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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 63, 1988 - Issue 2
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Original Articles

On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces

G. Chałasiński Department of Chemistry, University of Utah, Salt Lake City, Utah, 84112; Department of Chemistry, University of Warsaw, 02-093, Warsaw, Poland
&
M.M. Szcześniak Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, 62901, U.S.A.
Pages 205-224 | Received 19 May 1987, Accepted 18 Sep 1987, Published online: 23 Aug 2006

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Slawomir M. Cybulski & Marion L. Lytle. (2007) The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies. The Journal of Chemical Physics 127:14.
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Akyl S. Tulegenov, Richard J. Wheatley, Matthew P. Hodges & Allan H. Harvey. (2007) Intermolecular potential and second virial coefficient of the water-nitrogen complex. The Journal of Chemical Physics 126:9.
Crossref
Robert Moszynski. 2007. Molecular Materials with Specific Interactions – Modeling and Design. Molecular Materials with Specific Interactions – Modeling and Design 1 152 .
Su-Qin Zhou, Xue-Hai Ju & Xiao-Wei Fan. (2019) Intermolecular interactions of sulfur trioxide and sulfuric acid dimers studied by the DFT method. Journal of Chemical Research 2006:12, pages 790-793.
Crossref
Julia Saloni, Szczepan Roszak, Miroslaw Miller & Jerzy Leszczynski. (2006) Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl−SnCl 2 System . The Journal of Physical Chemistry A 110:45, pages 12535-12539.
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Terence P. Haley, Eric R. Graybill & Slawomir M. Cybulski. (2006) Ab initio calculations of dispersion coefficients for nucleic acid base pairs . The Journal of Chemical Physics 124:20.
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Pawel Wielgus, Robert W. Gora, Borys Szefczyk, Szczepan Roszak & Jerzy Leszczynski. (2006) On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer. The Journal of Chemical Physics 124:9.
Crossref
Zhou Weiqun, Yang Wen & Qiu Lihua. (2005) Structure and stability of thiourea with water, DFT and MP2 calculations. Journal of Molecular Structure: THEOCHEM 730:1-3, pages 133-141.
Crossref
GUO-YONG FANG, LI-NA XU, XIN-GEN HU, XIN-HUA LI, HE-MING XIAO, XUE-HAI JU & XUE-DONG GONG. (2011) DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTION BETWEEN 3-NITRO-1,2,4-TRIAZOLE-5-ONE AND WATER. Journal of Theoretical and Computational Chemistry 04:03, pages 849-856.
Crossref
Robert W. Gora, Sławomir J. Grabowski & Jerzy Leszczynski. (2005) Dimers of Formic Acid, Acetic Acid, Formamide and Pyrrole-2-carboxylic Acid:  an Ab Initio Study. The Journal of Physical Chemistry A 109:29, pages 6397-6405.
Crossref
Sławomir J. Grabowski, W. Andrzej Sokalski & Jerzy Leszczynski. (2005) How Short Can the H···H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions. The Journal of Physical Chemistry A 109:19, pages 4331-4341.
Crossref
Bartłomiej Skwara, Robert W. Gora & Wojciech Bartkowiak. (2005) On the influence of non-additive interactions on the optical properties of the selected subsystems of crystalline urea. Chemical Physics Letters 406:1-3, pages 29-37.
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Robert W. Gora, W. Andrzej Sokalski, Jerzy Leszczynski & Virginia B. Pett. (2005) The Nature of Interactions in the Ionic Crystal of 3-Pentenenitrile, 2-Nitro-5-oxo, Ion(−1), Sodium. The Journal of Physical Chemistry B 109:5, pages 2027-2033.
Crossref
K. Hilpert, S. Roszak, J. Saloni, M. Miller, P. Lipkowski & J. Leszczynski. (2005) The Dimerization of SnCl 2 (g):  Mass Spectrometric and Theoretical Studies . The Journal of Physical Chemistry A 109:7, pages 1286-1294.
Crossref
Sławomir M. Cybulski & Christopher E. Seversen. (2005) Critical examination of the supermolecule density functional theory calculations of intermolecular interactions. The Journal of Chemical Physics 122:1.
Crossref
Paul E.S. Wormer & Ad van der Avoird. 2005. Theory and Applications of Computational Chemistry. Theory and Applications of Computational Chemistry 1047 1077 .
Krzysztof Szalewicz, Konrad Patkowski & Bogumil Jeziorski. 2005. Intermolecular Forces and Clusters II. Intermolecular Forces and Clusters II 43 117 .
