys. Lett., Vol: 294, No: 1-3 , 1998
Ab initio-based potential energy surfaces and predicted microwave spectra of the Ar-I[2](X{1}Σ{+}) Van der Waals complex
Naumkin F.Y., McCourt F.R.W.
Chem. Phys. Lett., Vol: 294, No: 1-3 , 1998
Ultrafast investigations of the photophysics of 4-phenylbenzophenone in solution
Prater Katherine, Freund William L., Bowman Robert M.
Chem. Phys. Lett., Vol: 295, No: 1-2 , 1998
Asymptotic theory for the {2}Σu Van der Waals potentials of alkali dimer cations
Johann Ch., Patil S.H., Tang K.T., Toennies J.P.
Chem. Phys. Lett., Vol: 295, No: 1-2 , 1998
Corrigendum to ``Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r[12]-)MR-CI: the ground state potential energy curve of N[2]``
Gdanitz Robert J.
Chem. Phys. Lett., Vol: 295, No: 5-6 , 1998
The inversion potential for NH[3] using a DFT approach
Aquino N., Campoy G., Yee-Madeira H.
Chem. Phys. Lett., Vol: 296, No: 1-2 , 1998
Unusual dynamic relaxation of triplet-excited meso-phenyl-substituted porphyrins and their chemical dimers at room temperatures
Knyukshto Valentine, Zenkevich Eduard, Sagun Evgenii, Shulga Alexander, Bachilo Sergei
Chem. Phys. Lett., Vol: 297, No: 1-2 , 1998
Potential energy surfaces of NbCO
Liao Muzhen, Dai Dingguo, Balasubramanian K.
Chem. Phys. Lett., Vol: 297, No: 3-4 , 1998
Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule
Varandas A.J.C., Rodrigues S.P.J., Gomes P.A.J.
Chem. Phys. Lett., Vol: 297, No: 5-6 , 1998
Molecular spectra, quantum chaos, and scars
Arrauz F.J., Borondo F., Benito R.M.
Eur. Phys. J. D, Vol: 4, No: 2 , 1998
Nonadiabatic fragmentation of excited molecular ions: An exploratory study for N[2]H{+}
Gianturco F.A., Materzanini G.
Eur. Phys. J. D, Vol: 4, No: 3 , 1998
Ab initio studies of stationary points of the Al[2]O[3] molecule
Chang Ch., Patzer A.B.C., Sedlmayr E., Sulzle D.
Eur. Phys. J. D, Vol: 2, No: 1 , 1998
Spectroscopic and structural studies on conformers of crotonaldehyde based on quantum-chemical and normal coordinate methods
Thakur Sh., Gupta V.P.
Indian J. Pure and Appl. Phys., Vol: 36, No: 4 , 1998
Spectroscopic constants of first-row and second-row diatomic hydride molecules
Ali Md Sadique, Pandit Sita Ram, Hasan Md Mazahir
Indian J. Pure and Appl. Phys., Vol: 36, No: 9 , 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 metiamide , a histamine H[2] antagonist
Martins J.B.L., Taft C.A., Perez M.A., Stamato M.L.G., Longo E.
Int. J. Quantum Chem. 1998. 69,, Vol: 69, No: 1 , 1998
Dressed potential energy surface of the hydrogen molecule in high-frequency Floquet theory
Perez Del Valle C., Lefebvre R., Atabek O.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 1 , 1998
Symmetry aspects of nonrigid molecules and transition structures in chemical reactions
Bytautas L., Klein D.J.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 1 , 1998
Nonconventional partitioning of the many-body hamiltonian for studying correlation effects
Surjan P.R., Kallay M., Szabados A.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 4-5 , 1998
Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
Crawford T.D., Stanton J.F.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 4-5 , 1998
Use of a fast fourier transform (FFT) 3D time-dependent Schrodinger equation solver in molecular electronic structure
Ritchie B., Weatherford C.A.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 4-5 , 1998
Searches on the potential energy hypersurfaces of GeCH[2], GeSiH[2], and Ge[2]H[2]
Boone A.J., Magers D.H., Leszczynski J.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 4-5 , 1998
Excited-state potential energy curves from time-dependent density-functional theory: a cross section of formaldehyde`s {1}A[1] manifold
Casida M.E., Casida K.C., Salahub D.R.
Int. J. Quantum Chem. 1998. 69,, Vol: 70, No: 4-5 , 1998
Surfaces de potentiel et spectroscopie
Chambaud G.
J. chim. phys. et phys.-chim. biol, Vol: 95, No: 8 , 1998
Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM 1 calculations
Morpurgo S., Bossa M., Morpurgo G.O.
J. Mol. Struct. Theochem, Vol: 429, No: , 1998
A theoretical study of C[2]H[3]OLi
Wang Y., Sun C., Deng C.
J. Mol. Struct. Theochem, Vol: 429, No: , 1998
An ab initio study on the chemical bond and the mechanism of cluster formation of the tungsten-sulfur clusters
Li J.-Q., Zhang Y.-F., Huang Z.H., et al.
J. Mol. Struct. Theochem, Vol: 429, No: , 1998
The structure and potentials of the interaction of complexes of polyatomic anions with Li{+}, Na{+}, and the molecules of aprotic solvents
Perelygin I.S., Shatokhin S.A.
J. Mol. Struct. Theochem, Vol: 440, No: 1-3 , 1998
Temperature dependence of aryl butatriene fluorescence: Barrier to twisting on S[1] for 1,1,4,4,-tetraphenylbutatriene
Connors R.E., Chynwat V., Clifton C.H., Coffin T.L.
J. Mol. Struct. Theochem, Vol: 443, No: 1-3 , 1998
Conformational analysis and photolysis of matrix isolated 3-chloropropanoyl chloride monitored by FTIR spectroscopy
Pietri N., Piot J., Aycard J.-P.
J. Mol. Struct. Theochem, Vol: 443, No: 1-3 , 1998
Dielectric relaxation and molecular conformational energy of 2,4`-DPE, 3,4`-DPE, 2,3`-DPE and 3,3`-DPE (dipyridyl ethylenes)
Kozlowski M., Kolodziej H.A.
J. Mol. Struct. Theochem, Vol: 444, No: 1-3 , 1998
Infrared and Raman spectra, conformational stability, normal coordinate analysis, ab initio calculations, and virational assignment of difluoroacetyl fluoride
Durig J.R., Guirgis G.A., Mohamed T.A.
J. Mol. Struct. Theochem, Vol: 444, No: 1-3 , 1998
The molecular structure and the puckering potential function of 1,1-dichlorsilacyclobutane determined by gas electron diffraction and relaxation constraints from ab initio calculations
Novikov V.P., Tarasenko S.A., Samdal S., Vilkov L.V.
J. Mol. Struct. Theochem, Vol: 445, No: 1-3 , 1998
Molecular structure and analytical potential energy function for the HCl{+}[2] (X{1}A`) system
Huang Z., Zhu Z.H.
J. Mol. Struct. Theochem, Vol: 448, No: 1 , 1998
Raman and infrared spectra, conformational stability, ab initio calculations and vibrational assignments for dichloromethyl methyl silane
During J.R., Nashed Y.E., Jin Y., Guirgis G.A.
J. Mol. Struct. Theochem, Vol: 449, No: 1 , 1998
An ab initio potential energy surface for the v[4] vibrational mode of hydrogen peroxide
Fernandez-Herrera S., Senent M.L.
J. Mol. Struct. Theochem, Vol: 470, No: 3 , 1998
Weakly bound triatomic He[2]Li and He[2]Na molecules
Yuan J., Lin C.D.
J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 15 , 1998
Configuration interaction calculations on the A {2}Π[i] state of CP and the A {2}Π[i]-X {2}Σ{+} transition bands. Miscellaneous properties
De Brouckere G., Feller D.
J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 23 , 1998
S-matrix poles and inverse problem of shape resonance theory for muffin-tin model with Watson sphere
Migal Yu.F.
J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 4 , 1998
Optical transitions in excited alkali + rare gas collision molecules and related interatomic potentials: Li{*}Ne
Behmenburg W., Kaiser A., Rebebtrost F., Jungen M., Smit M., Luo M., Peach G.
J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 4 , 1998
An approach to the calculation of self-consistent thermophysical properties of scarcely examined heavy gaseous halides
zarkova L., Petkov I., Pigrov P.
J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 4 , 1998
Importance of two-body correlations in the {4}He molecules
Braun M., Sofianos S.A., Papageorgiou D.G., Lagaris I.E.
Nuovo cim. B., Vol: 113, No: 5 , 1998
Hydrogen molecule in a strong parallel magnetic field
kravchenko Yu.P., Liberman M.A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 57, No: 5 , 1998
Effect of Pauli repulsion on the molecular exchange-correlation Kohn-Sham potential: A comparative calculation of Ne[2] and N[2]
Gritsenko O.V., Schipper P.R.T., Baerends E.J.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 57, No: 5 , 1998
Photoassociative spectroscopy of highly excited vibrational levels of alkali-metal dimers: Green-function approach for eigenvalue solvers
Tiesinga E., Williams C.J., Julienne P.S.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 57, No: 6 , 1998
Is polarization important in cation-π interactions?
Cubero Elena, Luque Javier, Orozco Modesto
Proc. Nat. Acad. Sci., USA., Vol: 95, No: 11 , 1998
Вычисление равновесной структуры молекулы H[2]O[2] и уточнение ее торсионного потенциала
Тюлин В.И., Бачи-Том П.А.Л., Матвеев В.К.
Вестн. МГУ. Сер. 2, Vol: 39, No: 2 , 1998
Моделирование свойств малых кластеров металлов, содержащих серебро
Московский А.А., Немухин А.В.
Вестн. МГУ. Сер. 2, Vol: 39, No: 2 , 1998
Относительно симметрии потенциальной функции внутреннего вращения
Тюлин В.И., Локшин А.А., Бачи-Том П.А.Л.
Вестн. МГУ. Сер. 2, Vol: 39, No: 4 , 1998
Квантовохимические расчеты структуры молекулы дифенилгуанидина и экспериментальные исследования его таутомерного строения в растворе
Бочаров В.Н., Бурейко С.Ф., Колль А., Роспенк М.
Ж. структур. химии, Vol: 39, No: 4 , 1998
Определение потенциальных функций инверсии молекул по экспериментальным данным: современное состояние и проблемы
Годунов И.А., Абраменков А.В., Яковлев Н.Н.
Ж. структур. химии, Vol: 39, No: 5 , 1998
Туннельное расщепление основного состояния нежестких молекул
Бендерский В.А., Ветошкин Е.В.
Ж. физ. химии, Vol: 72, No: 1 , 1998
Градиентные линии на поверхности потенциальной энергии псевдовращения и инверсии катиона ClF{+}[4]
Миняев Р.М., Лепин Е.А.
Ж. физ. химии, Vol: 72, No: 1 , 1998
Полный бифуркационный анализ тетраэдрических молекул A[4] и их изотопозамещенных A[2]A[2]{*}
Жилинский Б.И., Петров С.В.
Оптика и спектроскопия, Vol: 85, No: 3 , 1998
О возможности накопления химической энергии молекулярными катионами на примере двузарядного катиона [H[2]O-C-OH[2]]{++}
Тулуб А.В., Панин А.И.
Оптика и спектроскопия, Vol: 85, No: 5 , 1998
Прилипание электрона к свободным и связанным молекулам
Илленбергер Е., Смирнов Б.М.
