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   Atoms and molecules.
      Intermolecular forces.
         Intermolecular interaction.
            Potential energy surfaces and curves.
Network analysis and percolation transition in hydrogen bonded clusters: nitric acid and water extracted by tributyl phosphate
Michael J. Servis, David T. Wu and Jenifer C. Braley
Phys. Chem. Chem. Phys., Vol: 19, No: 18 , published: 14 May 2017
Theoretical study of HCN–water interaction: five dimensional potential energy surfaces
Ernesto Quintas Sánchez and Marie-Lise Dubernet
Phys. Chem. Chem. Phys., Vol: 19, No: 9 , published: 07 March 2017
Theoretical study of the H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2
Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori and Masanori Tachikawa
Phys. Chem. Chem. Phys., Vol: 18, No: 43 , published: 21 November 2016
A PYP chromophore acts as a ‘photoacid’ in an isolated hydrogen bonded complex
Lars H. Andersen, Anastasia V. Bochenkova, Jørgen Houmøller, Hjalte V. Kiefer, Elie Lattouf and Mark H. Stockett
Phys. Chem. Chem. Phys., Vol: 18, No: 15 , published: 21 April 2016
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
Yu-Ting Chen, Kerwin Hui and Jeng-Da Chai
Phys. Chem. Chem. Phys., Vol: 18, No: 4 , published: 28 January 2016
Vibrational anharmonicity of small gold and silver clusters using the VSCF method
Luis A. Mancera and David M. Benoit
Phys. Chem. Chem. Phys., Vol: 18, No: 1 , published: 07 January 2016
Subsystem-DFT potential-energy curves for weakly interacting systems
Danny Schlüns, Kevin Klahr, Christian Mück-Lichtenfeld, Lucas Visscher and Johannes Neugebauer
Phys. Chem. Chem. Phys., Vol: 17, No: 22 , published: 14 June 2015
A kinetic and thermochemical database for organic sulfur and oxygen compounds
Caleb A. Class, Jorge Aguilera-Iparraguirre and William H. Green
Phys. Chem. Chem. Phys., Vol: 17, No: 20 , published: 28 May 2015
Density Functional Theory and Hydrogen Bonds: Are We There Yet?
A. Daniel Boese
ChemPhysChem., Vol: 16, No: 5 , published: 01 May 2015
Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitions
Aleš Vítek, D. J. Arismendi-Arrieta, R. Rodríguez-Cantano, R. Prosmiti, P. Villarreal, R. Kalus and G. Delgado-Barrio
Phys. Chem. Chem. Phys., Vol: 17, No: 14 , published: 14 April 2015
Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations
Moumita Saharay and R. James Kirkpatrick
Phys. Chem. Chem. Phys., Vol: 16, No: 48 , published: 28 December 2014
A continuum solvent model of ion–ion interactions in water
Timothy T. Duignan, Drew F. Parsons and Barry W. Ninham
Phys. Chem. Chem. Phys., Vol: 16, No: 40 , published: 28 October 2014
Experimental and theoretical investigations of the self-association of oxaliplatin
Predrag V. Petrović, Stefan Grimme, Snežana D. Zarić, Michel Pfeffer and Jean-Pierre Djukic
Phys. Chem. Chem. Phys., Vol: 16, No: 28 , published: 28 July 2014
New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He
Yulia Kalugina, François Lique and Sarantos Marinakis
Phys. Chem. Chem. Phys., Vol: 16, No: 26 , published: 14 July 2014
Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+
Evangelos Miliordos,  Sotiris S. Xantheas
Phys. Chem. Chem. Phys., Vol: 16, No: 15 , published: 21 April 2014
The interaction of beryllium with benzene and graphene: a comparative investigation based on DFT, MP2, CCSD(T), CAS-SCF and CAS-PT2
Nicolas Fernandez, Yves Ferro, Yannick Carissan, Julien Marchois, Alain Allouche
Phys. Chem. Chem. Phys., Vol: 16, No: 5 , published: 07 February 2014
Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)
Fausto Cargnoni, Alessandro Ponti and Massimo Mella
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
Theoretical exploration of structures and electronic properties of double-electron oxidized guanine–cytosine base pairs with intriguing radical–radical interactions
Mei Wang, Jing Zhao and Yuxiang Bu
Phys. Chem. Chem. Phys., Vol: 15, No: 42 , published: 14 November 2013
A transferable H2O interaction potential based on a single center multipole expansion: SCME
K. T. Wikfeldt, E. R. Batista, F. D. Vila, H. Jónsson
Phys. Chem. Chem. Phys., Vol: 15, No: 39 , published: 21 October 2013
Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water
Vladimir Pomogaev, Surya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider, Edward J. Maginn
Phys. Chem. Chem. Phys., Vol: 15, No: 38 , published: 14 September 2013
Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction
Mircea Oltean, George Mile, Mihai Vidrighin, Nicolae Leopold and Vasile Chiş
Phys. Chem. Chem. Phys., Vol: 15, No: 33 , published: 07 September 2013
The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy
Nathan A. Seifert, Amanda L. Steber, Justin L. Neill, Cristóbal Pérez, Daniel P. Zaleski, Brooks H. Pate, Alberto Lesarri
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations
Ondřej Svoboda, Daniel Hollas, Milan Ončák, Petr Slavíček
Phys. Chem. Chem. Phys., Vol: 15, No: 27 , published: 21 July 2013
Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
Melanie Schnell, Undine Erlekam, P. R. Bunker, Gert von Helden, Jens-Uwe Grabow, Gerard Meijer and Ad van der Avoird
Phys. Chem. Chem. Phys., Vol: 15, No: 25 , published: 07 July 2013
Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores
Yi Lin Yang, Yu-Chieh Ho, Yuri A. Dyakov, Wen-Hsin Hsu, Chi-Kung Ni, Yi-Lun Sun, Wan-Chen Tsai, Wei-Ping Hu
Phys. Chem. Chem. Phys., Vol: 15, No: 19 , published: 21 May 2013
Theory of the transition from sequential to concerted electrochemical proton–electron transfer
Marc T. M. Koper
Phys. Chem. Chem. Phys., Vol: 15, No: 5 , published: 07 February 2013
Nitrogen dioxide at the air–water interface: trapping, absorption, and solvation in the bulk and at the surface
Garold Murdachaew, Mychel E. Varner, Leon F. Phillips, Barbara J. Finlayson-Pitts, R. Benny Gerber
Phys. Chem. Chem. Phys., Vol: 15, No: 1 , published: 07 January 2013
A new ab initio potential energy surface for the collisional excitation of O2 by H2
Yulia Kalugina, Otoniel Denis Alpizar, Thierry Stoecklin, François Lique
Phys. Chem. Chem. Phys., Vol: 14, No: 47 , published: 21 December 2012
Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation
Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo, Jeng-Da Chai
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives
Habtamu Z. Beneberu, Yong-Hui Tian, Miklos Kertesz
Phys. Chem. Chem. Phys., Vol: 14, No: 30 , published: 14 August 2012
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
John M. Herbert, Leif D. Jacobson, Ka Un Lao and Mary A. Rohrdanz
Phys. Chem. Chem. Phys., Vol: 14, No: 21 , published: 07 June 2012
Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds
Ignasi Mata, Ibon Alkorta, Elies Molins, Enrique Espinosa
ChemPhysChem., Vol: 13, No: 6 , published: 23 April 2012
Intermolecular acetaldehyde and dimethoxymethane formation mechanisms via ethenol and methoxymethylene precursors in reactions of atomic carbon with methanol: a computational study
Yavuz Dede,  Ilker Ozkan
Phys. Chem. Chem. Phys., Vol: 14, No: 7 , published: 21 February 2012
Nature of Hydrogen Bond in Water
Makhlaichuk P.V., Malomuzh M.P., Zhyganiuk I.V.