Guo‐Yong Fang, Li‐Na Xu, Xin‐Gen Hu & Xin‐Hua Li. (2005) Density functional theory study of the interaction between 3‐nitro‐1,2,4‐triazole‐5‐one and ammonia. International Journal of Quantum Chemistry 105:2, pages 148-153.
Crossref
He-Ming Xiao, Xue-Hai Ju, Li-Na Xu & Guo-Yong Fang. (2004) A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal. The Journal of Chemical Physics 121:24, pages 12523-12531.
Crossref
XUE-HAI JU & HE-MING XIAO. (2011) A DENSITY FUNCTIONAL THEORY INVESTIGATION ON THE TAUTOMERS AND CRYSTAL OF 2-DIAZO-4,6-DINITROPHENOL. Journal of Theoretical and Computational Chemistry 03:04, pages 599-607.
Crossref
Paweł Lipkowski, Sławomir J. Grabowski, Teri L. Robinson & Jerzy Leszczynski. (2004) Properties of the C−H···H Dihydrogen Bond:  An ab Initio and Topological Analysis. The Journal of Physical Chemistry A 108:49, pages 10865-10872.
Crossref
Yoshiumi Kawamura & Hiromi Nakai. (2004) A hybrid approach combining energy density analysis with the interaction energy decomposition method. Journal of Computational Chemistry 25:15, pages 1882-1887.
Crossref
S.M. Melikova, K.S. Rutkowski, P. Rodziewicz & A. Koll. (2004) Comparative studies of blue shifting and red shifting effects in fluoroform and acetylene cryogenic solutions. Journal of Molecular Structure 705:1-3, pages 49-61.
Crossref
Sławomir J. Grabowski, W. Andrzej Sokalski & Jerzy Leszczynski. (2004) Nature of X−H +δ ··· -δ H−Y Dihydrogen Bonds and X−H···σ Interactions . The Journal of Physical Chemistry A 108:27, pages 5823-5830.
Crossref
Fang F. Jian, Pu S. Zhao, Qing Yu, Qing X. Wang & Kui Jiao. (2004) Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes. The Journal of Physical Chemistry A 108:24, pages 5258-5267.
Crossref
J. Saloni, S. Roszak, M. Miller, K. Hilpert & J. Leszczynski. (2004) Sn 2 Br x I 4 - x (g) and Sn 2 Br y I 3 - y + ( x = 0−4, y = 0−3) Species:  Mass Spectrometric Evidence and Quantum-Chemical Studies . The Journal of Physical Chemistry A 108:13, pages 2418-2425.
Crossref
V. I. Danilov & V. M. Anisimov. (2004) The study of the canonical Watson-Crick DNA base pairs by Moller-Plesset perturbation method: the nature of their stability. Biopolymers and Cell 20:1-2, pages 71-76.
Crossref
Yinghong Sheng, Szczepan Roszak & Jerzy Leszczynski. (2004) Microsolvation of N2H+: The nature of interactions in N2H+–(H2)n (n=1–14) complexes. The Journal of Chemical Physics 120:9, pages 4324-4332.
Crossref
H. ValdésJ. A. Sordo. (2004) The N 2 O·N 2 O, N 2 O·SO 2 , and (N 2 O) 2 ·SO 2 van der Waals Complexes:  An ab Initio Theoretical Analysis . The Journal of Physical Chemistry A 108:11, pages 2062-2071.
Crossref
Robert W. Gora, Wojciech Bartkowiak, Szczepan Roszak & Jerzy Leszczynski. (2004) Intermolecular interactions in solution: Elucidating the influence of the solvent. The Journal of Chemical Physics 120:6, pages 2802-2813.
Crossref
A. Michalkova, L. Gorb, M. Ilchenko, O. A. Zhikol, O. V. Shishkin & J. Leszczynski. (2004) Adsorption of Sarin and Soman on Dickite:  An ab Initio ONIOM Study. The Journal of Physical Chemistry B 108:6, pages 1918-1930.
Crossref
Xue-Hai Ju, Lun-Jia Xie, Wen-Ting Hua & He-Ming Xiao. (2004) Intermolecular interaction and thermodynamic properties of N -methylacetamide and hydroxyacetonitrile dimers . Journal of Physical Organic Chemistry 17:2, pages 113-117.