Успехи физ. наук, Vol: 168, No: 7 , 1998
О структуре потенциальной матрицы синглетных состояний системы O[3] в методе двухатомных комплексов в молекулах
Ошеров В.И., Полуянов Л.В., Ушаков В.Г.
Хим. физ., Vol: 17, No: 12 , 1998
Об объединении квантовой химии и молекулярной механики. Поверхность потенциальной энергии комплексов переходных металлов на примере спинового перехода в cis=[Fe(bipy)[2](NCS)[2]]
Дарховский М.Б., Чугреев А.Л.
Хим. физ., Vol: 18, No: 1 , 1998
Interatomic potentials for ArLi{+} obtained by SCF, MP2 and density finctional theory
McDowell S.A.C.
Chem. Phys. Lett., Vol: 266, No: 1-2 , 1997
Double- or single-well potential for GSIPT in 1-hydroxy-2-acetonaphthone?
Catalan J., Palomar J., De Paz J.L.G.
Chem. Phys. Lett., Vol: 269, No: 1-2 , 1997
A global potential energy surface for the H[3]{+} molecule
Prosmiti R., Polyansky O.L., Tennyson J.
Chem. Phys. Lett., Vol: 273, No: 3-4 , 1997
Usefulness of the newly completed semiclassical theory of curve crossing: Multi-channel resonant scattering
Zhu Ch., Nakamura H.
Chem. Phys. Lett., Vol: 274, No: 1-3 , 1997
Potential energy surface for the decomposition of mandelic acid
Domingo L.R., Picher M.T., Andres J., Safont V.S., Chuchani G.
Chem. Phys. Lett., Vol: 274, No: 5-6 , 1997
Ab initio potential energy surface of Ne-OCS
Yan G., Yang M., Xie D.
Chem. Phys. Lett., Vol: 275, No: 5-6 , 1997
Ab initio potential functions for the ionic states of OH
Nemukhin A.V., Grigorenko B.L.
Chem. Phys. Lett., Vol: 276, No: 3-4 , 1997
Limitations of current density functional theories for the description of partialπ-bond breaking
Choi Ch.H., Kertesz M., Karpfen A.
Chem. Phys. Lett., Vol: 276, No: 3-4 , 1997
A {1}H NMR study of molecular motions in chloropentamethylbenzene
Ishikawa A., Sasane A., Nakashima Y., Mori Y., Sato S., Kitazawa C.
J. Mol. Struct. Theochem, Vol: 406, No: 1-2 , 1997
Ван-дер-Ваальсовские константы инертных газов в интерполяционные модели
Кяров А.Х., Темроков А.И.
Изв. вузов. Физ., Vol: 40, No: 8 , 1997
Анализ структурных континуумов связанно-свободных электронных переходов двухатомных молекул методом обращения возмущений. Электронный момент перехода
Иванов В.С., Совков В.Б.
Оптика и спектроскопия, Vol: 83, No: 1 , 1997
Correlation between energetics and toxicities of single-carbon halides
Kaufman J.J., Koski W.S., Roszak S., Balasubramanian K.
Chem. Phys., Vol: 204, No: 2-3 , 1996
Calculations on ground and excited state potential energy surfaces of floppy free radicals: HC[4]H[2], HC[3]NH, and HC[3]O
Wang H., Cooksy A.L.
Chem. Phys., Vol: 213, No: 1-3 , 1996
A random walk to local minima and saddle points on a potential energy surface. A strategy based on simulated annealing
Chaudhury P., Dutta P., Bandyopadhyay P., Sarkar P., Battacharyya S.P.
Chem. Phys. Lett., Vol: 250, No: 2 , 1996
Distributed approximating functional approach to fitting and predicting potential surfaces. 1. Atom-atom potentials
Frishman A.M., Hoffman D.K., Rakauskas R.J., et al.
Chem. Phys. Lett., Vol: 252, No: 1-2 , 1996
High-quality theoretical potential energy surface for Be[2] by using the multireference averaged quadratic coupled-cluster (MR-AQCC) method and large basis sets
Fusti-Molnar Laszlo, Szalay Peter G.
Chem. Phys. Lett., Vol: 258, No: 3-4 , 1996
Potential for a novel μSR experiment-the results of an ab initio study
Probert M.I.J., Fisher A.J.
Chem. Phys. Lett., Vol: 259, No: 3-4 , 1996
An analytic function for the three-body potential of He[3]
Cohen M.J., Murrell J.N.
Chem. Phys. Lett., Vol: 260, No: 3-4 , 1996
Nonadiabatic effects in HD{+}
Moss R.E., Jopling D.
Chem. Phys. Lett., Vol: 260, No: 3-4 , 1996
Potential energy surfaces from Kohn-Sham potentials
Mura M.E., Knowles P.J., Reynolds Ch.A.
Chem. Phys. Lett., Vol: 262, No: 5 , 1996
Combination of potential functions
Chaudhari M.M., Behere S.H.
Indian J. Pure and Appl. Phys., Vol: 34, No: 1 , 1996
R K R Potential-energy curve for diatomic molecules
Chandra Suresh, Maheshwari U.V., Sharma A.K.
Indian J. Pure and Appl. Phys., Vol: 34, No: 12 , 1996
Ab initio torsional potentials in silole dimers
Yamaguchi Y., Yamabe T.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 1 , 1996
Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene
Bearpark M.J., Bernardi F., Olivucci M., Robb M.A.
Int. J. Quantum Chem. 1998. 69,, Vol: 60, No: 1 , 1996
Origins of the exalted b[2u] frequency in the first excited state of benzene
Shaik S., Shurki A., Danovich D., Hiberty P.C.
J. Am. Ceram. Soc. , Vol: 118, No: 3 , 1996
A numerical investigation of the liquid-vapor coexistence curve of silica
Guissani Y., Guillot B.
J. Chem. Phys., Vol: 104, No: 19 , 1996
Gradient extremal bifurcation and turning points: An application to the H[2]CO potential energy surface
Bondensgard K., Jensen F.
J. Chem. Phys., Vol: 104, No: 20 , 1996
Ab initio and analytical potential energy functions of K[2]Na{+,1}
Smart Bruce, Marsden Colin, Hughes Jason M., Wang Feng, von Ngy-Felsobuki Ellak I.
J. Mol. Struct. Theochem, Vol: 376, No: , 1996
A bound-state CI approach to nitrogen molecular anions
Gianturco F.A., Schneider F.
J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 6 , 1996
Термодинамические характеристики сольватации неполярных соединений в атом-атомном приближении
Тихонов Д.А., Саркисов Г.Н.
Ж. физ. химии, Vol: 70, No: 12 , 1996
Оценка энергии диссоциации C-H-связей в кислородсодержащих соединениях в рамках модели переходного состояния как результата двух пересекающихся кривых Морзе
Туманов В.Е., Денисов Е.Т.
Ж. физ. химии, Vol: 70, No: 5 , 1996
On the dilemma of potential energy calculations with geometry optimization for spectroscopic purposes
Smeyers Y.G., Villa M.
Chem. Phys. Lett., Vol: 235, No: 5-6 , 1995
Effect of donor-acceptor substitution on intersystem crossing rates of 1,3-diaryl-1,3-cyclopentanediyl triplet biradicals
Kita F., Nau W.M., Adam W.
J. Am. Ceram. Soc. , Vol: 117, No: 33 , 1995
The ethylenedione anion: Elucidation of the intricate potential energy hypersurface
Thomas J.R., DeLeeum B.J., O`Leary P., Schaefer H.F. III, Duke B.J., O`Leary B.
J. Chem. Phys., Vol: 102, No: 16 , 1995
Влияние электронных взаимодействий между двойными связями на конформационную гибкость 1,4-цикллллогуксадиена
Шишкин О.В., Полякова А.С., Преждо О.В.
Изв. РАН. Сер. хим., Vol: 1994, No: 9 , published: 01 January 1994
The meaning of "adiabatic"
Laidler K.J.
Can. J. Phys., Vol: 72, No: 3 , 1994
Cr[2] revisited
Bauschlicher Ch.W., Jr, Partridge H.
Chem. Phys. Lett., Vol: 231, No: 2-3 , 1994
Potential energy surface of the benzene dimer: Ab initio theoretical study
Hobza P., Selzle H.L., Schlag E.W.
J. Am. Ceram. Soc. , Vol: 116, No: 8 , 1994
The HeH[2] energy surface
Muchnick P., Russek A.
J. Chem. Phys., Vol: 100, No: 6 , 1994
Three-body analytical potential for interacting helium atoms
Parish C.A., Dykstra C.E.
J. Chem. Phys., Vol: 101, No: 9 , 1994
Theoretical study of the addition of tert-butyl and benzyl radicals to ethene
Arnaud R., Postlethwaite H.
J. Phys. Chem, Vol: 98, No: 23 , 1994
Organosilicon cations: potential energe surfaces for SiC[2]H[n]{+} (n=1, 3, and 5)
Ketvirtis A.E., Bohme D.K., Hopkinson A.C.
J. Phys. Chem, Vol: 98, No: 50 , 1994
Non-additive three-body interaction energies for H[3] (quartet spin state)
Zhang Z.C., Allnatt A.R., Talman J.D., Meath W.J.
Mol. Phys. , Vol: 81, No: 6 , 1994
Non-Born-Oppenheimer correction to the H[3]{+} potential from experimental from experimental data
Tennyson J., Polyansky O.L.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 50, No: 1 , 1994
Exploration of the potential energy surface of C[9]H[9]{+} by ab initio method. 1. The barbaralyl cation
Cremer D., Svensson P., Kraka E., Ahlberg P.
J. Am. Ceram. Soc. , Vol: 115, No: 16 , 1993
Exploration of the potential energy surface of C[9]H[9]{+} by ab initio method. 2. Is the 1,4-bishomotropylium cation a bishomoaromatic prototype
Cremer D., Svensson P., Kraka E., Ahlberg P., Konkoli Z.
J. Am. Ceram. Soc. , Vol: 115, No: 16 , 1993
Does methane invert through square planar?
Gordon M.S., Schmidt M.W.
J. Am. Ceram. Soc. , Vol: 115, No: 16 , 1993
SCRF calculation of the effect of hydration on the topology of the molecular electrostatic potential
Luque F.J., Orozco M., Bhadane P.K., Gadre S.R.
J. Phys. Chem, Vol: 97, No: 37 , 1993
Bound excited states of chloroethylene anions studied by electron capture negative ion mass spectrometry
Wiley J.R., Chen E.C.M., Wentworth W.E.
J. Phys. Chem, Vol: 97, No: 7 , 1993
Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne[2], Chem. Phys. 156 (1991) 395, Erratum
Eggenberger R., Gerber S., Huber H., Searles D.
Chem. Phys., Vol: 161, No: 3 , 1992
A general multireference configuration interaction gradient program
Shepard R., Lischka H., Szalay P.G., Kovar T., Ernzerhof M.
J. Chem. Phys., Vol: 96, No: 3 , 1992
Multireference coupled cluster calculations on CH{2+}
Ghose K.B., Pal S.
J. Chem. Phys., Vol: 97, No: 5 , 1992
Rational approximants as analytic polyatomic potential surfaces
Stevens R.E., Kinsey J.L., Johnson B.R.
