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132. Cembran, A.; Wang, C.; Wu, W.; Gao, J., Distinction between Proton-Coupled Electron Transfer and Hydrogen Atom Transfer from Constrained Density Function Theory: The Case of the Hydrogen Atom Exchange in the Isoelectronic Systems of with X = O, NH, and CH2, J. Chem. Theor. Comput., 2012, 8, 4347-4358.
131. Su, P.; Liu, H.; Wu, W., Free Energy Decomposition Analysis of Bonding and Nonbonding Interactions in Solution, J. Chem. Phys. 2012, 137, 034111.
130. Su P.; Wu, W., Ab Initio Non-orthogonal Valence Bond Methods, Progress in Chemistry,2012, 24, 1001-1007.
129. Mo, Y.; Song, L.; Lin, Y.; Liu, M.; Cao, Z.; Wu, W., Block-Lpcalized Wave function (BLW) Based Two-State Model for Charge Transfers Between Phenyl rings, J. Chem. Theor. Comput. 2012, 8, 800-805.
128. Wu, W., Mo, Y., Reply to Comment on the Paper “An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory”, J. Comput. Chem. 2012, 33, 914-915.
127. Ying, F.; Chang, X.; Su, P.; Wu, W., VB-EFP: A Valence Bond Approach that Incorporates Effective Fragment Potential Method, J. Phys. Chem., A, 2012, 116, 1846-1853.
126. Ying, F.; Su, P.; Chen, Z.; Shaik, S.; Wu, W., DFVB: A Density Functional Based Valence Bond Method, J. Chem. Theor. Comput., 2012, 8, 1608-1615.
125. Shaik, S.; Danavich, D.; Wu, W.; Su, P.; Rzepa, H.; Hiberty, P.C., Is or Isn’t There Quadruple Bonding in C2 and Analogous 8-Valence Electron Species? Nature Chem. 2012, 4, 195-200.