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Peifeng Su; Wei Wu, Ab initio nonorthogonal valence bond methods.
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Daisuke Yokogawa*, Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part.
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Wei Gao; Huajie Feng; Xiaopeng Xuan; Liuping Chen, A theoretical study of N–H ··· π H-bond interaction of pyrrole: from clusters to the liquid.
Molecular Physics 2012,
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Yirong Mo*, Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength?.
The Journal of Physical Chemistry A 2012,
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Spencer R. Pruitt*, Speed and accuracy: Having your cake and eating it too.
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Mahesh Kumar Ravva; Prathab Baskar; Kanagasabai Balamurugan; Sumitesh Das; V. Subramanian, On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration.
The Journal of Physical Chemistry A 2012,
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Wei Wu; Peifeng Su; Sason Shaik; Philippe C. Hiberty, Classical Valence Bond Approach by Modern Methods.
Chemical Reviews 2011,
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Yu Lan; Steven E. Wheeler; K. N. Houk, Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study.
Journal of Chemical Theory and Computation 2011,
7(7),
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Stephan N. Steinmann; Clémence Corminbœuf; Wei Wu; Yirong Mo, Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods.
The Journal of Physical Chemistry A 2011,
115(21),
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Mark S. Gordon; Dmitri G. Fedorov; Spencer R. Pruitt; Lyudmila V. Slipchenko, Fragmentation Methods: A Route to Accurate Calculations on Large Systems.
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Yasuhiro Ikabata; Yutaka Imamura; Hiromi Nakai, Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study.
The Journal of Physical Chemistry A 2011,
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Changwei Wang; Fuming Ying; Wei Wu; Yirong Mo, Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule?.
Journal of the American Chemical Society 2011,
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Nicole Lühmann; Hajime Hirao; Sason Shaik; Thomas Müller, Disilylfluoronium Ions—Synthesis, Structure, and Bonding.
Organometallics 2011,
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Adam J. Fleisher; Justin W. Young; David W. Pratt; Alessandro Cembran; Jiali Gao, Flickering dipoles in the gas phase: Structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states.
The Journal of Chemical Physics 2011,
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Yirong Mo; Peng Bao; Jiali Gao, Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.
Physical Chemistry Chemical Physics 2011,
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Sumit Kumar; Partha Biswas; Indu Kaul; Aloke Das, Competition between Hydrogen Bonding and Dispersion Interactions in the Indole···Pyridine Dimer and (Indole)2···Pyridine Trimer Studied in a Supersonic Jet.
The Journal of Physical Chemistry A 2011,
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Eloy Ramos‐Cordoba; Daniel S. Lambrecht; Martin Head‐Gordon, Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations.
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Mélodie Hadzic; Benoı̂t Braı̈da; François Volatron, Wheland Intermediates: An ab Initio Valence Bond Study.
Organic Letters 2011,
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Peng Zhang; Luke Fiedler; Hannah R. Leverentz; Donald G. Truhlar; Jiali Gao, Polarized Molecular Orbital Model Chemistry. 2. The PMO Method.
Journal of Chemical Theory and Computation 2011,
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Bo Jing; Qingzhong Li; Baoan Gong; Zhen-Bo Liu; Wen‐Zuo Li; Jianbo Cheng; Jiazhong Sun, The prominent enhancing effect and mechanism of the methyl group in the X···Y (X=O, S, H3CO, H3CS, (H3C)2O, (H3C)2S; Y=HCN, HNC) hydrogen-bonded complex.
Molecular Physics 2011,
109(6),
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