J. Phys. Chem, Vol: 96, No: 19 , 1992
Поверхность потенциальной энергии для высокосимметричных структур, описываемых в методе Хартри-Фока нерутановскими волновыми функциями
Плахутин Б.Н., Щеголева Л.Н., Жидомиров Г.М.
Ж. структур. химии, Vol: 33, No: 5 , 1992
Conformational landscapes and free-jet rotational spectrum of indan-1-ol
Velino Biagio, Ottaviani Paolo, Caminati Walther, et al.
ChemPhysChem., Vol: 7, No: 3 , published: 01 January 1990
Conformational landscapes and free-jet rotational spectrum of indan-1-ol
Velino Biagio, Ottaviani Paolo, Caminati Walther, et al.
ChemPhysChem., Vol: 7, No: 3 , published: 01 January 1990
Coanformational effects on circular dichroism in the photoelectron angular distribution
Di Tommaso Devis, Stener Mauro, Fronzoni Giovanna, et al.
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Coanformational effects on circular dichroism in the photoelectron angular distribution
Di Tommaso Devis, Stener Mauro, Fronzoni Giovanna, et al.
ChemPhysChem., Vol: 7, No: 4 , published: 01 January 1990
Potential energy surfaces of the microhydrated guanine×××cytosine base pair and its methylated analogue
Zendlov`1a Lucie, Hobza Pavel, Kabelac Martin
ChemPhysChem., Vol: 7, No: 2 , published: 01 January 1990
Potential energy surfaces of the microhydrated guanine–––cytosine base pair and its methylated analogue
Zendlov`1a Lucie, Hobza Pavel, Kabelac Martin
ChemPhysChem., Vol: 7, No: 2 , published: 01 January 1990
An ab initio study of the electronic structure of BCl32+ and its decomposition pathways
Thomas Luke H., Kaltsoyannis Nikolas
Phys. Chem. Chem. Phys., Vol: 8, No: 11. , published: 01 January 1990
On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes
Paddison Stephen J., Elliott James A.
Phys. Chem. Chem. Phys., Vol: 8, No: 18. , published: 01 January 1990
CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics
Nolan Michael, Parker Stephen C., Watson Graeme W.
Phys. Chem. Chem. Phys., Vol: 8, No: 2 , published: 01 January 1990
Ab initio and quantum-defect calculations for the Rydberg states of ArH
Kirrander Adam, Child Mark S., Stolyarov Andrey V.
Phys. Chem. Chem. Phys., Vol: 8, No: 2 , published: 01 January 1990
Ab initio investigation of potential energy curves of the 23 electronic states of IBr correlating to neutral 2P atoms
Patchkovskii Serguei
Phys. Chem. Chem. Phys., Vol: 8, No: 8 , published: 01 January 1990
Ab initio investigation of potential energy curves of the 23 electronic states of IBr correlating to neutral {2}P atoms
Patchkovskii Serguei
Phys. Chem. Chem. Phys., Vol: 8, No: 8 , published: 01 January 1990
Structure and potential energy function of the ground state (X{2}Π) of OH
Fan Xiao-Wei, Geng Zhen-Duo, Zhang Yan-Song
Acta phys. sin., Vol: 54, No: 12
Spin-orbit ab initio study of the S[2] (B{3}Σ[u]{-}→X{3}Σ[g]{-} (ν` ≥ 18,0) diffuse bands
Yan Bing, Pan Shou-Fu, Wang Zhi-Gang, et al.
Acta phys. sin., Vol: 54, No: 12
Structure and potential energy function of CH, NH and OH free radical ground and low-lying states
Li Quan, Zhu Zheng-He
Acta phys. sin., Vol: 55, No: 1
Structure of the molecular receptor 1,4,7,10-tetrakis[(S)-2-hydroxy-2-phenylethyl]-1,4,7,10-tetraazacyclododecane: A combined X-ray crystallographic and theoretical study producing an assessment of the crystal packing energy
Smith Christopher B., Buntine Mark A., Lincoln Stephen F., et al.
Austral. J. Chem., Vol: 59, No: 2
Structure of the molecular receptor 1,4,7,10-tetrakis[(S)-2-hydroxy-2-phenylethyl]-1,4,7,10-tetraazacyclododecane: A combined X-ray crystallographic and theoretical study producing an assessment of the crystal packing energy
Smith Christopher B., Buntine Mark A., Lincoln Stephen F., et al.
Austral. J. Chem., Vol: 59, No: 2
Spin polarization effect for molecule Ta[2]
Xie An-Dong
Chin. Phys., Vol: 15, No: 2
An ab initio study of the electronic structure of BCl[3]{2+} and its decomposition pathways
Thomas Luke H., Kaltsoyannis Nikolas
Phys. Chem. Chem. Phys., Vol: 8, No: 11.
On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes
Paddison Stephen J., Elliott James A.
Phys. Chem. Chem. Phys., Vol: 8, No: 18.
Мономолекуляpный pаспад анион-pадикалов изомеpных хлоpбензонтpилов. Квантовохимический анализ
Беpеговая И.В., Высоцкий В.П., Щеголева Л.Н.
Ж. структур. химии, Vol: 47, No: 2
Динамический беспоpядок в оксофтоpовольфpаматах аммония (NH[4])[3]WO[2]F[4] и (NH[4])[2]WO[3]F[3]
Войт Е.И., Войт А.В., Машковский А.А., и дp.
Ж. структур. химии, Vol: 47, No: 4
Driving the localized-to-delocalized transition in unsymmetrical dinuclear ruthenium mixed-valence complexes
D`Alessandro Deanna M., Keene F. Richard
Austral. J. Chem., Vol: 58, No: 11.
An ab initio pseudopotential study of M[n]Po (M = Cu, Ag, Au; n = 1, 2) systems
Surong Qi-Mu, Zhao Yongfang, Jing Xiaogong, et al.
Austral. J. Chem., Vol: 58, No: 11.
Femtosecond time-resolved geometry relaxation and ultrafast intramolecular energy redistribution in Ag[2]Au
Bernhardt Th.M., Hagen J., Socaciu L.D., et al.
ChemPhysChem., Vol: 6, No: 2
Absolute rate calculations: Atom and proton transfers in hydrogen-bonded systems
Barroso M., Arnaut L.G., Formosinho S.J.
ChemPhysChem., Vol: 6, No: 2
Investigation of multicomponent chemical short-range order in NiZr[2]
Hou Huai-Yu, Chen Guo-Liang, Chen Guang
Chin. Phys., Vol: 14, No: 4
Ab initio calculation on the analytic potential energy functions for the state α{3}Σ[u]{+} and the state b{3}Π[u] of spin-aligned trimer {7}Li[2]
Shi De-Heng, Sun Jin-Feng, Yang Xiang-Dong, et al.
Chin. Phys., Vol: 14, No: 8
Spin polarization effect for Os[2] molecule
Xie An-Dong, Yan Shi-Ying, Zhu Zheng-He, et al.
Chin. Phys., Vol: 14, No: 9
Conical intersections: a perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate `intersection space`
Paterson Martin J., Bearpark Michael J., Robb Michael A., et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 10
Ab initio study of chiral recognition in the propylene imine-, hydrogen peroxide complex
Su Zheng, Xu Yunjie
Phys. Chem. Chem. Phys., Vol: 7, No: 13
Rotational tunneling of methyl groups in low temperature phases of mesitylene: potentials and structural implications
Prager M., Grimm H., Natkaniec I.
Phys. Chem. Chem. Phys., Vol: 7, No: 13
Multireference calculations of the fluorescence, phosphorescence and photodissociation of p-chlorotoluene
Liu Ya-Jun, Lunell Sten
Phys. Chem. Chem. Phys., Vol: 7, No: 23
Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H[2]POSD
Gonzalez Leticia, Manz Jorn, Schmidt Burkhard, et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 24
Coherent phonon dynamics: Br[2] in solid Ar
Guhr M., Schwentner N.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
Experimental and theoretical investigation of the a {3}Π-X {3}Σ{-} transition of NH/D-Ne
Kerenskaya Galina, Schnupf Udo, Heaven Michael C., et al.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
A theoretical investigation of the vibrational states of HCO[2]{-} and its isotopomers
Krekeler C., Mladenovic M., Botschwina P.
Phys. Chem. Chem. Phys., Vol: 7, No: 5
The geometric (H/D) isotope effect in porphycene: grid-based Born-Oppenheimer vibrational wavefunctions vs. multi-component molecular orbital theory
Shibl M.F., Tachikawa M., Kuhn O.
Phys. Chem. Chem. Phys., Vol: 7, No: 7
Ab initio investigations of the C[3]S{+} cation and of its role during the reactions of C[3]{+} ions against atomic sulfur
Ndome H., Hochlaf M.
Phys. Chem. Chem. Phys., Vol: 7, No: 7
Topology of the adiabatic potential energy surfaces for the resonance states of the water anion
Haxton D. J., Rescigno T. N., McCurdy C. W.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 72, No: 2
Simultaneous real-time tracking of wave packets evolving on two different potential curves in H[2]{+} and D[2]{+}
Alnaser A. S., Ulrich B., Tong X. M., Litvinyuk I. V., Maharjan C. M., Ranitovic P., Osipov T., Ali R., Ghimire S., Chang Z., Lin C. D., Cocke C. L.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 72, No: 3
Local potential energy surface and vibration analysis for the S[2]O molecule
Han Hui-Xian, Peng Qian, Wen Zhen-Yi, et al.
Acta phys. sin., Vol: 54, No: 1
Theoretical study of the electronically excited states of B[4], B[4]{+} and B[4]{-}
Gillery C., Linguerri R., Rosmus P., et al.
Z. phys. Chem., Vol: 219, No: 4
SACM/CT study of product energy distributions in the dissociation of n-propylbenzene cations
Troe J., Ushakov V.G., Viggiano A.A.
Z. phys. Chem., Vol: 219, No: 5
Анализ колебательной стpуктуpы полосы 3418 A электpонного спектpа поглощения паpов пpопаналя-h[1] и -d[1]
Годунов И.А., Яковлев Н.Н., Абpаменков А.В., и дp.
Ж. физ. химии, Vol: 79, No: 10
From high resolution spectroscopy to the modeling of potential energy surfaces
Plazanet M., Johnson M.R., Trommsdorff H.P.
Оптика и спектроскопия, Vol: 98, No: 5
Паpаметpизованный эффективный потенциал для молекул и его оптимизация в однодетеpминантном пpиближении
Глушков В.Н., Фесенко С.И., Цауне А.Я.
Оптика и спектроскопия, Vol: 98, No: 6
Влияние комплексообpазования на спектpально-люминесцентные свойства и фотолиз молекулы метил[(4-аминофенил)сульфонил]каpбамата
Базыль О.К., Чайковская О.Н., Аpтюхов В.Я.
Оптика и спектроскопия, Vol: 98, No: 6
Высоковозбужденные электpонные состояния наномасштабных систем
Голубков Г.В., Иванов Г.К., Голубков М.Г.
Хим. физ., Vol: 24, No: 9
Chiral recognition in jet-cooled complexes
Seurre Nathalie, Le Barbu-Debus Katia, Lahmani Francoise, et al.
Austral. J. Chem., Vol: 57, No: 12
Double proton transfer using dissociable force fields
Lammers Sven, Meuwly Markus
Austral. J. Chem., Vol: 57, No: 12
Increased stability of NO and NS heterocyclic carbenes?
Graham David C., Yates Brian F.