Укр. фiз. ж., Vol: 57, No: 2 , published: 09 February 2012
A survey of the potential energy surface for the (benzene)13 cluster
Dwaipayan Chakrabarti, Tim S. Totton, Markus Kraft and David J. Wales
Phys. Chem. Chem. Phys., Vol: 13, No: 48 , published: 26 December 2011
Perfectly planar concentric π-aromatic B18H3, B18H4, B18H5+, and B18H62+ with [10]annulene character
Qiang Chen, Hui Bai, Jin-Chang Guo, Chang-Qing Miao and Si-Dian Li
Phys. Chem. Chem. Phys., Vol: 13, No: 46 , published: 14 December 2011
Accounting for non-optimal interactions in molecular recognition: a study of ion–π complexes using a QM/MM model with a dipole-polarisable MM region
Qiantao Wang,  Richard A. Bryce
Phys. Chem. Chem. Phys., Vol: 13, No: 43 , published: 21 November 2011
Modeling the interactions between peptide functions and Sr2+: formamide–Sr2+ reactions in the gas phase
Ane Eizaguirre, Otília Mó, Manuel Yáñez and Jean-Yves Salpin
Phys. Chem. Chem. Phys., Vol: 13, No: 41 , published: 13 November 2011
Cross-section energy dependence of the [C6H6–M]+ adduct formation between benzene molecules and alkali ions (M = Li, Na, K)
E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, D. Bassi and A. Aguilar
Phys. Chem. Chem. Phys., Vol: 13, No: 35 , published: 20 October 2011
Новый метод учета трехчастичных взаимодействий в теории модулей упругости
Ю. М. Гуфан, О. В. Кукин, А. Ю. Смолин
Изв. РАН. Сер. физ., Vol: 75, No: 9 , published: 22 September 2011
Molecular simulation of the binary mixture of 1–1–1–2–tetrafluoroethane and carbon dioxide
Hainam Do, Richard J. Wheatley and Jonathan D. Hirst
Phys. Chem. Chem. Phys., Vol: 13, No: 34 , published: 14 September 2011
Nature and strength of C–HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes
Tejender S. Thakur, Michael T. Kirchner, Dieter Bläser, Roland Boese and Gautam R. Desiraju
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Weak interactions in ion–ligand complexes of C3H+3 isomers: competition between H-bound and C-bound structures in c-C3H+3·L and H2CCCH+·L (L = Ne, Ar, N2, CO2, and O2
Peter Botschwina, Rainer Oswald and Otto Dopfer
Phys. Chem. Chem. Phys., Vol: 13, No: 31 , published: 01 September 2011
Strong halogen bonding of 1,2-diiodoperfluoroethane and 1,6-diiodoperfluorohexane with halide anions revealed by UV-Vis, FT-IR, NMR spectroscopes and crystallography
Qian Jin Shen and Wei Jun Jin
Phys. Chem. Chem. Phys., Vol: 13, No: 30 , published: 29 July 2011
A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials
Terry J. Frankcombe and Geert-Jan Kroes
Phys. Chem. Chem. Phys., Vol: 13, No: 29 , published: 21 July 2011
Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods
Petr Slavíček, Michal Fárník
Phys. Chem. Chem. Phys., Vol: 13, No: 26 , published: 14 July 2011
A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water
Srinivasa R. Varanasi, Parveen Kumar, Marco Masia, P. Demontis, G. B. Suffritti and S. Yashonath
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
A computational study on the structures of methylamine–carbon dioxide–water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO) in interstellar water ices
Hakan Kayi, Ralf I. Kaiser and John D. Head
Phys. Chem. Chem. Phys., Vol: 13, No: 23 , published: 21 June 2011
Characterization of electronically excited states in anionic acetonitrile clusters
Julian Azar, Westin Kurlancheek, Martin Head-Gordon
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2–N2 potentials
M. H. Karimi-Jafari, M. Ashouri
Phys. Chem. Chem. Phys., Vol: 13, No: 20 , published: 27 May 2011
Near-threshold quantization for potentials with inverse-cube tails
Tim-Oliver Müller and Harald Friedrich
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 83, No: 2 , published: 02 February 2011
Determination of a silane intermolecular force field potential model from an ab initio calculation
Arvin Huang-Te Li, Sheng D. Chao, and Chien-Cheng Chang
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 82, No: 6 , published: 29 December 2010
Оптимизация параметров поверхности потенциальной энергии системы CsCl+RbI с помощью линейного регрессионного анализа
Азриель В.М./Акимов В.М./Русин Л.Ю./Севрюк М.Б.
Хим. физ., Vol: 29, No: 5 , published: 10 December 2010
The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic C–H stretching
Bart Michielsen, Johan J. J. Dom, Benjamin J. et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 42 , published: 05 November 2010
Large-amplitude vibrations of an N—Hπ hydrogen bonded cis-amide—benzene complex
Pfaffen Chantal/Frey Hans-Martin/Ottiger Philipp/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Vibration—rotation-tunneling states of the benzene dimer: an ab initio study
van der Avoird Ad/Podeszwa Rafal/Szalewicz Krysztof/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 29 , published: 16 July 2010
Theoretical analysis of hydrogen bonding in catechol-n(H2O) clusters (n=0...3)
Gomez-Zaleta Berenice/Gomez-Balderas Rodolfo/Hernandez-Trujillo Jesus
Phys. Chem. Chem. Phys., Vol: 12, No: 18 , published: 30 April 2010
Theoretical investigation of hydrogen atom transfer in the adenine_-thymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism
Villani Giovanni
Phys. Chem. Chem. Phys., Vol: 12, No: 11 , published: 12 March 2010
Theoretical analysis of intermolecular interactions of selected residues of triosephosphate isomerase from Trypanosoma cruzi with its inhibitor 3-(2-benzothiazolythio)-1-propanesulfonic acid
Chavez-Calvillo Rodrigo/Costas Miguel/Hernandez-Trujillo Jesus
Phys. Chem. Chem. Phys., Vol: 12, No: 9 , published: 26 February 2010
Tuning magnetic properties of Mn4 cluster with gold coating
Wang Q./Sun Q./Jena P./Kawazoe Y.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Atomistic origin of lattice strain on stiffness of nanoparticles
Ouyang G./Zhu W.G./Sun C.Q./et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Cotrolling intermolecular spin interactions of La@C[82] in empty fullerene matrices
Ito Yasuhiro/Warner Jamie H./Brown Richard/et al.
Phys. Chem. Chem. Phys., Vol: 12, No: 7 , published: 12 February 2010
Графен-нанотрубные структуры: строение и энергетика образования
Чернозатонский Л.А./Шека Е.Ф./Артюх А.А.
Письма в ЖЭТФ, Vol: 89, No: 7-8 , published: 26 December 2009
Magic ratio of window width to grating period for van der Waals potential measurements using material gratings
Vincent P. A. Lonij, William F. Holmgren, and Alexander D. Cronin
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 6 , published: 18 December 2009
Квантово-механическое моделирование взаимодействия алюминий- и борсодержащих цеолитных кластеров с молекулами воды и аммиака
Малышев С.В./Кубасов А.А./Китаев Л.Е.
Вестн. МГУ. Сер. 2, Vol: 50, No: 1 , published: 02 December 2009
Non-bonded force field for the interaction between metals and organic molecules: a case study of olefins on aliminum
Ling-Ti Kong, Colin Denniston, Martin H. Müser and Yue Qi
Phys. Chem. Chem. Phys., Vol: 11, No: 43 , published: 08 September 2009
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Román-Pérez and José M. Soler
Phys. Rev. Lett., Vol: 103, No: 9 , published: 27 August 2009
High-resolution infrared spectra of H2-Ne and D2-Ne van der Waals complexes
McKellar A.R.W.
Can. J. Phys., Vol: 87, No: 5 , published: 10 August 2009
Nonlocal van der Waals Density Functional Made Simple
Oleg A. Vydrov and Troy Van Voorhis
Phys. Rev. Lett., Vol: 103, No: 6 , published: 06 August 2009
Dispersion interaction between crossed conducting wires
John F. Dobson, Timothy Gould, and Israel Klich
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 15 July 2009
Theoretical description of two ultracold atoms in a single site of a three-dimensional optical lattice using realistic interatomic interaction potentials
Sergey Grishkevich and Alejandro Saenz
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 80, No: 1 , published: 06 July 2009
The CO—Ne van der Waals complex: ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients
Baranowska Angelika/Fernandez Berta/Rizzo Antonio/Janski Branislav
Phys. Chem. Chem. Phys., Vol: 11, No: 42 , published: 09 June 2009
Anomalous waterlike behavior in spherically-symetric water models optimized with the relative entropy
Chaimovich Aviel/Shell M. Scott
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior
Mognetti B.M./Virnau P./Yelash L./et al.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids
Fejer Szilard N./James Tim R./Hernandez-Rojas Javier/Wales David J.
Phys. Chem. Chem. Phys., Vol: 11, No: 12 , published: 19 May 2009
Stepwise walden inversion in nucleiophilic substituion at phosphorus
van Bochove Marc A./Swart Marcel/Bickehaupt F. Matthias
Phys. Chem. Chem. Phys., Vol: 11, No: 2 , published: 19 May 2009
Periodic local-MP2 computational study of crystalline neon
Halo Migen/Casassa Silvia/Maschio Lorenzo/Pisani Cesare
Phys. Chem. Chem. Phys., Vol: 11, No: 3 , published: 19 May 2009
Supramolecular interactions of fullerenes with (Cl)Fe- and Mn porphyrins. A theoretical study
Liao Meng-Sheng/Watts John D./Huang Ming-Ju
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)
Bascay F./Ghoufi A./Lachet V./Malfreyt P.
