1921. Benoı̂t Braı̈da; Vinca Prana; Philippe C. Hiberty, The Physical Origin of Saytzeff’s Rule. Angewandte Chemie 2009, 121(31), 5834-5838.

1922. Dejun Si; Hui Li, Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect. The Journal of Physical Chemistry A 2009, 113(46), 12979-12987.

1923. 振华 陈; 玮 吴; 乾二 张, 价键方法中的非活性轨道优化新算法. Science in China Series B-Chemistry (in Chinese) 2009, 39(11), 1424-1429.

1924. Roberta Bertani; Paolo Sgarbossa; Alfonso Venzo; Francesco Lelj; Mario Amati; Giuseppe Resnati; Tullio Pilati; Pierangelo Metrangolo; Giancarlo Terraneo, Halogen bonding in metal–organic–supramolecular networks. Coordination Chemistry Reviews 2009, 254(5-6), 677-695.

1925. Alessandro Cembran; Lingchun Song; Yirong Mo; Jiali Gao, Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. Journal of Chemical Theory and Computation 2009, 5(10), 2702-2716.

1926. Lixian Zhang; Fuming Ying; Wei Wu; Philippe C. Hiberty; Sason Shaik, Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types. Chemistry - A European Journal 2009, 15(12), 2979-2989.

1927. Lingchun Song; Jiali Gao, On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory. The Journal of Physical Chemistry A 2008, 112(50), 12925-12935.

1928. Lingchun Song; Jinshuai Song; Yirong Mo; Wei Wu, An efficient algorithm for energy gradients and orbital optimization in valence bond theory. Journal of Computational Chemistry 2008, 30(3), 399-406.

1929. Benoı̂t Braı̈da; Philippe C. Hiberty, Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle−Pimentel Model. The Journal of Physical Chemistry A 2008, 112(50), 13045-13052.

1930. Rosendo Valero; Lingchun Song; Jiali Gao; Donald G. Truhlar, Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation 2008, 5(1), 1-22.

1931. Peifeng Su; Wei Wu; Casey P. Kelly; Christopher J. Cramer; Donald G. Truhlar, VBSM: A Solvation Model Based on Valence Bond Theory. The Journal of Physical Chemistry A 2008, 112(50), 12761-12768.

1932. Mathieu Linares; Stéphane Humbel; Benoı̂t Braı̈da, The Nature of Resonance in Allyl Ions and Radical. The Journal of Physical Chemistry A 2008, 112(50), 13249-13255.

1933. Peifeng Su; Lingchun Song; Wei Wu; Sason Shaik; Philippe C. Hiberty, Heterolytic Bond Dissociation in Water: Why Is It So Easy for C4H9Cl But Not for C3H9SiCl?. The Journal of Physical Chemistry A 2008, 112(13), 2988-2997.

1934. Lingchun Song; Yirong Mo; Jiali Gao, An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. Journal of Chemical Theory and Computation 2008, 5(1), 174-185.

1935. Kazuhito Nakashima; Xin Zhang; Mingli Xiang; Yu‐Chun Lin; Menghai Lin; Yirong Mo, BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING. Journal of Theoretical and Computational Chemistry 2008, 07(04), 639-654.

1936. Junjing Gu; Yong-Hui Lin; Ben Ma; Wei Wu; Sason Shaik, Covalent Excited States of Polyenes C2nH2n+2 (n = 2−8) and Polyenyl Radicals C2n-1H2n+1 (n = 2−8): An Ab Initio Valence Bond Study. Journal of Chemical Theory and Computation 2008, 4(12), 2101-2107.

1937. Peifeng Su; Wei Wu; Sason Shaik; Philippe C. Hiberty, A Valence Bond Study of the Low‐Lying States of the NF Molecule. ChemPhysChem 2008, 9(10), 1442-1452.

1938. Jiabo Li; Brian J. Duke; Thomas M. Klapötke; Roy Mcweeny, SPIN DENSITY OF SPIN-FREE VALENCE BOND WAVE FUNCTIONS AND ITS IMPLEMENTATION IN VB2000. Journal of Theoretical and Computational Chemistry 2008, 07(04), 853-867.

1939. Dominik Domin; Benoı̂t Braı̈da; Will Lester, Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C−H Bond Dissociation of Acetylene. The Journal of Physical Chemistry A 2008, 112(38), 8964-8969.

1940. Zhenhua Chen; Jinshuai Song; Lingchun Song; Wei Wu, A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES. Journal of Theoretical and Computational Chemistry 2008, 07(04), 655-668.