Austral. J. Chem., Vol: 57, No: 4
Synthesis of aromatic species containing a heavier group 14 element by taking advantage of kinetic stabilization
Tokitoh Norihiro
Bull. Chem. Soc. Jpn., Vol: 77, No: 3
Ab initio extended density functional theory for strongly correlated electron systems: fundamental aspects of the broken-symmetry approach and possible applications for molecular material design
Yamanaka S., Yamaguchi K.
Bull. Chem. Soc. Jpn., Vol: 77, No: 7
Torsional barriers in aromatic molecular clusters as probe of the electronic properties of the chromophore
Jacoby C., Schmitt M.
ChemPhysChem., Vol: 5, No: 11
Molecular complexes of organometallic molecules with noble gases: the rotational spectrum of dimethylsilane-argon
Ottaviani P., Melandri S., Caminati W., et al.
ChemPhysChem., Vol: 5, No: 11
Potential energy landscape for conformationally grated secondary ubiquinone binding in the photosynthetic reaction center of Rhodobacter sphaeroides
Rahaman A., Wheeler R.A.
ChemPhysChem., Vol: 5, No: 2
The Diels-Alder reaction of ethene and 1,3-butadiene: An extended multireference ab initio investigation
Lischka H., Ventura E., Dallos M.
ChemPhysChem., Vol: 5, No: 9
Quantum dynamics study of the excited-state double-proton transfer in 2,2`-bipyridyl-3,3`-diol
Gelabert R., Moreno M., Lluch J.M.
ChemPhysChem., Vol: 5, No: 9
Coherent oscillation and ultrafast internal conversion of tetrafluoroethene after excitation at 197 nm
Trushin S.A., Sorgues S., FuSS W., et al.
ChemPhysChem., Vol: 5, No: 9
Spin polarization effect for Tc[2] molecule
Yan Shi-Ying, Zhu Zheng-He
Chin. Phys., Vol: 13, No: 12
FTIR and laser Raman spectra of 2-amino-5-bromobenzoic acid
Sundaraganesan N., Saleem H., Mohan S.
Indian J. Phys. ., Vol: 78, No: 6
Chaos-induced breaking of the Franck-Condon approximation for transition spectra in Jahn-Teller systems
Yamasaki Hisatsugu, Natsume Yuhei, Terai Akira, et al.
J. Phys. Soc. Jpn., Vol: 73, No: 6
Potential energy surface of the CO[2]{-} anion
Sommerfeld Thomas, Meyer Hans-Dieter, Cederbaum Lorenz S.
Phys. Chem. Chem. Phys., Vol: 6, No: 1
Spectroscopically-tested, improved, semi-empirical potentials forbiological molecules: calculations for glycine, alanine and proline
Brauer Brina, Chaban Galina M., Gerber R. Benny
Phys. Chem. Chem. Phys., Vol: 6, No: 10
Quantum freeenergies of theconformers of glycine on an ab initio potential energy surface
Miller Thomas F., Clary David C.
Phys. Chem. Chem. Phys., Vol: 6, No: 10
On the conformational equilibrium of glycolamide: a free jet millimetre-wave spectroscopy and computational study
Maris Assimo
Phys. Chem. Chem. Phys., Vol: 6, No: 10
B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity
Alagona Giuliano, Ghio Caterina, Monti Susanna
Phys. Chem. Chem. Phys., Vol: 6, No: 10
Collision-induced non-adiabatic transitions between the ion-pair states of molecular iodine: a challenge for experiment and theory
Tscherbul Timur V., Buchachenko Alexei A., Akopyan Mikhail E., et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 13
Theoretical study on photoexcitation dynamics of the K atom attached to helium clusters and the solvation structures of K*He[n] exciplexes
Takayanagi Toshiyuki, Shiga Motoyuki
Phys. Chem. Chem. Phys., Vol: 6, No: 13
Vibrational dynamics of SCCl[2] from the zero point to the first dissociation limit
Strickler Brent, Gruebele Martin
Phys. Chem. Chem. Phys., Vol: 6, No: 14
Infrared, Raman and far infrared spectra, ab initio calculations, and internal rotation of 3-fluoro-3-methyl-1-butyne
Guirgis Gamil A., Bell Stephen, Groner Peter, et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 15
Infrared absorption spectroscopy of the C[n]Xe (n = 2, 3, 5, 7, 9) species
Wang Haiyan, Szczepanski Jan, Vala Martin
Phys. Chem. Chem. Phys., Vol: 6, No: 16
Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin
Durbeej Bo, Eriksson Leif A.
Phys. Chem. Chem. Phys., Vol: 6, No: 16
Control of breaking strong versus weak bonds of BaFCH[3] by femtosecond IR + VIS laser pulses: theory and experiment
Lippert H., Manz J., Oppel M., et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 17
Thepure rotational spectra and hyperfine constants of SbN and SbP
Cooke Stephen A., Gerry Michael C.L.
Phys. Chem. Chem. Phys., Vol: 6, No: 19
Supersonic jet FTIR and quantum chemical investigations of ammonia/acetylene clusters
Liu Yaqian, Suhm Martin A., Botschwina Peter
Phys. Chem. Chem. Phys., Vol: 6, No: 19
A simple theoretical study of the ClH[2]{-} photoelectron spectrum
Manolopoulos David E., Alexander Millard H.
Phys. Chem. Chem. Phys., Vol: 6, No: 21
Ab initio study of the fluoride-ammonia clusters: F{-}-(NH[3])[n], n = 1-3
Wild D.A., Lenzer T.
Phys. Chem. Chem. Phys., Vol: 6, No: 22
Dissociation of acetone radical cation (CH[3]COCH[3]{+.} → CH[3]CO{+} + CH[3]{.}): An ab initio direct classical trajectory study
Anand Smriti, Schlegel H. Bernhard
Phys. Chem. Chem. Phys., Vol: 6, No: 22
A theoretical treatment of the A {2}Σ{+} state of the Ar×××HS/Ar×××SH van der Waals complex
Hirst David M., Doyle Richard J., Mackenzie Stuart R.
Phys. Chem. Chem. Phys., Vol: 6, No: 24
The lowest-lying excited singlet and triplet electronic states of propanal: an ab initio molecular orbital investigation of the potential energy surfaces
Buntine Mark A., Lee Chansik, Metha Gregory F.
Phys. Chem. Chem. Phys., Vol: 6, No: 4
Aurophilic attraction in binuclear complexes with Au(I) and Au(III). A theoretical study
Mendizabal Fernando, Pyykko Pekka
Phys. Chem. Chem. Phys., Vol: 6, No: 5
Rotational isomers of lactic acid: first experimental observation of higher energy forms
Borba Ana, Gomez-Zavaglia Andrea, Lapinski Leszek, et al.
Phys. Chem. Chem. Phys., Vol: 6, No: 9
The effects of charge on the potential energy function and energy levels for Cu[2]{n±} (n = 0, 1, 2)
Mao Hua-Ping, Wang Hong-Yan, Tang Yong-Jian, et al.
Acta phys. sin., Vol: 53, No: 1
Ab initio quantum chemical and molecular dynamics simulations study of lithium iodide in acetonitrile
Bako Imre, Megyes Tunde, Radnai Tamas, et al.
Z. phys. Chem., Vol: 218, No: 6
Квантовохимическое исследование диссоциации молекулы H[2] на кластеpах палладия
Мацуpа В.А., Панина Н.С., Потехин В.В., и дp.
Ж. общ. химии, Vol: 74, No: 7
Теоpетический анализ и экспеpиментальное исследование пpостpанственного стpоения и изомеpии азина ацетона и его циклизации в 3,5,5-тpиметил-4,5-дигидpо-1H-пиpазол
Кобычев В.Б., Витковская Н.М., Павлова Н.В., и дp.
Ж. структур. химии, Vol: 45, No: 5
Квантовохимическое исследование стpуктуpных и энеpгетических хаpактеpистик димеpов бензонитpила
Сизова О.В., Соколова Е.П., Баpановский В.И., и дp.
Ж. структур. химии, Vol: 45, No: 5
Молекула озона: хаpактеpистика низших электpонных состояний
Рябинкин И.Г., Новаковская Ю.В., Степанов Н.Ф.
Ж. физ. химии, Vol: 78, No: 3
Новый потенциал межмолекуляpных взаимодействий для моделиpования воды и водных pаствоpов в шиpокой области паpаметpов состояния
Бушуев Ю.Г., Давлетбаева С.В.
Изв. РАН. Сер. хим., Vol: , No: 4
Изотопический эффект в спектpах линейных молекул типа XY[2](D[∞h])
Лободенко Е.И., Быков А.Д.
Оптика атмосферы и океана, Vol: 17, No: 11.
Повеpхность потенциальной энеpгии CH[3]Cl
Никитин А.В.
Оптика атмосферы и океана, Vol: 17, No: 11.
Квантово-химическое исследование спектpально-люминесцентных свойств и фотолиза молекулы метил[(4-аминофенил)сульфонил]каpбамата
Базыль О.К., Чайковская О.Н., Аpтюхов В.Я., Майеp Г.В.
Оптика и спектроскопия, Vol: 97, No: 1
Пpименение инстантонного методак исследованию спектpов туннельного pасщепления нежестких молекуляpных систем. II. Возбужденные состояния
Иpошников Г.С., Суханов Л.П.
Оптика и спектроскопия, Vol: 97, No: 5
Влияние темпеpатуpы и давления на пеpенос атома водоpода в туннельных твеpдофазных pеакциях
Тpахтенбеpг Л.И., Фокеев А.А., Клочихин В.Л., и дp.
Хим. физ., Vol: 23, No: 6
Электpонно-вpащательное взаимодействие и веpоятность пеpехода c{1}Σ[u]{-}b{1}Σ[g]{+} в молекуле кислоpода
Минаев Б.Ф., Ящук Л.Б.
Химия высок. энергий, Vol: 38, No: 4
Относительный вклад диабатических и адиабатических каналов в фотоизомеpизацию и фотоциклизацию диаpилэтиленов
Казаков С.П., Разумов В.Ф., Алфимов М.В.
Химия высок. энергий, Vol: 38, No: 4
Electronic structure of sulfanenitriles
Bharatam Prasad V., Amita, Kumar P. Senthil
Bull. Chem. Soc. Jpn., Vol: 76, No: 10
Lowest electronically excited triplet states of 1,2,4,5-tetracyanobenzene and tetracyanopyrazine by matrix-isolation infrared spectroscopy combined with a density-functional-theory calculation
Akai Nobuyuki, Miura Isamu, Kudoh Satoshi, et al.
Bull. Chem. Soc. Jpn., Vol: 76, No: 10
Molecular modeling of the solvent structuring of DMSO around cellulose triacetate
Yu I., Ueda K., Nakayama H.
Bull. Chem. Soc. Jpn., Vol: 76, No: 3
Theoretical study on the structures and absorption properties of yellow azomethine dyes
Ichijima S., Fukunaga H., Kobayashi H., et al.
Bull. Chem. Soc. Jpn., Vol: 76, No: 4
Photoisomerization and fluorescence properties of hemiindigo compounds having intra-molecular hydrogen bonding
Ikegami M., Arai T.
Bull. Chem. Soc. Jpn., Vol: 76, No: 9
On the dissociation of aromatic radical anions in solution
Laage D., Burghardt I., Sommerfeld Th., et al.