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Study of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A″ and 14A″ excited states and non adiabatic couplings
Zanchet Alexandre/Bussery-Honvalut Beateice/Jorfi Mohamed/Honvault Pascal
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
Molecular configuration transitions of a nematic liquid crystal encapsulated in organically modified silicas
Castellon Erick/Zayat Marcos/Levy David
Phys. Chem. Chem. Phys., Vol: 11, No: 29 , published: 14 May 2009
The interplay of van der Waals and weak chemical forces in the adsorption of salicyclic acid on NaCl(001)
Wei Chen, Christoph Tegenkamp, Herbert Pfnür and Thomas Bredow
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
A multistate empirical valence bond model for solvation and transport simulations of OH-  in aqueous solutions
Ufimtsev Ivan S./Kalinichev Andrey G./Martinez Todd J./Kirkpatrick R. James
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Anion clusters of naphthalene and solvents: structure, ion core, and intermolecular interactions
Lee Sang Hak/Kim Jeong Hyun/Chu Inho/Song Jae Kyu
Phys. Chem. Chem. Phys., Vol: 11, No: 41 , published: 14 May 2009
Feshbach resonances in ultracold atom-molecule collisions
Andrea Simoni, Jean-Michel Launay, and Pavel Soldán
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 3 , published: 03 March 2009
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko and Matthias Scheffler
Phys. Rev. Lett., Vol: 102, No: 7 , published: 20 February 2009
Local-field-corrected van der Waals potentials in magnetodielectric multilayer systems
Agnes Sambale, Dirk-Gunnar Welsch, Ho Trung Dung, and Stefan Yoshi Buhmann
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 79, No: 2 , published: 04 February 2009
Structuring molecular hydrogen around ionic dopants: Li+ cations in small pH2 clusters
Ponzi A./Marinetti F./Gianturco Franco A.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
Development of an EAM potential for zinc and its application to the growth of nanoparticles
Romer F./Braun S./Kraska T.
Phys. Chem. Chem. Phys., Vol: 11, No: 20 , published: 16 January 2009
Solvent dependent Raman anisotropic bandwidth study in carbonyl containing molecule: role of van de Waals' volume in intermolecular interactions
Devi Th Gomti/Kumar K.
Indian J. Phys., Vol: 82, No: 5 , published: 22 December 2008
van der Waals potentials of paramagnetic atoms
Hassan Safari, Dirk-Gunnar Welsch, Stefan Yoshi Buhmann, and Stefan Scheel
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 6 , published: 03 December 2008
Моделирование надмолекулярной организации и диэлектрической проинцаемости метанола в широком интервале параметров состояния, включая сверхкритическую область
Дуров В.А./Шилов И.Ю.
Ж. физ. химии, Vol: 82, No: 11 , published: 02 November 2008
Стабильность плотнейших упаковок леннард-джонсовых частиц с подрешетками вакансии при отрицательных давлениях
Шестаков В.А./Косяков В.И.
Ж. физ. химии, Vol: 82, No: 8 , published: 23 October 2008
Prospects for producing ultracold NH3 molecules by sympathetic cooling: A survey of interaction potentials
Piotr S. Żuchowski and Jeremy M. Hutson
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 2 , published: 01 August 2008
Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method
L. W. Wansbeek, B. K. Sahoo, R. G. E. Timmermans, B. P. Das, and D. Mukherjee
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 78, No: 1 , published: 29 July 2008
Predicting C-H/π interactions with nonlocal density functional theory
Hooper Joe/Cooper Valentino R./Thonhauser Timo/et al.
ChemPhysChem., Vol: 9, No: 6 , published: 19 June 2008
An accurate analytic representation of the water pair potential
Cencek Wojciech/Szalewicz Krzysztof/Leforestier Claude/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 32 , published: 09 June 2008
Two-eimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method
Ohisa Masayuki/Yamataka Hiroshi/Dupuis Michel/Aida Misako
Phys. Chem. Chem. Phys., Vol: 10, No: 6 , published: 09 June 2008
Binuclear Robson type Ni(II) complex as a reactant supplementing our knowledge of the orientation effects in electrochemical kinetics
Krivenko Alexander G./Kotkin Alexander S./Simbirtseva Galina V./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 17 , published: 22 May 2008
Linewidths of C[2]H[2] perturbed by H[2]: experiments and calculations from an ab initio potential
Thibault Franck/Corretja Benoit/Viel Alexandra/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 35 , published: 20 May 2008
Theoretical study of the interaction between HNZ (Z=O, S) and H2XNH2 (X=B, Al). Conventional and dihydrogen bonds
Trung Nguyen Tien/Hue Tran Thanh/Nguyen Minh Tho/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
Ion-mediated interactions between charged and neutral nanoparticles
Dahirel V./Jardat M./Dufreche J.F./Turq P.
Phys. Chem. Chem. Phys., Vol: 10, No: 33 , published: 20 May 2008
A bond–bond description of the intermolecular interaction energy: the case of weakly bound N2–H2 and N2–N2 complexes
Capelletti D./Pirani F./Bussery-Honvault B./et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 29 , published: 20 May 2008
[Cyanil]22 dimers possess long, two-electron ten-center (2e/10c) multicenter bonding
Garcia-Yoldi Inigo/Miller Joel S./Novoa Juan J.
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
Analytic three-dimensional ‘MLR’ potential energy surface for CO2–He, and its predicted microwave and infrared spectra
Li Hui/Le Roy Robert J.
Phys. Chem. Chem. Phys., Vol: 10, No: 28 , published: 20 May 2008
Динамические процессы в нанокластерах при их взаимном скольжении с надтепловыми скоростями
Комаров В.В./Попова А.М./Шмидт Л./Юнгклас Х.
Вестн. МГУ. Сер. 3, Vol: 2009, No: 5 , published: 20 May 2008
Molecular simulation of the salting out effect in the system H2S–H2O–NaCl
Vorholz Johannes/Maurer Gerd
Phys. Chem. Chem. Phys., Vol: 10, No: 48 , published: 19 May 2008
The measurable heat flux that accompanies active transport by Ca2+-ATPase
Bedeaxu Dick/Kjelstrup Signe
Phys. Chem. Chem. Phys., Vol: 10, No: 48 , published: 19 May 2008
The intermolecular potential in NO–N2 and (NO–N2)+ systems: implications for the neutralization of ionic molecular aggregates
Bartolomei Massimiliano/Cappelletti David/de Petris Giulia/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 39 , published: 19 May 2008
Межмолекулярные взаимодействия и спектрально-люминесцентные свойства оптических молекулярных сенсоров
Плотников В.Г.\Сажников В.А.\Алфимов М.В.
Химия высок. энергий, Vol: 41, No: 5 , published: 15 May 2008
On the nature of the unusually long OO bond in HO3 and HO4 radicals
Mansergas Alex\Anglada Josep M.\Olivella Santiago\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 44 , published: 14 May 2008
Performance of spin-component-scaled Moller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
Takatani Tait\Sherrill C. David
Phys. Chem. Chem. Phys., Vol: 9, No: 46 , published: 14 May 2008
Crystal packing of TCNQ anion π-radicals governed by intermolecular covalent π-π bonding: DFT calculations and statistical analysis of crystal structures
Huang Jingsong/Kingsbury Stephanie/Kertesz Miklos
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and π-aromatic stacking interactions with amino acid residues
Cysewski Piotr
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Substituent effects in parallel-displaced π-π interactions
Arnstein Stephen A./Sherrill C. David
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Ab initio study of substituent effects in the interactions of dimethyl ether with aromatic rings
Amicangelo Jay C./Gung Benjamin W./Irwin Daniel G./Romano Natalie C.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory
Jha Prakash Chandra/Rinkevicius Zilvinas/Agren Hans/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
Podeszwa Rafal/Szalewicz Krzysztof
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
CH/π interactions in methane clusters with polycyclic aromatic hydrocarbons
Tsuzuki Seiji/Honda Kazumasa/Fujii Asuka/et al.
Phys. Chem. Chem. Phys., Vol: 10, No: 19 , published: 14 May 2008
Применение модели погруженного атома к жидким металлам. Жидкий рубидий
Белащенко Д.К.
Ж. физ. химии, Vol: 80, No: 10 , published: 12 May 2008
Theoretical study of the effect of potential models on scallering cross sections for He-HF system
Yu Chun-Ri\Wang Rong-Kai\Cheng Xin-Lu\Yang Xiang-Dong
Acta phys. sin., Vol: 56, No: 6 , published: 07 May 2008
A high-resolution infrared spectroscopic investigation of the halogen atom-HCN entrance channel complexes solvated in superfluid helium droplets
Merritt Jeremy M.\K~:upper Jochen\Miller Roger E.
Phys. Chem. Chem. Phys., Vol: 9, No: 3 , published: 24 April 2008
Ab initio study on the decomposition of first excited state HOOO radicals
Yang Jing\Li Qian Shu\Zhang Shaowen
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
p-Benzoquinone in aqueous solution: stark shifts in spectra, asymmetry in solvent structure
Ohrn Anders\Aquilante Francesco
Phys. Chem. Chem. Phys., Vol: 9, No: 4 , published: 21 April 2008
Адиабатическая ионизация кластеров воды. Неэмпирическая динамическая модель
Новаковская Ю.В.
