PUBLICATIONS

2010-2019
2009
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1991-1999
117. Chen, X.; Cheng, Q.; Song, J.; Chi, X.; Wu, W., Using Automatic Differentiation in the Optimization of Xiamen Software, Journal on Numerical Methods and Computer Applications, 2009, 30, 21-29. (In Chinese)
116. Chen, Z.; Zhang, Q.; Wu, W., A New Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory, Science in China B, (Chinese Edition), 2009, 39, 1424-1429;(English Edition), 2009, 52, 1879-1884.
115. Shaik, S.; Chen, Z.; Wu, W.; Stanger, A.; Danovich, D.; Hiberty, P. C., An Excursion From Normal to Inverted C-C Bonds Shows A Clear Demarcation between Covalent and Charge-Shift C-C Bonds, ChemPhysChem,2009, 10, 2658-2669.
114. Gao, S.; Wu, W.; Mo, Y., The B-H???H-P Dihydrogen Bonding in Ion-Pair Complexes [(CF3)3BH-][HPH3-n(Me)n+] (n=0-3) and Its Implication in H2 Elimination and Activation Reactions, J. Phys. Chem. A, 2009, 113, 8108-8117.
113. Chen, Z.; Song, J.; Shaik, S.; Hiberty, P. C.; Wu, W., Valence Bond Perturbation Theory. A Valence Bond Method that Incorporates Perturbation Theory. J. Phys. Chem. A, 2009, 113, 11560-11569.
112. Wu, W.; Ma, B.; Wu, J.; Schleyer, P. von R.; Mo, Y., Is Cyclopropane Really the σ-Aromatic Paradigm? Chem. Euro. J. 2009, 15, 9730-9736.
111. Shaik, S.; Danovich, D.; Wu, W.; Hiberty, P. C., New Concepts in Chemical Bonding: Charge-Shift Bonding and Its Manifestation in Chemistry, Nature Chem. 2009, 1, 443-449.
110. Zhang, X.; Song, L.; Wu, R.; Lin, Y.; Lin M.; Cao, Z.; Wu, W.; Mo, Y., Molecular Dynamics Simulations of the Detoxification of Paraoxon Catalyzed by Phosphotriesterase (PTE), J. Comput. Chem. 2009, 30, 2388-2401.
109. Li, C.; Wu, W.; Cho, K. B.; Shaik, S., Amine Oxidation by Cytochrome P450 ? KIE as a Spin-State Reactivity Probe. Chem. Euro. J. 2009, 15, 8492-8503.
108. Zhang, L.; Ying, F.; Wu, W.; Hiberty, P. C.; Shaik, S., Topology of Electron Charge Density. A Prospect from Valence Bond Theory. Chem. Euro. J. 2009, 15, 2979-2989.
107. Qi, J. Liang, H.; Chen, M.; Wu, W.; Au, C., Density functional theory study of CnF3? (n = 1?9) clusters, Int. J. Mass Spectr., 2009, 282, 56-63.
106. Wu, W.; Gu, J.; Song, J.; Shaik, S.; Hiberty, P. C., The “Inverted“ Bond in [1.1.1]Propellane is a Charge-Shift Bond. Angew. Chem. Int. Ed. 2009, 48, 1407-1410.
105. Song, L.; Song, J.; Mo, Y.; Wu, W., An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory. J. Comput. Chem. 2009, 30, 399-406.