ChemPhysChem., Vol: 4, No: 1
Ab ionitio study on the mechanism of the atmospheric reaction OH + O[3]→HO[2] + O[2]
Peiro-Garcia Julio, Nebot-Gil Ignacio
ChemPhysChem., Vol: 4, No: 8
Adducts of xenon with organic molecules: rotational spectrum of dimethyl ether-Xe
Favero Laura B., Velino Biagio, Millemaggi Aldo, et al.
ChemPhysChem., Vol: 4, No: 8
The characteristics of doubly and triply charged ions C[2]{2+}, C[2]{2-} and C[2]{3+}
Zhu Zheng-He, Wang Rong
Chin. Phys., Vol: 12, No: 11
Electronic state and potential energy function for UH{2+}
Wang Hong-Yan, Zhu Zheng-He, Meng Da-Qiao, Wang Xiao-Lin
Chin. Phys., Vol: 12, No: 2
Potential energy curves and dissociation energies of diatomic indium halides
Mishra S.K., Yadav Raj K.S., Rai S.B., et al.
Indian J. Phys. B., Vol: 77, No: 2
Fourier transform emission spectroscopy of the A{1}Π-X{1}Σ{+} transition in {74}Ge{80}Se
Shetty B.J., Kshirsagar R.J., Balasubramanian T.K.
Indian J. Phys. B., Vol: 77, No: 4
Quantum fluctuations in a four-body Coulomb system and breakdown of the adiabatic approximation
Takada Yasutami, Cui Tian
J. Phys. Soc. Jpn., Vol: 72, No: 10
Matrix-isolation FT-IR spectra and molecular orbital calcualtions on neutral N,N-dimethylglycine
Gomez-Zavaglia A., Reva I.D., Fausto R.
Phys. Chem. Chem. Phys., Vol: 5, No: 1
Low temperature FT-IR and molecular orbital study of N,N-dimetylglycine methyl ester: Proof for different ground conformational states in gas phase and in condensed media
Gomez-Zavaglia A., Fausto R.
Phys. Chem. Chem. Phys., Vol: 5, No: 1
Dissipative wave packet dynamics of the intramolecular hydrogen bond in o-phthalic acid monomethylester
Kuhn O., Naundorf H.
Phys. Chem. Chem. Phys., Vol: 5, No: 1
Role of the middle and long range parts of the NO[2] potential energy surfaces: anomalous density of states and recombination rate constant
Heilliette S., Delon A., Reignier D., et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 10
Fine structure and radiative lifetime of the low-lying triplet states of the helium excimer
Minaev B.
Phys. Chem. Chem. Phys., Vol: 5, No: 11
Quantum mechanical studies of methyl bromoperoxide isomers and the CH[3]O+BrO reaction
Papayannis D.K., Melissas V.S., Kosmas A.M.
Phys. Chem. Chem. Phys., Vol: 5, No: 14
Urea and methylurea dipole-bound anions
Lecomte F., Lucas B., Gregoire G., et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 15
Spectroscopic properties of interstellar molecules: theory and experiment
Botschwina P.
Phys. Chem. Chem. Phys., Vol: 5, No: 16
Ab initio calculations on first row transition metal hydrides TMH{n+1)+} (TM=Sc-Cu, n=0-2)
Wilson David J.D., Marsden Colin J., von Nagy-Felsobuki Illak I.
Phys. Chem. Chem. Phys., Vol: 5, No: 2
Experimental and theoretical study on the electronic states and spectra of InBr
Yang Xinzheng, Lin Meirong, Zou Wenli, et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 21
Transition states for H atom transfer reactions in the CH[2]CH[2]OH radical: The effect of a water molecule
Teixeira-Dias Jose J.C., Furlani Thomas R., Shores Kevin S., et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 22
Photoisomerization of simple merocyanines: a theoretical and experimental comparison with polyenes and symmetric cyanines
Baraldi I., Momicchioli F., Ponterini G. et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 6
Matrix isolation photolysis study of tetrazolo[1,5-b]pyridaxine
Hill B.T., Platz M.S.
Phys. Chem. Chem. Phys., Vol: 5, No: 6
Bonding in radon hexafluoride: An unusual relativistic problem?
Filatov M., Cremer D.
Phys. Chem. Chem. Phys., Vol: 5, No: 6
Ab initio calculations on the ground and low-lying excited states of InH
Zou W., Lin M., Xinzheng L. et al.
Phys. Chem. Chem. Phys., Vol: 5, No: 6
The tetrathiafulvalene dication in the gas phase: its formation and stability
Nielsen S.B., Nielsen M.B., Jensen H.J.A.
Phys. Chem. Chem. Phys., Vol: 5, No: 7
Investigating the gas-phase chemical reactions of molecular dications
Price S.D.
Phys. Chem. Chem. Phys., Vol: 5, No: 9
Synthesis, spectroscopy and structure of CF[3]CH[2]OCN, CF[3]CH[2]NCO, and (CF[3]CH[2]O)[2]CNH
Pasinszki T., Havasi B.
Phys. Chem. Chem. Phys., Vol: 5, No: 9
Criticality of the electron-nucleus cusp condition to local effective potential-energy theories
Pan Xiao-Yin, Sahni Viraht
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 67, No: 1
Modeling LiH potential-energy curves: An approach based on integration in finite space
Altunata S. N., Field R. W.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 67, No: 2
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
Iannuzzi Marcella, Laio Alessandro, Parrinello Michele
Phys. Rev. Lett., Vol: 90, No: 23
Кинетические, спектральные и квантово-химические исследования термических превращений перфторолефинов
Колбановский Ю.А., Борисов Ю.А., Гарретт Б.Ц., и др.
Рос. хим. ж., Vol: 47, No: 2
Concentration-dependent variation of {1}H0NMR chemical shifts of aromatic protons in sampangine derivatives
Katsuyama I., Khalil A.A., Dunbar C., et al.
Spectrosc. Lett., Vol: 36, No: 5-6
Potential energy functions and molecular reaction dynamics for LiH, LiO and LiOH
Luo De-Li, Meng Da-Qiao, Zhu Zheng-He
Acta phys. sin., Vol: 52, No: 10
Trapping effect modeling for SiC power MESFETs
Yang Lin-An, Zhang Yi-Men, Yu Chen-Li, Zhang Yu-Ming
Acta phys. sin., Vol: 52, No: 2
Ab initio MRD-CI study of the electronic spectrum of tribromomethanol Br[3]COH and the photofragmentation along Br-C and C-O cleavage
Muhlhauser M.
Z. phys. Chem., Vol: 217, No: 3
Theoretical study of the dissociation and isomerization of NCS
Diehr M., Chambaud G., Werner H.-J.
Z. phys. Chem., Vol: 217, No: 3
Пространственное и электронное строение селеноанизола. Квантовохимическое исследование
Бжезовский В.М., Капустин Е.Г.
Ж. общ. химии, Vol: 73, No: 1
Потенциальные функции внутpеннего вpащения по связи C[sp{2}]-O и внутpимолекуляpные взаимодействия в соединениях n-RC[6]H[4]OCH[3]
Бжезовский В.М., Капустин Е.Г., Ильченко Н.Н.
Ж. общ. химии, Vol: 73, No: 10
Пространственное и электронное строение молекул C[6]H[5]XCF[3] (X=O или S). Квантовохимическое исследование
Бжезовский В.М., Капустин Е.Г., Ягупольский Л.М.
Ж. общ. химии, Vol: 73, No: 2
Квантовохимическое исследование молекулы анизола
Бжезовский В.М., Капустин Е.Г.
Ж. общ. химии, Vol: 73, No: 3
Квантово-химический расчет спектрально-люминесцентных и физико-химических свойств анизидинов
Артюхов В.Я., Морев А.В.
Ж. прикл. спектроскопии, Vol: 70, No: 2
Расчет спектpоскопических постоянных для основных электpонных состояний молекул KRb и RbCs
Смиpнов А.Д.
Ж. структур. химии, Vol: 44, No: 5
Неадиабатический pасчет энеpгий pовибpонных теpмов и колебательных волновых функций электpонных состояний 3s, 3d{3}Λ[g]{+} комплекса H[2]
Кузьменко Н.Е., Пичугина Д.А.
Ж. физ. химии, Vol: 77, No: 12
Расчет молекулярных постоянных для основных электронных состояний гетероядерных двухатомных молекул щелочных металлов
Смирнов А.Д.
Ж. физ. химии, Vol: 77, No: 3
Расчет молекулярных постоянных для основных и возбужденных электронных состояний молекул CuAg и CuAu
Смирнов А.Д.
Ж. физ. химии, Vol: 77, No: 7
Внутримолекулярная потенциальная функция молекулы H[2]Se
Жабина Е.А., Синицын Е.А., Улеников О.Н.
Изв. вузов. Физ., Vol: 46, No: 1
О механизме CssN-мигpации алкоксикаpбонильных гpупп в pеакциях илидов пиpидиния с изоцианатами
Гололобов Ю.Г., Кашина Н.В., Линченко О.А., и дp.
Изв. РАН. Сер. хим., Vol: , No: 10
Геометрия переходного состояния в реакциях радикального отрыва: сравнение межатомных расстояний в моделях пересекающихся парабол и кривых Морзе с квантово-химическими расчетами
Шестаков А.Ф., Денисов Е.Т.
Изв. РАН. Сер. хим., Vol: , No: 2
Молекулярно-статистичекий расчет термодинамических характеристик адсорбции азотсодержащих гетероциклов на графитированной термической саже. Сообщ. 1. Азины
Яшкин С.Н., Светлов Д.А., Буряк А.К.
Изв. РАН. Сер. хим., Vol: , No: 2
Строение, термохимия и конформационный анализ пероксидов ROOR и гидропероксидов ROOH (R=Me, Bu{t}, CF[3])
Хурсан С.Л., Антоновский В.Л.
Изв. РАН. Сер. хим., Vol: , No: 6
Электpонное стpоение и pеакционная способность S-S-дикатионов
Писаpев С.А., Шевченко Н.Е., Ненайденко В.Г., Баленкова Е.С.
Изв. РАН. Сер. хим., Vol: , No: 8
Реакция каталитического олефиниpования каpбонильных соединений. Исследование стеpеоселективности обpазования алкенов
Ненайденко В.Г., Коpотченко В.Н., Шластин А.В., и дp.
Изв. РАН. Сер. хим., Vol: , No: 8
Исследование ковалентных и триплетных ионно-парных состояний молекулы фтора методом MRDCI
Делягина И.А., Кох Д.Б., Правилов А.М.
Оптика и спектроскопия, Vol: 94, No: 2
Спин-оpбитальное взаимодействие в молекуле кислоpода вблизи пpедела диссоциации
Минаев Б.Ф., Ящук Л.Б.
Оптика и спектроскопия, Vol: 95, No: 4
Поверхность потенциальной энергии кооперативного туннелирования протонов в катионе C[2]H[3]{+}
Иргибаева И.С.
Теор. и эксперим. химия, Vol: 39, No: 2
Радиационные пеpеходы молекуляpного иона H[2]{+}
Лебедев В.С., Пpесняков Л.П., Собельман И.И.
Успехи физ. наук, Vol: 173, No: 5
Геометрия энергетичской поверхности и конформационная динамика: от углеводородов - к белкам и пептидам
Шайтан К.В., Беляков А.А., Леонтьев К.М., и др.