Ж. физ. химии, Vol: 81, No: 2 , published: 21 April 2008
Theoretical calculation of the differential cross section for He-NO collision system
Wang Rong-Kai\Linghu Rong-Feng\Yang Xiang-Dong
Acta phys. sin., Vol: 56, No: 4 , published: 10 April 2008
Application of valence-bond techniques to the study of weakly bound complexes. The potential energy surface of the Ne-CH4 system
Cargnoni F.\Mella M.\Raimondi M.
Phys. Chem. Chem. Phys., Vol: 9, No: 20 , published: 10 April 2008
Reduced dimensionality quantum dynamics of Cl+CH4HCl+CH[3 on an ab initio potential
Banks Simon T.\Clary David C.
Phys. Chem. Chem. Phys., Vol: 9, No: 8 , published: 01 April 2008
Caclulation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
Hill J. Grant\Platts James A.\Werner Hans-Joachim
Phys. Chem. Chem. Phys., Vol: 8, No: 35 , published: 01 April 2008
Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies
Wang Lin\Yang Minghui\McKellar A.R.W.\Zhang Dong H.
Phys. Chem. Chem. Phys., Vol: 9, No: 1 , published: 20 March 2008
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
McNamara Jonathan P.\Hillier Ian H.
Phys. Chem. Chem. Phys., Vol: 9, No: 19 , published: 20 March 2008
Photogeneration of two metastable NO linkage isomers with high populations of up to 76% in trans-[(RuCl(py)4(NO)][PF[6]]2·1/2H2O
Schaniel Dominik\Cormary Benoit\Malfant Isabelle\et al.
Phys. Chem. Chem. Phys., Vol: 9, No: 28 , published: 03 February 2008
Oxidation of aromatic alkynes with nitrate radicals (NO[3]{~x}): an experimental and computational study on a synthetically highly versatile radical
Wille Uta\Andropof Jilliarne
Austral. J. Chem., Vol: 60, No: 7 , published: 03 February 2008
An ab initio investigation of the O(3P)-H2(1Σg+) van der Waals well
Atahan Sule\Kmos Jacek\.Zochowski Piotr S.\Alexander Millard H.
Phys. Chem. Chem. Phys., Vol: 8, No: 38 , published: 19 January 2008
Поправка к функции радиального распределения жидкости с потенциалом взаимодействия твердая сфера плюс прямоугольная яма во втором порядке теории возмущений
Павлюхин Ю.Т.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Структурно-термодинамические параметры и межмолекулярные взаимодействия в водных растворах вторичных амидов
Зайчиков А.М.
Ж. структур. химии, Vol: 48, No: 1 , published: 14 January 2008
Voids, generic van der Waals equation of state, and transport coefficients of liquids
Eu Byung Chan
Phys. Chem. Chem. Phys., Vol: 9, No: 47 , published: 30 December 2007
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
Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight
Glezakou Vassiliki-Alexandra/Dupuis Michel/Mundy Christopher J.
Phys. Chem. Chem. Phys., Vol: 9, No: 43 , published: 16 November 2007
Unique helical triangle molecular geometry induced by dipole-dipole interaction
Ishikawa Takahito/Morita Tomoyuki/Kimura Shunsaku
Bull. Chem. Soc. Jpn., Vol: 80, No: 8 , published: 16 November 2007
Исследование таутомерии нуклеиновых оснований методами электронно-колебательной спектроскопии
Тен Г.Н.\Баранов В.И.
Ж. прикл. спектроскопии, Vol: 71, No: 6 , published: 03 November 2007
Исследование стеклования аргона методом молекулярной динамики
Сандитов Д.С.\Цыдыпов Ш.Б.\Парфенов А.Н.
Ж. физ. химии, Vol: 79, No: 9 , published: 03 November 2007
Calculation of adiabatic polarization of atomic photofragments under the influence of long range quadrupole_-guadrupole interactions
Alexander Andrew J.
Phys. Chem. Chem. Phys., Vol: 7, No: 21 , published: 30 October 2007
Эффективные процедуры расчета корреляционных связей методом квазиклассических траекторий
Русин Л.Ю.\Севрюк М.Б.\Тоеннес Я.П.
Хим. физ., Vol: 24, No: 3 , published: 12 October 2007
Calculation of the elastic scattering properties for cold and ultracold {39}K atoms in a triplet state
Hu Qiu-Bo/Wang Xiao-Fei/Sun Jin-Feng/Zhu Zun-Lue
Chin. Phys., Vol: 16, No: 8 , published: 12 October 2007
Theoretical study of the anisotropic interaction potential and partial scattering cross sections for He_-HCl system
Yu Chun-Ri\Huang Shi-Zhong\Feng Er-Yin\et al.
Acta phys. sin., Vol: 55, No: 5 , published: 03 October 2007
Моделирование гидролиза бензосульфохлорида. Влияние размеров и структурной упорядоченности водных кластеров на термодинамические и активационные параметры процесса
Иванов С.Н.\Кислов В.В.\Гнедин Б.Г.
Ж. общ. химии, Vol: 74, No: 1 , published: 03 September 2007
Определение параметров потенциальной функции парного взаимодействия молекул азота и воды
Подмурная О.А.
Письма в ЖТФ, Vol: 30, No: 2 , published: 03 September 2007
Laser-operated chiral molecular switch: quantum simulations for the controlled transformation between achiral and chiral atropisomers
Kroner Dominik\Klaumunzer Bastian
Phys. Chem. Chem. Phys., Vol: 9, No: 36 , published: 03 September 2007
Potential of mean force between solute atoms in salt solution: effects due to salt species and relevance to conformational transition of biomolecules
Kinoshita Masahiro\Harano Yuichi
Bull. Chem. Soc. Jpn., Vol: 78, No: 8 , published: 02 September 2007
Сольватохромия гетероароматических соединений. ~X~X~V~I~I. Конфигурационная изомерия Н-комплексов метанола с карбонилсодержащими соединениями
Вокин А.И.\Ознобихина Л.П.\Шулунова А.М.\и др.
Ж. общ. химии, Vol: 75, No: 10 , published: 31 August 2007
Структура межчастичного пространства в больших некристаллических упаковках Леннард-Джонсовских атомов и ее влияние на диффузионную подвижность примесных частиц
Волошин В.П.\Наберухин Ю.И.
Ж. структур. химии, Vol: 46, No: 2 , published: 28 August 2007
Partial wave scattering cross sections for He_-HBr collision
Yu Chun-Ri\Feng Er-Yin\Wang Rong-Kai\Yang Xiang-Dong
Chin. Phys., Vol: 15, No: 11 , published: 10 August 2007
Квантово-химическое рассмотрение реакции образования реагента Гриньяра в рамках кластерной модели
Порсев В.В.\Тулуб А.В.
Докл. РАН, Vol: 409, No: 5 , published: 10 August 2007
Реакционная способность напряженной двойной связи. Неэмпирический расчет реакции озона с цис-бутеном-2
Крисюк Б.Э.
Ж. физ. химии, Vol: 79, No: 1 , published: 01 August 2007
Свойства функций потенциальной энергии парного взаимодействия молекул воды (дополнение к работе _(1_))
Дубинов А.Е.\Дубинова И.Д.
Ж. физ. химии, Vol: 79, No: 1 , published: 01 August 2007
Корреляция вращательного и поступательного движений молекул метанола в жидкой фазе в отсутствие и в присутствии Li{+}
Калугин О.Н.\Чабан В.В.\Колесник Я.В.
Ж. физ. химии, Vol: 80, No: 8 , published: 12 July 2007
Механизмы реакций ферментативного гидролиза нуклеозидтрифосфатов по данным расчетов методом квантовой и молекулярной механики
Немухин А.В./Григоренко Б.Л./Шадрина М.С.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Таутомерия гидрофосфорильных соединений и их особенности как лигандов в металлокомплексном катализе. Квантохимическое моделирование методом функционала плотности
Устынюк Ю.А./Бабин Ю.В.
Рос. хим. ж., Vol: 51, No: 5 , published: 30 May 2007
Theoretical study on the kinetic and mechanism of H+HO2 reaction
Mousavipour Seyed Hosein\Saheb Vahid
Bull. Chem. Soc. Jpn., Vol: 80, No: 10 , published: 14 May 2007
Химические превращения продуктов реакции 2-метил-3-(4-толил)-4(3H)-хинозолона с бензилом и его 4,4_"-производными
Пономарев И.И.\Разоренов Д.Ю.\Перекалин Д.С.\и др.
Изв. РАН. Сер. хим., Vol: 2007, No: 1 , published: 01 January 2007
Ab initio and analytic intermolecular potentials for Ar-CH3OH
Tasic Uros\Alexeev Yuri\Vayner Grigority\et al.