Crossref
Michał Przybytek, Konrad Patkowski & Bogumił Jeziorski. (2004) Convergence Behavior of Symmetry-Adapted Perturbation Expansions for Excited States. A Model Study of Interactions Involving a Triplet Helium Atom. Collection of Czechoslovak Chemical Communications 69:1, pages 141-176.
Crossref
Szczepan Roszak & Jerzy Leszczynski. 2004. Computational Materials Science. Computational Materials Science 67 84 .
A. Michalkova, L. Gorb, O. A. Zhikol & J. Leszczynski. (2004) Theoretical study of adsorption of methyltert-butyl ether on the substituted tetrahedral surface of dickite. International Journal of Quantum Chemistry 100:5, pages 818-831.
Crossref
Sławomir M. Cybulski & Christopher E. Seversen. (2003) An interaction energy decomposition approach for the supermolecule density functional theory calculations. The Journal of Chemical Physics 119:24, pages 12704-12707.
Crossref
Amadeu K. Sum, Mary J. Biddy, Juan J. de Pablo & Michael J. Tupy. (2003) Predictive Molecular Model for the Thermodynamic and Transport Properties of Triacylglycerols. The Journal of Physical Chemistry B 107:51, pages 14443-14451.
Crossref
Xue-Hai Ju, He-Ming Xiao & Qi-Ying Xia. (2003) A density functional theory investigation of 1,1-diamino-2,2-dinitroethylene dimers and crystal. The Journal of Chemical Physics 119:19, pages 10247-10255.
Crossref
Xue‐Hai Ju, He‐Ming Xiao & Qi‐Ying Xia. (2010) Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Difluoroamine Complex. Chinese Journal of Chemistry 21:11, pages 1440-1446.
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Jaroslaw J. Szymczak, Szczepan Roszak, Robert W. Gora & Jerzy Leszczynski. (2003) Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters. The Journal of Chemical Physics 119:13, pages 6560-6570.
Crossref
H. Valdés & J. A. Sordo. (2003) (OCS) 3 van der Waals Complex:  A Theoretical Study . The Journal of Physical Chemistry A 107:39, pages 7845-7851.
Crossref
Hubert Cybulski, Magdalena Pecul, Joanna Sadlej & Trygve Helgaker. (2003) Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters. The Journal of Chemical Physics 119:10, pages 5094-5104.
Crossref
Xue-Hai Ju, Ji-Jun Xiao & He-Ming Xiao. (2003) Theoretical study on intermolecular interactions and thermodynamic properties of water–hydrogen peroxide clusters. Journal of Molecular Structure: THEOCHEM 626:1-3, pages 231-238.
Crossref
J. Langlet, J. Caillet, J. Bergès & P. Reinhardt. (2003) Comparison of two ways to decompose intermolecular interactions for hydrogen-bonded dimer systems. The Journal of Chemical Physics 118:14, pages 6157-6166.
Crossref
Szczepan Roszak & Jerzy Leszczynski. (2003) Ab Initio Studies of the Microsolvation of Ions. The Journal of Physical Chemistry A 107:7, pages 949-955.
Crossref
Jinshan Li, Feng Zhao & Fuqian Jing. (2003) Anab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer. Journal of Computational Chemistry 24:3, pages 345-352.
Crossref
Yinghong Sheng & Jerzy Leszczynski. (2003) A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes. Collection of Czechoslovak Chemical Communications 68:3, pages 489-508.
Crossref
Rafał R. Toczyłowski & Sławomir M. Cybulski. (2002) An Analysis of the Interactions between Nucleic Acid Bases:  Hydrogen-Bonded Base Pairs. The Journal of Physical Chemistry A 107:3, pages 418-426.
Crossref
Xue‐Hai Ju & He‐Ming Xiao. (2002) Ab Initio Study on Interactions in Difluoroamine Clusters from one to four Molecules. Propellants, Explosives, Pyrotechnics 27:6, pages 320-326.
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Yinghong Sheng, Robert W. Gora, Szczepan Roszak, Malgorzata Kaczorowska & Jerzy Leszczynski. (2002) The Molecular Structures, Energetics, and Nature of Interactions in Ar n -N 2 H + ( n = 1−12) Complexes . The Journal of Physical Chemistry A 106:46, pages 11162-11167.
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Kalathingal T. Giju, Szczepan Roszak & Jerzy Leszczynski. (2002) A theoretical study of protonated argon clusters: ArnH+ (n=1–7). The Journal of Chemical Physics 117:10, pages 4803-4809.