Хим. физ., Vol: 22, No: 2
Dynamique et interference de paquets d`ondes dans les atomes et dimeres d`alcalins
Bouchene M.A.
Ann. phys. (Fr.), Vol: 27, No: 6
Femtochemistry of Norrish type-I reactions. III. Highly excited ketones-theoretical
Diau E.W.-G., Kotting C., Solling Th.I., Zewail A.H.
ChemPhysChem., Vol: 3, No: 1
Femtochemistry of Norrish type-I reactions. IV. Highly excited ketones-experimental
Diau E.W.-G., Kotting C., Solling Th.I., Zewail A.H., De Feyter St.
ChemPhysChem., Vol: 3, No: 1
Density functional studies of the ground- and excited-state potential-energy curves of stilbene cis - trans isomerization
Han Wen-Ge, Lovell Timothy, Liu Tiqing et al.
ChemPhysChem., Vol: 3, No: 2
Geometry optimisation of aluminium clucters using a genetic algorithm
Lloyd Lesley D., Johnston Roy L., Roberts Chistopher et al.
ChemPhysChem., Vol: 3, No: 5
Multireference perturbation study of ClF[4]{+}
Taketsugu Tetsuya, Wales D.J.
Phys. Chem. Chem. Phys., Vol: 4, No: 10
The performance of the IMOMO and IMOHC integrated methods in predicting geometry, frequency and energy of reaction and activation in hydrogen abstraction reactions
Espinosa-Garcia J.
Phys. Chem. Chem. Phys., Vol: 4, No: 10
Time-resolved dual fluorescence of 1-phenylpyrrole in acetonitrile: moleular dynamics simulations of solvent response to twisted intramolecular charge transfer
Manz J., Proppe B., Schmidt B.
Phys. Chem. Chem. Phys., Vol: 4, No: 10
Photoisomerization mechanisms and photoselectivity of the stereoisomers of 1-(pyrid-n-y),4-phenylbuta-1,3-diene
Bartocci G., Galiazzo G., Latterini L., et al.
Phys. Chem. Chem. Phys., Vol: 4, No: 13
Molecular structure and infrared spectra of dimethyl malonate: A combined quantumchemical and matrix-isolation spectroscopic study
Lopes S., Lapinski L., Fausto R.
Phys. Chem. Chem. Phys., Vol: 4, No: 24
Molecular structure and infrared spectra of dimethyl oxalate
Lopes S.B., Lapinski L., Fausto R.
Phys. Chem. Chem. Phys., Vol: 4, No: 6
An ab initio study of the photodissociation of HN[3] moleucles following excitation in the A{1}A```←X{1}A` absorption system
Cook P.A., Jimeno P., Ashfold M.N.R., et al.
Phys. Chem. Chem. Phys., Vol: 4, No: 9
Generalized diatomics-in-molecules method for polyatomic anions
Belyaev A. K., Tiukanov A. S., Domcke W.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 65, No: 1
Core-ionized states and spectra of Be and Mg dimers
Dobrodey N. V., Streltsov A. I., Cederbaum L. S.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 65, No: 2
Optimal use of time-dependent probability density data to extract potential-energy surfaces
Kurtz Lukas, Rabitz Herschel, Vivie-Riedle Regina de
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 65, No: 3
Calculation of parity-violation effects for the C-F stretching mode of chiral methyl fluorides
Schwerdtfeger Peter, Laerdahl Jon K., Chardonnet Christian
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 65, No: 4
Chemi-ionization of mercury atoms: Potential curves and estimates of the total ionization cross sections
Cohen James S., Martin Richard L., Collins Lee A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 66, No: 1
Determination of the Cs[2] 0[g]{-}(P[3/2]) potential curve and of Cs 6P[1/2,3/2] atomic radiative lifetimes from photoassociation spectroscopy
Amiot C., Dulieu O., Gutterres R. F., Masnou-Seeuws F.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 66, No: 5
Experimental studies of the NaRb ground-state potential up to the v{[double-prime]} = 76 level
Docenko O., Nikolayeva O., Tamanis M., Ferber R., Pazyuk E. A., Stolyarov A. V.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 66, No: 5
Study on structure and analytic potential energy function for ground state X {1}Σ{+} of LaCl molecules
Chen Lin-Hong, Shang Ren-Cheng
Acta phys. sin., Vol: 51, No: 11
The structure and potential energy function of CUO
Xue Wei-Dong, Wang Hong-Yan, Xhu Zheng-He, et al.
Acta phys. sin., Vol: 51, No: 11
Barrier trees of degenerate landscapes
Flamm Ch., Hofacker I.L., Stadler P.F., et al.
Z. phys. Chem., Vol: 216, No: 2
Пpивитые к активиpованной повеpхности диоксида кpемния pадикалы, магнитные паpаметpы, стpуктуpа и химическая динамика
Пеpгушов В.И.
Вестн. МГУ. Сер. 2, Vol: 43, No: 5
Конформационный состав стероизомеров 2,4,5-замещенных 1,3,2-диоксаборинанов
Кузнецов В.В., Алексеева Е.А., Худяков В.В., Левшов Ю.А.
Ж. общ. химии, Vol: 72, No: 3
Неэмпирические квантово-механические расчеты строения и конформаций молекулы 2,2-дихлорэтаналя в низшем синглетном возбужденном электронном состоянии
Батаев В.А., Кудич А.В., Абраменков А.В., Годунов И.А.
Ж. общ. химии, Vol: 72, No: 7
Кулоновская дисторсия карбододекаэдра C[20]{2+}
Поклонский Н.А., Кисляков Е.Ф., Бубель О.Н., Вырко С.А.
Ж. прикл. спектроскопии, Vol: 69, No: 3
Неэмпирическое исследование строения енольных форм β-дикетонов RCOCH[2]COR (R=H, CH[3], CF[3])
Слизнев В.В., Лапшина С.Б., Гиричев Г.В.
Ж. структур. химии, Vol: 43, No: 1
Неэмпирическое исследование динамики ядер в нежестких молекулах LiReO[4] и K[2]SO[4]
Маренич А.В., Соломоник В.Г.
Ж. структур. химии, Vol: 43, No: 6
Строение конформационо нежестких молекул карбонильных соединений в основном и возбужденных электронных состояниях: эксперимент и теория
Годунов И.А., Батаев В.А., Яковлев Н.Н., Пупышев В.И.
Ж. физ. химии, Vol: 76, No: 11
Расчет молекулярных постоянных для основных электронных состояний димеров щелочных металлов на основе комбинированных потенциальных кривых
Смирнов А.Д.
Ж. физ. химии, Vol: 76, No: 2
Электронная структура, физико-химические и спектрально-люминесцентные свойства некоторых иммунотропных молекул класса 8-азастероидов
Базыль О.К., Архтюхов В.Я., Майер Г.В.
Изв. вузов. Физ., Vol: 45, No: 4
Биядерные и полиядерные комплексы перехрдных металлов с макроциклическими лигандами. Сообщение 2. Новое макроциклическое основание Шиффа в реакции 4-трет-бутил-2,6-диформилфенола с 1,2-диаминобензолом. Синтез, структурное, спектральное и теоретическое исследование
Устынюк Ю.А., Борисова Н.Е., Носова В.М. и др.
Изв. РАН. Сер. хим., Vol: , No: 3
Реакции моно- и бимолекулярного переноса атома водорода алкильных радикалов: анализ с использованием параболической модели и метода функционала плотности
Шестаков А.Ф., Денисова Т.Г., Денисов Е.Т., Емельянова Н.С.
Изв. РАН. Сер. хим., Vol: , No: 4
Синтез новых CF[3]-содержащих 3,4-дигидро-2Н-пиранов
Красовский А.Л., Ненайденко В.Г., Баленкова Е.С.
Изв. РАН. Сер. хим., Vol: , No: 4
Новые элементоорганические бетаины, содержащие структурные фрагменты {(+)}E{15}-C-E{14}-X{(-)} и {(+)}E{15}-C-E{14}{(-)} (E{15}=P, As; E{14}=Si, Ge, Sn; X=C, S, O, NR)
Борисов И.В., Нечаев М.С., Хрусталев В.Н., и др.
Изв. РАН. Сер. хим., Vol: , No: 5
Изтопоически инвариантные параметры Данхэма и потенциальная функция молекулы HCl
Величко Т.И., Михайленко С.Н.
Оптика и спектроскопия, Vol: 92, No: 6
Расчет молекулярных постоянных для X{1}Σ[g]{+}-, A{1}Σ[u]{+}, B{1}Π[u]-, a{3}Σ[u]{+}-состояний {39}K[2]
Смирнов А.Д.
Оптика и спектроскопия, Vol: 93, No: 5
Conformational prefence of β-aryldehydroalanine. Solid-state conformaConformational of tripeptide possessing a (Z)-β-(1-pyrenyl)dehydroalanine residue in the second position
Inai Y., Oshikawa T., Yamashita M., et al.
Bull. Chem. Soc. Jpn., Vol: 74, No: 5
Binding in the Ar-I[2](X{1}Σ[g]{+}) complex: A challenge for theory and experiment
Naumkin F.Y.
ChemPhysChem., Vol: 2, No: 2
All-electron ab initio investigation of the electronic states of the PdC molecule
Shim I., Gingerich K.A.
ChemPhysChem., Vol: 2, No: 2
Femtochemistry of norrish type-I reactions. I. Experimental and theoretical studies of acetone and related ketones on the S[1] surface
Diau E.W.-G., Kotting C., Zewail A.H.
ChemPhysChem., Vol: 2, No: 5
Gauche, ortho, transoid and anti conformations of the tetrasilanes SiMe[3]SiX[2]SiX[2]SiMe[3] (X=H, F, Cl, Br, I): A computational and vibrational spectroscopic study
Zink R., Tekautz G., Kleewein A., et al.
ChemPhysChem., Vol: 2, No: 6
Study of analytic potential energy function and stability for PuO{n+} with density functional theory
Li Quan, Liu Xiao-ya, Wang Rong et al.
Chin. Phys., Vol: 10, No: 6
Comment on "The calculation of potential curve of A{1}Σ{+} state of {7}LiH from experimental data"
Sharma Arvind K., Chandra Suresh, Behere S.H.
Indian J. Phys. B., Vol: 75, No: 5
Reply to the comment on "The calcualtion of potential curve of A{1}Σ{+} state of {7}LiH from experimental data" by Arvind K. Sharma, Suresh Chandra and S. N. Behere
Al-Tuwirqi Reem, Rafi M.
Indian J. Phys. B., Vol: 75, No: 5
Quantum mechanical structural studies on 2-butanone in the ground and excited electronic states and electronic spectra of its conformers
Sharma A., Gupta V.P., Virdi A., et al.
Indian J. Pure and Appl. Phys., Vol: 39, No: 8
Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface
Siebert Rudiger, Schinke Reinhard, Bittererova Martina
Phys. Chem. Chem. Phys., Vol: 3, No: 10
Vaccum ultraviolet photochemistry of methane, silane and germane
Cook Phillip A., Ashfold Michael N.R., Jee Yun-Jung et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 10
Analytical global potential energy surfaces of the two lowest {2}A` states of NO[2]
Reignier D., Stoecklin T., Halvick P. et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 14
Valley ridge inflection points on the potential energy surfaces of H[1]S, H[2]Se and H[2]CO
Quapp Wolfgang, Melnikov Vladlen
Phys. Chem. Chem. Phys., Vol: 3, No: 14
Rotational spectroscopy of the gas phase complex of water and bromine monochloride in the microwave region: geometry, binding strength and charge transfer
Davey J.B., Legon A.C.