Phys. Chem. Chem. Phys., Vol: 8, No: 40 , published: 04 October 2006
Comment on "Intermolecular interaction potentials of the methane dimer from the local density approximation"
Arvin Huang-Te Li and Sheng D. Chao
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 73, No: 1 , published: 18 January 2006
Квантово-химическое исследование реакций гермиленов с алкинами. Пути стабилизации гермациклопропенов
Промыслов В.М.\Фаустов В.И.\Егоров М.П.
Изв. РАН. Сер. хим., Vol: 2006, No: 11 , published: 01 January 2006
Новый метод синтеза и механизм образования 1,2-ди- и 1,2,3-триалкилдиазиридинов
Кузнецов В.В.\Овчинникова В.Б.\Анаников В.П.\Махова Н.Н.
Изв. РАН. Сер. хим., Vol: 2006, No: 11 , published: 01 January 2006
Quantum dynamics of gas-phase S[N]2 reactions
Schmatz Stefan
ChemPhysChem., Vol: 5, No: 5 , published: 07 May 2005
Kinetics and mechanism of the C[6]H[5]+CH[3]CHO reaction: experimental measurement and theoretical prediction of the reactivity toward four molecular sites
Choi Y.M./Park J./Lin M.C.
ChemPhysChem., Vol: 5, No: 5 , published: 07 May 2005
Стабилизация таутомерных форм P(OH)[3], HP(OH)[2] и их производных при координации с атомами палладия и никеля в гетерометаллических кластерах с остовом Mo[3]MQ[4]{4+} (M=Ni, Pd; O=S, Se)
Соколов М.Н.\Чубарова Е.В.\Коваленко К.А.\и др.
Изв. РАН. Сер. хим., Vol: 2005, No: 3 , published: 01 January 2005
Simple analysis of intermolecular potentials - the mBq pair potential for collisons and energy transfer
Svedung Harald, Nordholm Sture, Nyeland Carl
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Pair-potential model for simulation of collision energy transfer: quantum effects and hardness dependence
Svedung Harald, Krems Roman, Markovic Nikola, Nordholm Sture
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Intermolecular potential energy surface of the proton-bound H[2]O{+}-He dimer: Ab initio calculations and IR spectra of the O-H stretch vibrations
Roth Doris, Dopfer Otto, Maier John P.
Phys. Chem. Chem. Phys., Vol: 3, No: 12 , published: 01 January 2005
Ab initio исследование способности атомов бора, углерода, алюминия и кремния к пентакоординации в органических соединениях
Миняев Р.М., Стариков А.Г.
Изв. РАН. Сер. хим., Vol: 1999, No: 7 , published: 01 January 1999
Внутримолекулярное нуклеофильное S[N]2-замещение у тетраэдрического атома углерода: ab initio исследование
Миняев Р.М., Минкин В.И.
Изв. РАН. Сер. хим., Vol: 1999, No: 7 , published: 01 January 1999
Vapour-liquid equilibrium properties for two- and three-dimensional Lennard-Jones fluids from equations of state
Mulero A., Cuardros F., Faundez C.A.
Austral. J. Phys., Vol: 52, No: 1 , 1999
Ab initio molecular orbital study of reaction of pentafluoroethyl radical with hydroxyl and hydrogen radicals
Fukaya H., Ono T., Abe T.
Bull. Chem. Soc. Jpn., Vol: 72, No: 2 , 1999
Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients
Mahapatra Uttam Sinha, Datta Barnali, Mukherjee Debashis
Chem. Phys. Lett., Vol: 299, No: 1 , 1999
The intermolecular interaction between amines and F[2]. An ab initio study
Karpfen Alfred
Chem. Phys. Lett., Vol: 299, No: 5 , 1999
Interaction of Cr and Cr{+} with NO: a density functional study
Martinez Ana, Calaminici Patrizia, Koster Andreas M., Mitchell Steve A.
Chem. Phys. Lett., Vol: 299, No: 6 , 1999
Photoassociative spectroscopy of the Cs[2]O[g]{-} long-range state
Fioretti A., Comparat D., Drag C. et al.
Eur. Phys. J. D, Vol: 5, No: 3 , 1999
New studies of the unimolecular reaction NO[2]O+NO. Part 2. Relation between high pressure rate constants and potential parameters
Harding L.B., Stark H., Troe J., Ushakov V.G.
Phys. Chem. Chem. Phys., Vol: 1, No: 1 , 1999
Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer
Hobza Pavel, Bludsky Ota, Suhai Sandor
Phys. Chem. Chem. Phys., Vol: 1, No: 13 , 1999
An "electrons-in-molecule" model for atom-atom representation of atom-molecule potentials, with application to the Ar-B[2](X {3}Σ{-}[g]) complex
Naumkin Fedor Y.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Density functional studies on HO+BrO and HO[2]+Br reactions
Sumathi Raman, Peyerimhoff S.D.
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
A theoretical investigation of OH formation in the gas phase ozonolysis of E-tut-2-ene and Z-but-2-ene
Rathman Will C.D., Claxton Tom A., Rickard Andrew R., Marston George
Phys. Chem. Chem. Phys., Vol: 1, No: 17 , 1999
Rare gas-dihalogen potential energy surfaces
Rohrbacher Andreas, Williams Jason, Janda Kenneth C.
Phys. Chem. Chem. Phys., Vol: 1, No: 23 , 1999
Density functional studies of the pseudo-π.aσ charge-transfer complex between cyclopropane and chlorine monofluoride
Garcia A., Elorza J.M., Ugalde J.M.
Phys. Chem. Chem. Phys., Vol: 1, No: 9 , 1999
Simple asymptotic potential model for finding weakly bound negative ions
Robicheaux F.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 2 , 1999
Five-body calculations of D[2] fragmentation by Xe{19+} impact
Feeler C. R., Olson R. E., DuBois R. D., Schlatholter T., Hadjar O., Hoekstra R., Morgenstern R.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 3 , 1999
Retardation effects on the Efimov states
Hahn Yukap
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 3 , 1999
Dissociative recombination and excitation of H[2]O{+} and HDO{+}
Jensen M. J., Bilodeau R. C., Heber O., Pedersen H. B., Safvan C. P., Urbain X., Zajfman D., Andersen L. H.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 60, No: 4 , 1999
Structure of gaseous Kr in the low-q region by neutron scattering and interaction potentials
Guarini E., Casanova G., Bafile U., Barocchi F.
Phys. Rev. E: Stat. Nonlinear Soft Matter Phys., Vol: 60, No: 6 , 1999
Theoretical investigation of histidine-tryptophan preferential interactions
Alagona G., Ghio C., Giolitti A., Monti S.
Theor. Chem. Accounts., Vol: 101, No: 1-3 , 1999
Revisiting the complexity of finding globally minimum energy configurations in atomic clusters
Greenwood G.W.
Z. phys. Chem., Vol: 211, No: 1 , 1999
Оценки гидрофобных взаимодействий в комплексах молекул углеводородов в методе интегральных уравнений
Голованов И.Б., Иваницкий Г.Р., Тихонов Д.А., Цыганкова И.Г.
Докл. РАН, Vol: 365, No: 2 , 1999
Квантово-химическое изучение галогенофильных взаимодействий. III. Неэмпирическое исследование путей атаки тетрахлорметана галогенид-ионами
Кобычев В.Б., Витковская Н.М., Абрамов А.В., Тимохин Б.В.
Ж. общ. химии, Vol: 69, No: 5 , 1999
Влияние структурных особенностей 4-n-алкил-4`-цианобифенилов на их теплофизические свойства
Яйлоян С.М., Саркисян А.Ц., Бежанова Л.С. и др.
Ж. структур. химии, Vol: 40, No: 3 , 1999
Компьютерное моделирование структуры и определение межчастичных парных потенциалов жидкого цезия в широком интервале температур
Белащенко Д.К., Гинзбург А.С.
Ж. эксперим. и теор. физ., Vol: 115, No: 1 , 1999
Разрушение отрицательных ионов водорода при столкновениях с молекулами водорода
Беляев А.К., Тюканов А.С.
Хим. физ., Vol: 18, No: 7 , 1999
Пути реакции нуклеофильного присоединения аммиака к формальдегиду в газовой фазе и в комплексе с муравьиной кислотой: ab initio расчеты
Миняев Р.М.
Изв. РАН. Сер. хим., Vol: 1998, No: 1 , published: 01 January 1998
Атом-атомные потенциальные функции для моделирования взаимодействия ДНК с противоионами в водном растворе
Теплухин А.В., Маленков Г.Г., Полтев В.И.
Изв. РАН. Сер. хим., Vol: 1998, No: 11 , published: 01 January 1998
Effect of the shape of simulation box on the Van der Waals loop of a Lennard-Jones fluid
Takahashi H., Nakamura A., Nitta T.
Chem. Phys. Lett., Vol: 282, No: 2 , 1998
Vibrational energy redistribution of ethanol oligomers and dissociation of hydrogen bonds after ultrafast infrared excitation
Laenen R., Rauscher C., Laubereau A.
