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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 48, 1983 - Issue 6
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Original Articles

A multi-reference approach to energy decomposition for molecular interactions

Fernando Bernardi Istituto Chimico ‘G. Ciamician’, Via Selmi 2, Bologna; Istituto di Chimica Organica, Viale Risorgimento 4, Bologna, Italy
&
Michael A. Robb Istituto Chimico ‘G. Ciamician’, Via Selmi 2, Bologna; Istituto di Chimica Organica, Viale Risorgimento 4, Bologna, Italy; Department of Chemistry, Queen Elizabeth College, Campden Hill Road, London, W8 7AH, England
Pages 1345-1355 | Received 02 Aug 1982, Accepted 20 Dec 1982, Published online: 22 Aug 2006

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M. Barroso, J. C. Pereira, A. A. C. C. Pais, L. G. Arnaut & S. J. Formosinho. (2006) Molecular factor analysis in atom-transfer reactions. Molecular Physics 104:5-7, pages 731-743.
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Articles from other publishers (19)

Peifeng Su, Zhen Tang & Wei Wu. (2020) Generalized Kohn‐Sham energy decomposition analysis and its applications. WIREs Computational Molecular Science 10:5.
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Zhen Tang, Zhen Jiang, Hongjiang Chen, Peifeng Su & Wei Wu. (2019) Energy decomposition analysis based on broken symmetry unrestricted density functional theory. The Journal of Chemical Physics 151:24.
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Yang Zhang, Sifeng Chen, Fuming Ying, Peifeng Su & Wei Wu. (2018) Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions. The Journal of Physical Chemistry A 122:27, pages 5886-5894.
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Emanuele PenocchioMarco MendolicchioNicola TasinatoVincenzo Barone. (2016) Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective. Canadian Journal of Chemistry 94:12, pages 1065-1076.
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Z. Ciunik, S. Berski, Z. Latajka & J. Leszczyński. (1998) New aspects of weak CH⋯π bonds: intermolecular interactions between alicyclic and aromatic rings in crystals of small compounds, peptides and proteins. Journal of Molecular Structure 442:1-3, pages 125-134.
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W.Andrzej Sokalski & Szczepan M. Roszak. (1991) Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyond. Journal of Molecular Structure: THEOCHEM 234, pages 387-400.
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Fernando Bernardi, Massimo Olivucci & Michael A. Robb. 1991. Theoretical and Computational Models for Organic Chemistry. Theoretical and Computational Models for Organic Chemistry 289 313 .
Fernando Bernardi, Massimo Olivucci & Michael A. Robb. 1991. Theoretical Models of Chemical Bonding. Theoretical Models of Chemical Bonding 615 638 .
F. Bernardi, M. Olivucci & M. A. Robb. (1989) A VB model of transition structure regions of the potential energy surfaces for forbidden and allowed cycloaddition reactions. Research on Chemical Intermediates 12:3, pages 217-249.
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N.D. Epiotis. (1989) The concept of interstitial bonding. Journal of Molecular Structure: THEOCHEM 183:1-2, pages 45-101.
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Fernando Bernardi, Andrea Bottoni, Joseph J. W. McDouall, Massimo Olivucci, Michael A. Robb, Glauco Tonachini & Alessandro Venturini. 1989. Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry. Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry 33 44 .
N.D. Epiotis. (1988) The electronic structure of methane and its derivatives: apparent versus effective symmetry control of sigma bonding. Journal of Molecular Structure: THEOCHEM 169, pages 289-330.
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N.D. Epiotis. (1988) The echinos model of cluster electronic structure: What is angle strain?. Journal of Molecular Structure: THEOCHEM 168, pages 15-76.
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Fernando Bernardi & Michael A. Robb. 1987. Advances in Chemical Physics. Advances in Chemical Physics 155 248 .
Joseph J.W. McDouall, Michael A. Robb & F. Bernardi. (1986) An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism. Chemical Physics Letters 129:6, pages 595-602.
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Fernando Bernardi, Andrea Bottoni & Michael A. Robb. (1986) A quantitative diabatic surface analysis of basis set effects in reactivity problems. Journal of Molecular Structure: THEOCHEM 138:1-2, pages 213-219.
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Fernando Bernardi, Massimo Olivucci & Michael A. Robb. (1986) The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions. Journal of Molecular Structure: THEOCHEM 138:1-2, pages 97-105.
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Fernando Bernardi, Slavomir A.H. Demetraki Paleolog, Joseph J.W. McDouall & Michael A. Robb. (1986) An effective hamiltonian formalism for the computation of diabatic surfaces. Journal of Molecular Structure: THEOCHEM 138:1-2, pages 23-38.
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A.D. McLean & Y. Ellinger. (1985) An AB initio configuration interaction study of cis and trans ground-state hoco radical using localized orbitals: Structural analysis or correlation effects. Chemical Physics 94:1-2, pages 25-41.
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