Phys. Chem. Chem. Phys., Vol: 3, No: 15
Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium
Junqueira Georgia M.A., Rocha William R., De Almeida Wagner B., et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 17
Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction ofspectral features
Aquilanti V., Bartolomei M., Cappelletti D., et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 18
Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory
Cabral B.J.C., Guedes R.C., Pai-Panandiker R.S., et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 19
Conformational isomerism in methyl cyanoacetate: A combined matrix-isolation infrared spectroscopy and molecular orbital study
Reva I.D., Ilieva S.V., Fausto R.
Phys. Chem. Chem. Phys., Vol: 3, No: 19
MCSCF response calcualtions of the excited states properties of the O[2] molecule and a part of its spectrum
Minaev Boris F., Minaeva Valentina A.
Phys. Chem. Chem. Phys., Vol: 3, No: 5
Infrared and Raman spectra, conformational stability, ab initio calcualtions of structure and vibrational assignment of 5-fluoropent-2-yne
Bell Stephen, Zhu Xiaodong, Guirgis Gamil A., Durig James R.
Phys. Chem. Chem. Phys., Vol: 3, No: 5
On the molecular and vibrational structure of 1,6,6aλ{4}-trithiapentalenes. Analysis of the "bell-clapper" asymmetrical S-S-S stretching mode
Spanget-Larsen Jens, Andersen Kristine B.
Phys. Chem. Chem. Phys., Vol: 3, No: 6
The second virial coefficient of quadrupolar two center Lennard-Jones models
Menduina Carlos, McBride Carl, Vega Carlos
Phys. Chem. Chem. Phys., Vol: 3, No: 7
Structure and dynamics of triethylamine and tripropylamine radical cations generated in AlPO[4]-5 by ionizing radiation: an EPR and MO study
Liu Wei, Yamanaka Shoji, Shiotani Masaru et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 9
The energetically favorable cis peptide bond for the azaglycine-containing peptide: For-AzGly--NH[2] model
Lee Ho-Jin, Song Jong-Won, Choi Young-Sang et al.
Phys. Chem. Chem. Phys., Vol: 3, No: 9
Cold atomic collisions studied by molecular spectroscopy
Samuelis C., Tiesinga E., Laue T., Elbs M., Knockel H., Tiemann E.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 63, No: 1
Energy and radiative properties of the low-lying NaRb states
Zaitsevskii A., Adamson S. O., Pazyuk E. A., Stolyarov A. V., Nikolayeva O., Docenko O., Klincare I., Auzinsh M., Tamanis M., Ferber R., Cimiraglia R.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 63, No: 5
Saddle points of potential-energy surfaces for symmetric triatomic molecules determined by an algebraic approach
Zheng Yujun, Ding Shiliang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 64, No: 3
Variational description of the helium trimer using correlated hyperspherical harmonic basis functions
Barletta P., Kievsky A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 64, No: 4
Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen
Stallcop James R., Partridge Harry, Levin Eugene
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 64, No: 4
Observation of cold state-selected cesium molecules formed by stimulated Raman photoassociation
Tolra Bruno Laburthe, Drag Cyril, Pillet Pierre
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 64, No: 6
Thermodynamic and structural aspects of the potential energy surface of simulated water
Starr Francis W., Sastry Srikanth, Nave Emilia La, Scala Antonio, Stanley H. Eugene, Sciortino Francesco
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 4, No: 1
Double-Well States of Ungerade Symmetry in H[2]: First Observation and Comparison with Ab Initio Calculations
Lange A. de, Hogervorst W., Ubachs W., Wolniewicz L.
Phys. Rev. Lett., Vol: 86, No: 14
Macrodimers: Ultralong Range Rydberg Molecules
Boisseau Christophe, Simbotin Ionel, Cote Robin
Phys. Rev. Lett., Vol: 88, No: 13
Network Topology of a Potential Energy Landscape: A Static Scale-Free Network
Doye Jonathan P. K.
Phys. Rev. Lett., Vol: 88, No: 23
A computational study of the mechanism for the C[6]H[5]+CH[2]O reaction
Xia W.S., Lin M.C.
Radiat. Prot. Dosim., Vol: 93, No: 2
Structure and potential energy function investigation on UH and UH[2] molecules
Luo De-li, Sun Ying, Liu Xiao-ya, et al.
Acta phys. sin., Vol: 50, No: 10
Structures and potential energy functions of Pu[3] molecule
Da-qiao Meng, Gang Jiang, Xiao-ya Liu et al.
Acta phys. sin., Vol: 50, No: 7
Density of loosely bound states in a triatomic molecule: The role of long range interactions
Heilliette S., Delon A., Jost R., et al.
Z. phys. Chem., Vol: 215, No: 8
Исследование строения и конформаций молекулы хлораля (CCl[3]CHO) в основном и нижшем триплетном электронных состояниях
Батаев В.А., Михайлов М.Н., Абраменков А.В. и др.
Ж. структур. химии, Vol: 42, No: 1
Неэмпирические квантовомеханические расчеты строения и конформаций молекулы 2,2-дихлорэтаналя в основном и низшем триплетном возбуждении электронных состояниях
Батаев В.А., Кудич А.В., Абраменков А.В., Годунов И.А.
Ж. структур. химии, Vol: 42, No: 1
Исследование структурных и термодинамических свойств некоторыхсмектических и сегнетоэлектрических жидких кристаллов методом Монте-Карло
Яйлоян С.М., Бежанова Л.С., Абрамян Э.Б.
Ж. структур. химии, Vol: 42, No: 2
Ab initio расчет основного и ряда возбужденных состояний аниона BrO{-}
Минаев Б.Ф., Хоменко Е.М., Билан Е.А.
Ж. структур. химии, Vol: 42, No: 3
Кристаллическая и молекулярная структура N-метил-N-нитроанилина
Преждо В.В., Быкова А.С., Гловяк Т. и др.
Ж. структур. химии, Vol: 42, No: 3
Исследование потенциальной поверхности тетрааланин-пептида путем последовательного запирания молекулярно-динамической траектории системы в бассейны притяжения
Кривов С.В., Чекмарев С.Ф., Карплус М.
Ж. структур. химии, Vol: 42, No: 6
Неэмпирические модели комплексов с линейной водородной связью
Суханов Л.П., Железняков В.В., Закамская Н.Л.
Ж. физ. химии, Vol: 75, No: 11
Крутильные колебания и равновесная структура молекулы B[2]F[4]
Новосадов Б.К., Тарасов Ю.И., Кочиков И.В. и др.
Ж. физ. химии, Vol: 75, No: 11
Вибронный T[1]←S[0]-спектр и строение молекулы 2-хлорэтаналя в T[1]-состоянии
Годунов И.А., Яковлев Н.Н., Абраменокв А.В.
Ж. физ. химии, Vol: 75, No: 3
Роль промотирующих мод и реорганизации реагентов при туннелировании H-атомов в системе флуорен-акридин
Трахтенберг Л.И., Фокеев А.А., Долин С.П.
Ж. физ. химии, Vol: 75, No: 6
Квантово-химическое исследование возбужденных состояний радикала HO[2]
Минаев Б.Ф., Хоменко Е.М., Лобода А.А.
Ж. физ. химии, Vol: 75, No: 7
Одно- и двумерная модели торсионных и инверсионных колебаний 2-хлорэтаналя в низшем синглетном возбужденном состоянии
Батаев В.А., Абраменков А.В., Годунов И.А.
Ж. физ. химии, Vol: 75, No: 8
Вибронный S[1]←S[0]-спектр и строение молекулы 2-хлорэтаналя в S[1]-состоянии
Годунов И.А., Яковлев Н.Н., Абраменков А.В.
Ж. физ. химии, Vol: 75, No: 9
Неэмпирическое исследование строения и конформаций 2-фторэтаналя в основном и низших возбужденных электронных состояниях
Батаев В.А., Абраменков А.В., Годунов И.А.
Изв. РАН. Сер. хим., Vol: , No: 6
Электронная структура и спектр флуоресценции катиона HeO{+}
Петров А.Н., Панин А.И.
Оптика и спектроскопия, Vol: 90, No: 3
Спектроскопия фотоассоциации столкновительных пар атомов ртути: определение параметров молекулярных термов
Зуев В.С., Иден Д.Г., Тран Х.С.
Оптика и спектроскопия, Vol: 90, No: 4
Частично ограниченный метод Хартри-Фока для синглетных возбужденных состояний
Глушков В.Н.
Оптика и спектроскопия, Vol: 91, No: 2
Ab initio расчет электрических дипольных моментов переходов между валентными состояниями молекулы кислорода
Минаев Б.Ф., Телятник Л.Г.
Оптика и спектроскопия, Vol: 91, No: 6
Молекулярно-динамическое изучение атмосферной гидратации монооксида и диоксида углерода
Галашев А.Е., Чуканов В.Н., Пожарская Г.И.
Хим. физ., Vol: 20, No: 9
Квантово-химическое исследование влияния замещения хлором на спектрально-люминисцентные свойства и фотолиз фенола и его комплексов с водой
Базыль О.К., Артюхов В.Я., Майер Г.В., Соколова И.В.
Химия высок. энергий, Vol: 35, No: 1
Compounds of the 16-membered macrocyclic tetraamine (4RS,12RS)-2,2,4,10,10,12-hexamethyl-1,5,9,13-tetraazacyclohexadecane with cobalt(II), nickel(II), copper(II) and zinc(II); structural and molecular mechanics studies
Curtis Neil F., Gladkikh Olga P.
Austral. J. Chem., Vol: 53, No: 9
Ro-vibrational transition energies and absorption intensities of the {1}Λ[1] states of H[2]O, He[2]O[2+} and He[2]S{2+}
Hughes Sudarko J.M., Nagy-Felsobuki E.I. von
Austral. J. Phys., Vol: 53, No: 5
Optical-optical double-resonance spectroscopy of the 1[u]({3}P[2]) and 2u({3}P[2]) states of I[2] through the A{3}Π(1[u]) state
Ishiwata T., Motohiro S., Kagi E. et al.
Bull. Chem. Soc. Jpn., Vol: 73, No: 10
Analysis of the infrared spectrum of RbCl vapor
Ogilvie J.F., Uehara H., Horiai K.
Bull. Chem. Soc. Jpn., Vol: 73, No: 2
Exact solution of the restricted three-body Santilli-Shillady model of H[2] molecule
Aringazin A.K., Kucherenko M.G.
Hadronic J., Vol: 23, No: 1
On variational solution of the four-body Santilli-Shillady model of H[2] molecule
Aringazin A.K.
Hadronic J., Vol: 23, No: 1
New absorption bands of the A{1}Σ{+}-X{1}Σ{+} system of NaHmolecule
Rafi M., Al-Tuwirqi Reem, Bakry A. et al.
Indian J. Phys. A., Vol: 74, No: 1
A new four-parameter potential function for stable diatomic molecules
Rafi M., Bakry A., Al-Senany N. et al.
Indian J. Phys. A., Vol: 74, No: 6
Hyperspherical coordinates for triatomic molecules
Espinola Lopez L.E., Neto J.J.Soares
Int. J. Theor. Phys., Vol: 39, No: 4
Mechanism of nitrogen incorporation into amorphous-CN[x] films formed by plasma-enhanced chemical-vapor deposition of the doublet and quartet states of the CN radical
Ito Haruhiko, Ito Noriko, Takahashi Tsutomu et al.