Chem. Phys. Lett., Vol: 283, No: 1-2 , 1998
Potential energy surface of hydrogen abstraction by an H atom on the monohydride Si(100) surface
Nakamura Kazutaka G.
Chem. Phys. Lett., Vol: 285, No: 1-2 , 1998
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
Esponosa E., Molins E. et al.
Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
Potential energy surface of weakly bonded intermolecular compexes: does one need counterpoise corrections for a proper representation? A numerical test using near complete basis sets
Novoa J.J., Planas M.
Chem. Phys. Lett., Vol: 285, No: 3-4 , 1998
A rigorous treatment of reactive scattering on a single adiabatic potential energy surface
Wang Lichang
Chem. Phys. Lett., Vol: 285, No: 5-6 , 1998
The hydration shell structure of Li{+} investigated by Born-Oppenheimer ab initio QM/MM dynamics
Tongraar A., Liedl K.R., Rode B.M.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
A study of the low-lying states of CaAr{+} and CaKr{+}
Heinemann Ch., Koch W., Patridge H.
Chem. Phys. Lett., Vol: 286, No: 1-2 , 1998
Intermolecular interaction potentials of methane and ethylene dimers calculated with the Moller-Plesset, coupled cluster and density fluctional methods
Tsuzuki S., Uchimaru T., Tanabe K.
Chem. Phys. Lett., Vol: 287, No: 1-2 , 1998
Photocyclization paths of butadiene. An ab initio MO study
Sakai Sh.
Chem. Phys. Lett., Vol: 287, No: 3-4 , 1998
Ab initio calculations of potential energy surface and rate constants for ethylene photodissociation at 193 and 157 nm
Chang A.H.H., Mebel A.M., Yang X.-M., Lin S.H., Lee Y.T.
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
A density functional test on the interaction of H[2] with Pt
Diez Reinaldo Pis
Chem. Phys. Lett., Vol: 287, No: 5-6 , 1998
Potential energy surfaces for the electronic dissociative recombination of HCNH{+}: astrophysical implications on the HCN/HNC abundance ratio
Talbi Dahbia , Ellinger Yves
Chem. Phys. Lett., Vol: 288, No: 1 , 1998
A direct dynamics study of the F + C[2]H[4] → C[2]H[3]F + H product energy distributions
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Chem. Phys. Lett., Vol: 288, No: 5-6 , 1998
Chemical bonds between noble metals and noble gases
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Ab initio potential energy surfaces for the I({2}P[3/2])+O[2](a {1}Δ)I({2}P[1/2])+O[2](X {3}Σ[g]{-}) energy transfer process
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Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
Semiclassical treatment of the photofragmentation of azomethane
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Chem. Phys. Lett., Vol: 289, No: 1-2 , 1998
Metastable hydrogen atom scattering by crossed molecular beams: Total cross-sections for H(2s)-Kr, O[2] and Cl[2] at thermal energies
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Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
Multipole approximation of distant pair energies in local MP2 calculations
Hetzer Georg, Pulay Peter, Werner Hans-Joachim
Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
Direct evaluation of the Pauli repulsion energy using `classical` wavefunctions in hybrid quantum/classical potential energy surfaces
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Chem. Phys. Lett., Vol: 290, No: 1-3 , 1998
On the influence of rare gas atom-chlorine ion potentials on the ground state Rg-C[l2] interactions
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Chem. Phys. Lett., Vol: 292, No: 1-2 , 1998
Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment
Roeselova Martina, Jacoby Gal, Kaldor Uzi, Jungwirth Pavel
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Semiclassical treatment of resonances in the collinear O + HO exchange reaction
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Chem. Phys. Lett., Vol: 293, No: 5-6 , 1998
Evaluation of classical potential functions for hydrogen bonding in 7-azaindole and 1-azacarbazole complexes
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Chem. Phys. Lett., Vol: 293, No: 5-6 , 1998
Formation of molecular iodine in high-energy four-center CH[3]I+CH[3]I collisions
Kornweitz Haya, Levine R.D.
Chem. Phys. Lett., Vol: 294, No: 1-3 , 1998
Electronic structure of Ne-H-Cl and Ne-Cl-H using the G1, G2 and MP4 methods
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Chem. Phys. Lett., Vol: 295, No: 4 , 1998
An ab initio study on the reaction NH[2]+CH[4]→ NH[3]+CH[3]
Yu Yong-Xue, Li Shen-Min, Xu Zhen-Feng, Li Ze-Sheng, Sun Chia-Chung
Chem. Phys. Lett., Vol: 296, No: 1-2 , 1998
Combined AM1/MM3 computations on organic systems: the Diels-Alder reaction as a test case
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A Gay-Berne potential for dissimilar biaxial particles
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Some difficulties in computing BSSE-corrected potential surfaces of chemical reactions
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Selective rotational energy transfer from individual Λ-doublet levels of highly rotationally excited CN(A{2}Π)
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Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. The O({1}D)+H[2] system
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Reaction dynamics of Cl+O[3]→ClO+O[2]
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Eur. Phys. J. D, Vol: 4, No: 2 , 1998
A flexible method for calculating vibrational spectra of clusters applied to methanol
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A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems
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Prospects for a van der Waals density functional
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The chemical Hamiltonian approach for treating the BSSE problem of intermolecular interactions
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Quantum chemical study of the interaction of nitrate anion with water
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Analytical expressions for atom-fullerene, fullerene-fullerene and fullerene-graphite-surface interaction energies using the surface continuum approximation with an atom-atom van der Waals Buckingham potential
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J. chim. phys. et phys.-chim. biol, Vol: 95, No: 3 , 1998
Reaction pathways for proton exchange between protonated formamide and water
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Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM 1 calculations
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Structure and property study of the O[2] + O[2]{-} electron transfer system
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A simulated annealing based technique for locating first-order saddle points on multidimensional surfaces and constructing reaction paths: several model studies
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Analytical potential energy function for the Van der Waals molecule He[2]Ne{+}
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Internal hydrogen bonding in gaseous 3-aminoacrolein: An electron-diffraction investigation augmented by ab initio calculations of its molecular structure and conformational composition
Richardson A.D., Hedberg K., Wiberg K.B., Rablen P.R.
J. Mol. Struct. Theochem, Vol: 445, No: 1-3 , 1998
Hydrogen bonding in two isomorphous bis-quanidinium salts: Tetrachlorozincate(II) and tetrabromozincate(II)
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J. Mol. Struct. Theochem, Vol: 446, No: 1-2 , 1998
Study on self-assembling molecular complexes through hydrogen bonding
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The van der Waals potential in the presence of weak screening
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J. Phys. B: At. Mol. Opt. Phys., Vol: 31, No: 17 , 1998
Direct determination of the interaction potentials for SF[6]-Ar, SF[6]-Kr and SF[6]-Xe from the extended law of corresponding states
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J. Phys. Soc. Jpn., Vol: 67, No: 9 , 1998
Long-range diatomic s+p potentials of heavy rare gases
Doery M.R., Vredenbregt E.J.D., Tempelaars J.G.C. et al.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 57, No: 5 , 1998
1,2-Диацил-1-арилгидразины. II. Молекулярная и кристаллическая структура 1,2-дибезоил-1-фенил- и 1-салицилоил-1-(4-нитрофенил)-2-ацетилгидразинов
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Ж. общ. химии, Vol: 68, No: 12 , 1998
Расчет двухатомных ван-дер-ваальсовых молекул и ионов: атом инертного газа - ион инертного газа типа галогена в основном состоянии
Глушков А.В., Ефимов В.А., Гонченко Е.Д., Амбросов С.В., Полищук В.Н., Шпинарева И.М.
Ж. структур. химии, Vol: 39, No: 4 , 1998
Аналитические потенциальные поверхности и диабатические матричные элементы взаимодействия электронных состояний системы атом инертного газа-молекула галогена
Бучаченко А.А., Степанов Н.Ф.
Ж. физ. химии, Vol: 72, No: 1 , 1998
Модифицированный потенциал Леннард-Джонса-Роулинсона-Борна-Майера для моделирования структуры молекул
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Ж. физ. химии, Vol: 72, No: 4 , 1998
Проявление особенностей потенциальных поверхностей в компьютерном эксперименте
Кесслер Ю.М., Петренко В.Е., Дубова М.Л., Киселев М.Г.
Ж. физ. химии, Vol: 72, No: 4 , 1998
О некоторых особенностях Ван-дер-Ваальсова взаимодействия атомов
Бацанов С.С.
Ж. физ. химии, Vol: 72, No: 6 , 1998
Запирание системы в заданной области притяжения на потенциальной поверхности
Кривов С.В., Чекмарев С.Ф.
Изв. вузов. Физ., Vol: 62, No: 6 , 1998
Поверхностная энергия аргоноподобных кластеров
Жуховицкий Д.И.
Изв. вузов. Физ., Vol: 62, No: 6 , 1998
Реакции диссоциативного переноса электрона
Малетин Ю.А., Кеннон Р.Д.