Crossref
Robert W. Gora, Wojciech Bartkowiak, Szczepan Roszak & Jerzy Leszczynski. (2002) A new theoretical insight into the nature of intermolecular interactions in the molecular crystal of urea. The Journal of Chemical Physics 117:3, pages 1031-1039.
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Xue-Hai Ju & He-Ming Xiao. (2002) Intermolecular interaction of hydrazine dimers: a comparative theoretical study. Journal of Molecular Structure: THEOCHEM 588:1-3, pages 79-86.
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Massimiliano Aschi, Fernando Mazza & Alfredo Di Nola. (2002) Cation–π interactions between ammonium ion and aromatic rings: an energy decomposition study. Journal of Molecular Structure: THEOCHEM 587:1-3, pages 177-188.
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Xue‐Hai Ju, He‐Ming Xiao & Jin‐Zhi Tan. (2010) Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Dimethylnitroamine Clusters. Chinese Journal of Chemistry 20:7, pages 629-637.
Crossref
Mark S. Gordon & Jan H. Jensen. 2002. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Bogumil Jeziorski & Krzysztof Szalewicz. 2002. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
H. Valdés & J. A. Sordo. (2002) Ab Initio Study on the (OCS) 2 ·CO 2 van der Waals Trimers . The Journal of Physical Chemistry A 106:15, pages 3690-3701.
Crossref
H. Valdés & J. A. Sordo. (2002) Ab initio and DFT studies on van der Waals trimers: The OCS · (CO 2 ) 2 complexes . Journal of Computational Chemistry 23:4, pages 444-455.
Crossref
Xue‐Hai Ju & He‐Ming Xiao. (2010) Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Nitroamine Dimers. Chinese Journal of Chemistry 20:3, pages 227-234.
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Marek Kowal, Robert W. Gora, Szczepan Roszak & Jerzy Leszczynski. (2001) I − H 2 O and its neutral precursors: Similarities and differences. The Journal of Chemical Physics 115:20, pages 9260-9265.
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Jeremy E. Monat, Rafał R. Toczyłowski & Sławomir M. Cybulski. (2001) Ab Initio Study of the CH 3 F···H 2 O Complex . The Journal of Physical Chemistry A 105:39, pages 9004-9013.
Crossref
Jan Urban, Szczepan Roszak & Jerzy Leszczynski. (2001) Shellvation of the ammonium cation by molecular hydrogen: a theoretical study. Chemical Physics Letters 346:5-6, pages 512-518.
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Szczepan Roszak, Marek Kowal, Robert W. Gora & Jerzy Leszczynski. (2001) The influence of the detachment of electrons on the properties and the nature of interactions in X−H2O (X=Cl, Br) complexes. The Journal of Chemical Physics 115:8, pages 3469-3473.
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Stella M. Resende, Wagner B. De Almeida, Jeanne G. C. M. van Duijneveldt-van de Rijdt & Frans B. van Duijneveldt. (2001) A converged calculation of the energy barrier to internal rotation in the ethylene–sulfur dioxide dimer. The Journal of Chemical Physics 115:6, pages 2476-2482.
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Malgorzata Kaczorowska, Szczepan Roszak & Jerzy Leszczynski. (2001) Are the Properties of Shells Ligand Dependent? An ab Initio Study of Mixed H 3 + Ar n (H 2 ) m ( n + m = 6) Cations . The Journal of Physical Chemistry A 105:33, pages 7938-7944.
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Robert W. Gora, Szczepan Roszak & Jerzy Leszczynski. (2001) The molecular structures and nature of interactions in CH3+Arn(n=1–8) complexes. The Journal of Chemical Physics 115:2, pages 771-777.
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Thierry Visentin, Elise Kochanski, Robert Moszynski & Alain Dedieu. (2001) Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes:  Toward a First Solvation Shell Model. The Journal of Physical Chemistry A 105:10, pages 2023-2030.
Crossref
A Pullman, G Berthier & R Savinelli. (2001) Components of the interaction energy of benzene with Na+ and methylammonium cations. Journal of Molecular Structure: THEOCHEM 537:1-3, pages 163-172.
Crossref
Garold Murdachaew, Alston J. Misquitta, Robert Bukowski & Krzysztof Szalewicz. (2001) Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations . The Journal of Chemical Physics 114:2, pages 764-779.
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Glake Hill, Robert. W. Gora, Szczepan Roszak & Jerzy Leszczy?ski. (2001) The structures and properties ofcis- andtrans-MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states. International Journal of Quantum Chemistry 83:3-4, pages 213-219.