Jpn. J. Appl. Phys., Part 1, Vol: 39, No: 3A
CC-R12 calculations on the lowest stationary points of the H[5]{+} energy surface
Muller Hendrik, Kutzelnigg Werner
Phys. Chem. Chem. Phys., Vol: 2, No: 10
The electronic spectrum of selenium sulfide-a theoretical ctudy
Sinnecker Sebastian, Koch Wolfram
Phys. Chem. Chem. Phys., Vol: 2, No: 10
PCCP does exist
Bronstrup Mark, Gottfriedsen Jochen, Kretzschmar Ilona et al.
Phys. Chem. Chem. Phys., Vol: 2, No: 10
A quantum-chemical study of the geometries and electures of ArO and [Ar, O, H]{+}: proton affinities of singlet and triplet ArO
Frash Maxim V., Hopkison Alan C., Bohme Diethard K.
Phys. Chem. Chem. Phys., Vol: 2, No: 10
First principles calculation of the potential energy surface for lowest-quartet state of H[3] and modelling by the double many-body expansion method
Abreu P.E., Varandas A.J.C.
Phys. Chem. Chem. Phys., Vol: 2, No: 11
Ground and excited states of PtCH[2]{+}: assessment of the no-pair Douglas-Kroll ab initio model potential method
Rakowitz Frank, Marian Christel M., Schimmelpfennig Bernd
Phys. Chem. Chem. Phys., Vol: 2, No: 11
The weakly bound ground state of the LiHe[2] triatomic system
Baccarelly I., Delgado-Barrio G., Gianturco F.A., et al.
Phys. Chem. Chem. Phys., Vol: 2, No: 18
Representation of potential energy surfaces by discrete polynomials: Proton transfer in malonnaldehyde
Aquilanti V., Capecchi G., Cavalli S., et al.
Phys. Chem. Chem. Phys., Vol: 2, No: 18
Evaluation of vibrational partition functions for polyatomic systems: Quantum versus classical methods for H[2]O and Ar...CN
Riganelli A., Prudente F.V., Varandas A.J.C.
Phys. Chem. Chem. Phys., Vol: 2, No: 18
Caging and excited state emission of ICN trapped in cryogenic matrices: Experiment and theory
Helbing J., Chergui M., Fernandez-Alberti S., et al.
Phys. Chem. Chem. Phys., Vol: 2, No: 18
Full dimensional ab-initio dynamics calcualtions of electron capture processes by the H[3]O{+} ion
Tachikawa Hiroto
Phys. Chem. Chem. Phys., Vol: 2, No: 19
Role of rotamerisation and excited state intramolecular proton transfer in the photophysics of 2-(2`-hydroxyphenyl)benzoxazole, 2-(2`-hydroxyphenyl)benzimidazole and 2-(2`-hydroxyphenyl)benzothiazole: a theoretical study
Purkayastha Pradipta, Chattopadhyay Nitin
Phys. Chem. Chem. Phys., Vol: 2, No: 2
Kinetic energy functionals from the Kohn-Sham potential
King Rollin A., Handy Nicholas C.
Phys. Chem. Chem. Phys., Vol: 2, No: 22
Experimental and theoretical CO[2]-He pressure broadening cross sections
Thibault F., Calil B., Boissoles J., Launay J.M.
Phys. Chem. Chem. Phys., Vol: 2, No: 23
CASSCF study of energies and lifetimes of temporary negative ions of CH[2]Br[2], CHClBr[2] and CCl[3]Br
Rogers David M., McDouall Joseph J.W.
Phys. Chem. Chem. Phys., Vol: 2, No: 4
Global analytical representations of the three lowest ptoential energy surfaces of C[2]H, and rate constant calculations for the C({3}P)+CH({2}Π) reaction
Boggio-Pasqua M., Voronin A.I., Halvick Ph., Rayerz J.-C.
Phys. Chem. Chem. Phys., Vol: 2, No: 8
Efficiency and robustness of adiabatic passage by light-induced potentials
Sola Ignacio R., Santamaria Jesus, Malinovsky Vladimir S.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 61, No: 4
Nonadiabatic representation for the i{3}Π{-}[g]-j{3}Δ{-}[g] complex of H[2] and D[2]
Adamson S. O., Pazyuk E. A., Kuz`menko N. E., Stolyarov A. V., Kiyoshima T.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 61, No: 5
Spectroscopic characterization of the ZnNe van der Waals molecule in the X0{+}(4 {1}S[0]) and D1(4 {1}P[1] energy states
Koperski J., Czajkowski M.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 1
Supershell quantization of staggering patterns in the rotational bands of the iodine molecule
Maruani Jean, Drenska Svetla, Kuleff Alexandar, Raychev Peter, Terziev Peter
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 2
Fully relativistic configuration-interaction calculations on the vibrational and electronic structure of the 2p{-1}→3p(π,δ){-2} normal Auger-electron spectrum of HCl
Ellingsen K., Matila T., Saue T., Aksela H., Gropen O.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 3
Extended approximated Born-Oppenheimer equation. II. Application
Adhikari Satrajit, Billing Gert D., Alijah Alexander, Lin Sheng H., Baer Michael
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 3
Spectroscopic investigation of the double-minimum 2 {1}Σ{+}[u] state of the potassium dimer
Jastrzebski W., Jasniecki W., Kowalczyk P., Nadyak R., Pashov A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 4
Spectroscopic investigation of the double-minimum 2 {1}Σ{+}[u] state of the potassium dimer
Jastrzebski W., Jasniecki W., Kowalczyk P., Nadyak R., Pashov A.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 62, No: 4
High-resolution psectroscopy of the A{4}Π[τ]→X{4}Σ{-} band system of MoN
Andersson Nils, Minaev Boris
Phys. scr., Vol: 62, No: 5
Photoassociative spectroscopy and formation of cold molecules
Pillet P., Drag C., Tolra B.L. et al.
Phys. scr., Vol: 86, No:
Perspective on "Zur Quantentheorie der Molekeln"
Tully J.C.
Theor. Chem. Accounts., Vol: 103, No: 3-4
Perspective on "Wechselwirkung neutraler Atome und homoopolare Bindung nach der Quantenmechanik"
Frenking G.
Theor. Chem. Accounts., Vol: 103, No: 3-4
Potentional energy function and stability of PuH{n+} (n=1,2,3)
Li Quan, Liu Xiao-ya, Wang Hong-yan et al.
Acta phys. sin., Vol: 49, No: 12
Study on the potential energy curves of alkali diatomic molecules with energy consistent method
Wen Jing, Sun Wei-guo, Feng Hao
Acta phys. sin., Vol: 49, No: 12
Approximate factorization of molecular potential surfaces. II. Internal rotors
Pearman R., Gruebele M.
Z. phys. Chem., Vol: 214, No: 11
A theoretical investigation of the silicon-carbon chain molecule SiC[8]
Botschwina P., Schulz B., Oswald R., Stoll H.
Z. phys. Chem., Vol: 214, No: 6
New scheme for measuring the angular momentum spatial anisotropy of vibrationally excited H[2] via the I {1}Π[g] state
Fernandez-Alonso F., Bean B.D., Ayers J.D. et al.
Z. phys. Chem., Vol: 214, No: 8
Потенциальные функции внутреннего вращения молекулы бензальдегида в основном S[0] ({1}A`) и возбужденном S[1] ({1}A``) электронных состояниях
Королева Л.А., Тюлин В.И., Матвеев В.К., Пентин Ю.А.
Вестн. МГУ. Сер. 2, Vol: 41, No: 1
О некоторых свойствах симметрии потенциальных функций внутреннего вращения
Тюлин В.И., Локшин А.А., Бачи-Том П.А.Л. и др.
Вестн. МГУ. Сер. 2, Vol: 41, No: 3
Электронографическое исследование молекулярной структуры и потенциала инверсии 1,1-диметилсилациклобутуна и 1,1,3,3-тетраметил-1,3-дисилациклобутана
Новиков В.П., Тарасенко С.А., Самдал С. и др.
Ж. структур. химии, Vol: 41, No: 2
Потенциальные кривые димера золота
Смирнов А.Д.
Ж. физ. химии, Vol: 74, No: 10
Интерпретация и расчет параметров модели углового перекрывания орбиталей на основе локального метода эффективного кристаллического поля
Дарховский М.Б., Чугреев А.Л.
Ж. физ. химии, Vol: 74, No: 2
Реконструкция гамильтонианов нежестких молекул по квантово-химическим данным
Бендерский В.А., Ветошкин Е.В., Троммсдорф Х.-П.
Ж. физ. химии, Vol: 74, No: 3
Внутримолекулярные перегруппировки в CH[3]OPX[2] (X=F, Cl)
Перевалова И.А., Суханов Л.П., Набиев Ш.Ш.
Ж. физ. химии, Vol: 74, No: 6
Потенциальные кривые электронных состояний молекул Ag[2]
Смирнов А.Д.
Ж. физ. химии, Vol: 74, No: 7
Роновые подходы к расчетам поверхностей потенциальной энергии молекулярных кластеров
Григоренко Б.Л., Скасырская Е.Я., Князева М.А., Немухин А.В.
Изв. РАН. Сер. физ., Vol: 64, No: 8
Миграция кратной связи с участием протофильной частиц. Сообщ. 4. Сравнительное исследование миграции двойной связи в 3-метилтиопроп-1-ене и 3-метоксипроп-1-ене
Кобычев В.Б., Витковская Н.М., Ларионова Е.Ю. и др.
Изв. РАН. Сер. хим., Vol: , No: 3
Неэмпирическое исследование строения 2,2-дифторэтаналя в основном и низшем возбужденном триплетном электронных состояниях
Батаев В.А., Долгов Е.К., Абраменков А.В. и др.
Изв. РАН. Сер. хим., Vol: , No: 6
ВУФ спектры криптон-ксеноновых смесей охлаждаемого разряда постоянного тока
Герасимов Г., Халлин Р., Крылов Б.
Оптика и спектроскопия, Vol: 88, No: 2
Метод франк-кондоновской фазы для определения потенциала связанного состояния двухатомной молекулы
Иванов В.С., Совков В.Б.
Оптика и спектроскопия, Vol: 88, No: 6
Определение потенциальной кривой состояния X{1}Σ{+} молекулы HCl из обработки спектроскопических данных в модели Кратцера с экранированием
Буренин А.В., Рябикин М.Ю.
Оптика и спектроскопия, Vol: 89, No: 2
Расчет спектроскопических постоянных двухатомных молекул на основе потенциальных кривых возмущенного осциллятора Морзе
Смирнов А.Д.
Оптика и спектроскопия, Vol: 89, No: 2
Точные выражения для потенциальных функций молекулы через амплитуды вероятности электронных переходов и их применение в обратной спектроскопической задаче
Иванов В.С., Совков В.Б.
Оптика и спектроскопия, Vol: 89, No: 4
How robust is present-day DFT?
Davidson E.R.
Int. J. Quantum Chem. 1998. 69,, Vol: 3, No: Spec.
Theoretical study of the spectroscopy and the metastability of the NS+ cation
S Ben Yaghlane and M Hochlaf
J. Phys. B: At. Mol. Opt. Phys., Vol: 42, No: 1 , 2009