Теор. и эксперим. химия, Vol: 34, No: 2 , 1998
Координата реакции рекомбинации гидроксильных радикалов
Ковальчук Е.П., Зименковский Б.С., Кленина Е.В.
Теор. и эксперим. химия, Vol: 34, No: 2 , 1998
Взаимодействие возбужденных атомов ртути с атомами инертных газов и молекулой водорода
Девдариани А.З., Загребин А.Л., Леднев М.Г.
Хим. физ., Vol: 17, No: 6 , 1998
Процесс l-перемешивания с участием ридберговских атомов и молекул
Голубков Г.В., Иванов Г.К., Балашов Е.М., Голубков М.Г.
Хим. физ., Vol: 17, No: 6 , 1998
Potential energy surfaces for unsatureted hydrocarbons fron crossed molecular beams
Stevenson K.P., Close J.D., Muino P.L., Watts R.O.
Austral. J. Phys., Vol: 50, No: 3 , 1997
Potential energy surfaces for CH bond cleavage reactions
Harding L.
Ber. Bunsen- Ges. phys. Chem, Vol: 101, No: 3 , 1997
Direct calculation of CH[4]-He interaction potential from the extended principle of corresponding states
Hadi Ghatee M., Mehdi Papari M., Boushehri A.
Bull. Chem. Soc. Jpn., Vol: 70, No: 11 , 1997
Ab initio computational study of the interaction of Cl atoms with HI, CH[3]I and CH[3]OCH[2]I
Lazarou Y.G., kambanis K.G., Papagiannakopoulos P.
Chem. Phys. Lett., Vol: 271, No: 4-6 , 1997
Ab initio molecular dynamics around a conical intersection: Li(2p)+H[2]
Martinez T.J.
Chem. Phys. Lett., Vol: 272, No: 3-4 , 1997
A quantum chemical analysis of the intermolecular interactions between the molecules of the typically aprotic, dipolar acetone
Turi L.
Chem. Phys. Lett., Vol: 275, No: 1-2 , 1997
An ab initio study of the intermolecular potential surfaces of He-CH[4] and Ne-CH[4]
Gao D., Chen L., Li Z., Tao F.-M., Pan Y.-K.
Chem. Phys. Lett., Vol: 277, No: 5-6 , 1997
The N[2]-N[2] potential energy surface
Stallcop J.R., Partridge H.
Chem. Phys. Lett., Vol: 281, No: 1-3 , 1997
Dressed zero-point field correlations and the non-additive three-body van der Waals potential
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J. Phys. B: At. Mol. Opt. Phys., Vol: 30, No: 23 , 1997
К проблеме корректности межмолекулярных потенциалов в компьютерных исследованиях конденсированной фазы
Шевкунов С.В.
Докл. РАН, Vol: 356, No: 5 , 1997
Дисперсионное взаимодействие сопряженных молекул: одноэлектронные и многоэлектронные модели
Лузанов А.В., Иванов В.В.
Ж. структур. химии, Vol: 38, No: 6 , 1997
Сопоставление проявлений внутри- и межмолекулярных водородных связей C-H...X (X=O, N) в спектрах ЯМР {1}H и {13}C
Афонин А.В.
Изв. РАН. Сер. хим., Vol: 1996, No: 5 , published: 01 January 1996
tailoring surfaces electronic properties to promote chemical reactivity
Bertel E., Sandl P., Rendulic K.D., Beutl M.
Ber. Bunsen- Ges. phys. Chem, Vol: 100, No: 2 , 1996
Remarks on the forces between macroscopic particles in solution
Patey G.N.
Ber. Bunsen- Ges. phys. Chem, Vol: 100, No: 6 , 1996
Direct measurement of the intermolecular potentials of the CH[4]-Xe, CH[4]-Kr, CH[4]-Ar, and CH[4]-Ne from the extended principle of corresponding states
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Bull. Chem. Soc. Jpn., Vol: 69, No: 1 , 1996
Test of interaction potentials for rare gas-Halide systems
Viehland L.A., Kirkpatrick Ch.C.
Chem. Phys., Vol: 202, No: 2-3 , 1996
Correlated electronic potential-energy surfaces for proton interactions with N[2]
Gianturco F.A., Kumar S., Schneider F.
Chem. Phys., Vol: 211, No: 1-3 , 1996
Kohn-Shame quations with constrained electron density: An iterative evaluation of the ground-state electron density of interacting molecules
Wesolowski T.A., Weber J.
Chem. Phys. Lett., Vol: 248, No: 1-2 , 1996
Accurate evaluation of C[6] dispersion coefficients for (H[2])[2]
Magnasco V, Ottonelli M.
Chem. Phys. Lett., Vol: 248, No: 1-2 , 1996
Potentials for some rare gas and alkali-helium systems calculated from the surface integral method
Kleinekethofer U., Tang K.T., Toennies J.P., Yiu C.L.
Chem. Phys. Lett., Vol: 249, No: 3-4 , 1996
The ground state potential of the beryllium dimer
Starck J., Meyer W.
Chem. Phys. Lett., Vol: 258, No: 3-4 , 1996
Theoretical 3D study of transition state resonances for the H+H[2] reaction using two coupled diabatic potential energy surfaces
Varandas A.J.C., Yu H.G.
Chem. Phys. Lett., Vol: 259, No: 3-4 , 1996
Structure and interaction energetics of the Ar...Cl[2] complex. Application of firs-order intermolecular potentials
Buchachenko A.A., Stepanov N.F.
Chem. Phys. Lett., Vol: 261, No: 4-5 , 1996
On the thermodynamic characteristics of the benzene...Ar[2] complex: An application of the ab initio intermolecular potential
Vacek J., Hobza P.
Int. J. Quantum Chem. 1998. 69,, Vol: 57, No: 4 , 1996
Revisiting the potential energy surface for [H[3]N...HCl]: An ab initio and density functional theory investigation
Corongiu G., Estrin D., Murgia G. et al.
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Theoretical calculation of transport properties of the noble gases He and Ne and their binary mixtures at low density
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Int. J. Theor. Phys., Vol: 35, No: 8 , 1996
Monte Carlo simulation of n-member associating fluids: Application to antigen-antibody systems
Busch N.A., Wertheim M.S., Yarmush M.L.
J. Chem. Phys., Vol: 104, No: 11 , 1996
On the influence of the ionic charge on the mean force potential of ion-pairs in water
Guardia E., Padro J.A.
J. Chem. Phys., Vol: 104, No: 18 , 1996
Growth and collapse of structural patterns in the hydrogen bond network in liquid water
Shiratani E., Sasai M.
J. Chem. Phys., Vol: 104, No: 19 , 1996
Potential energy surface for interactions between N[2] and He: Ab initio calculations, analytic fits, and second virial coefficients
Hu Chhing-Han, Thakkar Ajit J.
J. Chem. Phys., Vol: 104, No: 7 , 1996
Extensive ab initio study of the OH+HCN reaction: Low lying electronic states of the stationary points on the {2}A` surface
Palma A., Semprini E., Stefani F., Talamo A.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Extensive ab initio study of the OH+HCN reaction: Low lying electronic states of the stationary points on the {2}A` surface
Palma A., Semprini E., Stefani F., Talamo A.
J. Chem. Phys., Vol: 105, No: 12 , 1996
Microscopic description of nonadiabatic, nonequalibrium, and equilibrium solvations for solvated cluster reactions: (H[2]O)[n]Cl{-}+CH[3]Cl→ClCH[3]+Cl{-}(H[2]O)[n]
Okuno Y.
J. Chem. Phys., Vol: 105, No: 14 , 1996
Structure and intermolecular motions of the water dimer anion
Bouteiller Y., Desfrancois C., Abdoul-Carime H., Schermann J.P.
J. Chem. Phys., Vol: 105, No: 15 , 1996
A comparative study of CO[2]-Ar potential surfaces
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J. Chem. Phys., Vol: 105, No: 16 , 1996
An initio study of van der Waals interaction of formamide with a nonpolar partner. Ar...H[2]NCOH complex
Kukawska-Tarnawska B., Chalasinski G., Szczesniak M.
J. Chem. Phys., Vol: 105, No: 18 , 1996
A global H[2]O potential energy surface for the reaction O({1}D)+H[2]→OH+H
Ho T.-S., Hollebeek T., Rabitz H., Harding L.B., Schatz G.C.
J. Chem. Phys., Vol: 105, No: 23 , 1996
The isotropic temperature-dependent potential describing the binary interactions in gaseous WF[6] and MoF[6]
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J. Phys. B: At. Mol. Opt. Phys., Vol: 29, No: 19 , 1996
Direct determination of the intermolecular potentials for Ne-Ar, Ne-Kr and Ne-Xe
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J. Phys. Soc. Jpn., Vol: 65, No: 2 , 1996
Variational calculations of dispersion coefficients for interactions among H, He, and Li atoms
Yan Z.-Ch., Babb J.F., Dalgarno A., Drake G.W.F.