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E.D. Jemmis, G. Subramanian, A. Nowek, R.W. Gora, R.H. Sullivan & J. Leszczynski. (2000) C–H⋯π interactions involving acetylene: an ab initio MO study. Journal of Molecular Structure 556:1-3, pages 315-320.
Crossref
Grzegorz Chałasiński & Małgorzata M. Szczȩśniak. (2000) State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions. Chemical Reviews 100:11, pages 4227-4252.
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Ali Jabalameli, Ramaiyer Venkatraman, Andrzej Nowek & Richard H. Sullivan. (2000) Structure and stability of the N -hydroxyurea dimer: Post-Hartree–Fock quantum mechanical study . The Journal of Chemical Physics 113:14, pages 5784-5790.
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Malgorzata Kaczorowska, Szczepan Roszak & Jerzy Leszczynski. (2000) The structure and properties of H3+Arn (n=1–9) cations. The Journal of Chemical Physics 113:9, pages 3615-3620.
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Francoise Rogalewicz, Gilles Ohanessian & Nohad Gresh. (2000) Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase:ab initio and SIBFA molecular mechanics calculations. Journal of Computational Chemistry 21:11, pages 963-973.
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Antti Heikkilä & Jan Lundell. (2000) Strongly Bonded Bimolecular Complexes between HCN and HNC. The Journal of Physical Chemistry A 104:28, pages 6637-6643.
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Robert W Gora, Szczepan Roszak & Jerzy Leszczynski. (2000) Properties and nature of interactions in Cl−(H2O)nn=1,6 clusters: a theoretical study. Chemical Physics Letters 325:1-3, pages 7-14.
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Jacek Jakowski, Jacek Kłos, Grzegorz Chałasiński, Mark W. Severson, M. M. Szczȩśniak & Sławomir M. Cybulski. (2000) Structure and energetics of ArnNO− clusters from ab initio calculations . The Journal of Chemical Physics 112:24, pages 10895-10904.
Crossref
Guilin Duan, Vedene H. Smith, & Donald F. Weaver. (2000) Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses. The Journal of Physical Chemistry A 104:19, pages 4521-4532.
Crossref
Yirong Mo, Jiali Gao & Sigrid D. Peyerimhoff. (2000) Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach. The Journal of Chemical Physics 112:13, pages 5530-5538.
Crossref
Alston J. Misquitta, Robert Bukowski & Krzysztof Szalewicz. (2000) Spectra of Ar–CO2 from ab initio potential energy surfaces . The Journal of Chemical Physics 112:12, pages 5308-5319.
Crossref
M. H. Champagne, X. Li & K. L. C. Hunt. (2000) Nonadditive three-body polarizabilities of molecules interacting at long range: Theory and numerical results for the inert gases, H2, N2, CO2, and CH4. The Journal of Chemical Physics 112:4, pages 1893-1906.
Crossref
Jacek Korchowiec & Tadafumi Uchimaru. (2000) New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems: Application to water dimer system. The Journal of Chemical Physics 112:4, pages 1623-1633.
Crossref
M. M. Szczęśniak, Janusz Rak & Grzegorz Chałasiński. 2000. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters 73 82 .
Gilles Tiraboschi, Bernard-Pierre Roques & Nohad Gresh. (1999) Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects. Journal of Computational Chemistry 20:13, pages 1379-1390.
Crossref
Sl/awomir M. Cybulski & Jennifer S. Holt. (1999) Ab initio potential energy surfaces for He–Cl2, Ne–Cl2, and Ar–Cl2 . The Journal of Chemical Physics 110:16, pages 7745-7755.
Crossref
Robert Bukowski, Joanna Sadlej, Bogumił Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanisław A. Kucharski, Hayes L. Williams & Betsy M. Rice. (1999) Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory. The Journal of Chemical Physics 110:8, pages 3785-3803.
Crossref
Sławomir M. Cybulski, Jacques Couvillion, Jacek Kłos & Grzegorz Chałasiński. (1999) An ab initio study of the Ar–HCN complex . The Journal of Chemical Physics 110:3, pages 1416-1423.
Crossref
Kenneth W. Chan, Trevor D. Power, Jaran Jai-nhuknan & Sławomir M. Cybulski. (1999) An ab initio study of He–F2, Ne–F2, and Ar–F2 van der Waals complexes . The Journal of Chemical Physics 110:2, pages 860-869.
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