Phys. Rev. A: At. Mol. Opt. Phys., Vol: 54, No: 4 , 1996
Analytical form of the interaction energy of radicals at short and long distances
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Theor. chim. acta, Vol: 94, No: 5 , 1996
Perturbative calculation of intermolecular interactions in orthogonalized or biorthogonal basis sets
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Theor. chim. acta, Vol: 94, No: 6 , 1996
Test of the asymptotic method as applied to atom-diatom interaction potentials
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Z. Phys. D, Vol: 36, No: 3-4 , 1996
Моделирование активации этилена фрагментами алюмофенилсилоксана
Немухин А.В., Колесников И.М., Винокуров В.А.
Ж. физ. химии, Vol: 70, No: 2 , 1996
Алгебраический метод моделирования потенциальных поверхностей многоатомных систем
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Хим. физ., Vol: 15, No: 2 , 1996
A further test of the shape and anisotropy of the F-H[2] interaction potential
Gianturco F.A., Ragnetti F., Faubel M., et al.
Chem. Phys., Vol: 200, No: 3 , 1995
Potential-energy surfaces for the Li + HF reaction. MRDCI study of the ground- and lower excited-states for doublet LiFH
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Chem. Phys., Vol: 201, No: 1 , 1995
An improved Ar-N[2] interaction from a global optimization to additional scattering data
Gianturco F.A., Storozhev T.
Chem. Phys. Lett., Vol: 233, No: 1-2 , 1995
Further evidence for a temperature-dependent hydrophobic interaction: The aggregation of ethane in aqueous solutions
Mancera R.L., Buckingham A.D.
Chem. Phys. Lett., Vol: 234, No: 4-6 , 1995
A generalized Gay-Berne intermolecular potential for biaxial particles
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Chem. Phys. Lett., Vol: 236, No: 4-5 , 1995
Ab initio study of concerted cycloadditions of allene, monofluoroallene, and 1.1-difluoroallene with diazomethane, formonitrile oxide, cyclopentadiene, and furane
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J. Am. Ceram. Soc. , Vol: 117, No: 17 , 1995
Reaction of methane with Rh(PH[3])[2]Cl: A Dynamical density functional study
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A new potential energy surface for N+O[2]: Is there an NOO minimum?
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J. Chem. Phys., Vol: 102, No: 10 , 1995
Experimemtal and theoretical studies of hydrogen bonding in neat, liquid formamide
Ludwig R., Weinhold F., Farrar T.C.
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An accurate calculation of the three-body potential for the ground state of the helium trimer
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J. Chem. Phys., Vol: 102, No: 18 , 1995
Potential energy surfaces for Pt[3] + H[2] and Pd[3] + H[2] systems
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Comment on "Mean force potential for the calcium-chloride ion pair in water"[J. Chem. Phys. 99, 4229 (1993)]
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Response to "Comment on `Mean force potential for the calcium-chloride ion pair in water" [J. Chem. Phys. 102, 3483 (1995)]
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Potential energy surface of the HNO+NO reaction. An ab initio molecular orbital study
Mebel A.M., Morokuma K., Lin M.C., Melius C.F.
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Orbiting complex formation in Na{+}/N[2] collisions: A phase space view
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Потенциалы парного межмолекулярного обменно-резонансного взаимодействия: антрацен ({3}ππ{*}) - антрацен, феназин ({3}ππ{*}) - феназин
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Хим. физ., Vol: 14, No: 7 , 1995
Potential energy surfaces for liquid water. An estimation for ab initio calculations
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Chem. Phys. Lett., Vol: 229, No: 1-2 , 1994
Oxidation of amines and sulfide with hydrogen peroxide and alkyl hydrogen peroxide. The nature of the oxygen-transfer step
Bach R.D., Su M.-D., Schlegel H.B.
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Direct experimental evidence for a multiple well potential energy surface in a gas-phase exothermic carbonyl addition-elimination reaction
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Quantum mechanical calculation of the rate constant for the reaction H+O[2]→OH+O
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Ion-molecule recombination and other activationless processes in solution: Foundations of a capture model
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An accurate ab initio potential energy surface of the He-H[2] interaction
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Empirical and semiempirical interaction potentials for rare gas-rare gas and rare gas-halide systems [J.Chem.Phys. 99, 1962 (1993)]. Erratum
Mansky E.J., Flannery M.R.
J. Chem. Phys., Vol: 100, No: 7 , 1994
Atomic oxygen in crystalline Kr and Xe. II. Adiabatic potential energy surfaces
Danilychev A.V., Apkarian V.A.
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Gradient fields of potential energy surfaces
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An omproved potential energy surface of Ar-C[2]H[2]
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Spin coupled valence bond theory of van der Waals systems: Application to LiH...He
Matias M.A., Raimondi M., Tornaghi E., et al.
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Adiabatic potential of the system of two equivalent vibronic centres with common atoms. I. One-centre-coordinate approach
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Adiabatic potential of the system of two equivalent vibronic centres with common atoms. II. Equilibrium nuclear configurations of the bioctahedral systems
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A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase
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Discriminatory dispersion interactions between chiral molecules
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Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes
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The "non-reaction" of ground-state triplet carbon atoms with water revisited
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The "non-reaction" of ground-state triplet carbon atoms with water revisited
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Ab initio rigid water: Effect on water structure, ion hydration, and thermodynamics
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Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes
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Ab initio modeling of organophosphorus combustion chemistry
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Ab initio calculations of coupled potential energy surfaces for the Cl({2}P[3/2],{2}P[1/2]) + H[2] reaction
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The effect of spin-orbit coupling on the thermal rate constant of the H[2] + Cl → H + HCl reaction
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Dynamics of H-atom loss in adenine
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Phase diagram for an attractive square-well plus a linear tail potential within the van der Waals-like theory
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What is the nature of the long bond in the TCNE[2]{2-} π-dimer?
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Cluster anions: Structure, interactions, and dynamics in the sub-nanoscale regime
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Unraveling the chemical dynamics of bimolecular reactions of ground state boron atoms, B({2}P[j]), with acetylene, C[2]H[2](X {1}Σ[g]{+})
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Kinetics of the reaction of vinyl radicals with NO: ab initio theory, master equation predictions, and laser absorption measurements
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On the role of s-cis conformers in the reaction of dienes with OH radicals
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Dynamic solvent effects on the fading of a merocyanine formed from a spironaphthoxazine. A case of a strong coupling between chemical and medium coordinate
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Proton transfer in 1,4-dioxane/ammonia hydrogen bond clusters
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Опpеделение паpаметpов межмолекуляpного взаимодействия в газовых гидpатах SF[6] и CCl[2]F[2]
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Differential optical collisions in the KAr(4s-4p) system
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Calculation of differential optical collision spectra
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Alkali-rare gas interaction potentials and spin-orbit functions from high-resolution laserspectroscopy
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Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)[3]. An ab initio quantum chemical and dynamical study
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Ab initio study of (H[2]O)[1,2]×HCl: accurate energetic and frequency shift of HCl
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Quantum mechanical studies of methyl bromoperoxide isomers and the CH[3]O+BrO reaction
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Experimental and theoretical studies of the N[2]{+}+O[2] reaction
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Bimoleculr reaction of molecular oxygen with overtone excited HOOH: Implications for recycling HO[2] in the atmosphere
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Photodissociation of HBr in and on Ar[n] clusters: the role of the position of the molecule
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Influence of heteroligands on structural and dynamical properties of hydrated Cu{2+}: QM/MM MD simulations
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Features of the potential energy surface for the reaction of OH radical with acetone
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The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exaft exchange-correlation potential
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Potential energy function for apatites
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Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactions
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Testing the quality of some recent water-water potentials
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The product branching and dynamics of the reaction of chlorine atoms with methylamine
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Revealing CSA tensors and hydrogen bonding in methoxycarbonyl urea: a combined {13}C, {15}N and {13}C{14}N[2] dipolar chemical shift NMR and DFT study
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The intramolecular hydrogen-bond in malonaldehyde as seen by infrared spectroscopy. A four-dimensional model study
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Аналитические потенциальные поверхности и диабатические матричные элементы взаимодействия электронных состояний системы атом инертного газа-молекула галогена. Ионно-парные состояния
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Reactions of chemically activated C[9]H[9] species. Part I. The product distribution of the reaction of phenyl radicals with propyne
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Theoretical analysis of the oxocarbons: The role played by the solvent and counter-ions in the electronic spectrum of the deltate ion
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A reaction path - Liouville approach to the rate constant for polyatomic chemical reactions
Ganzalez Javier, Gimenez Xavier, Bofill Josep Maria
Phys. Chem. Chem. Phys., Vol: 4, No: 13
Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl+HC(O)F→HCl+CFO
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Pressure and temperature dependence of the rate constants for the association reactions of vinoxy and 1-methylvinoxy radicals with nitric oxide
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Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals (C[2]D(X {2}Σ{+}) with acetylene, C[2]H[2](X {1}Σ[g]{+}: dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formation
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