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722. da Costa, L. M.; Ferreira, G. B.; Carneiro, J. W. d. M, DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg2+ cation: affinity and associated parameters. Journal of Molecular Modeling 2013, 19(6), 2669-2677.

723. Coulaud, E.; Malrieu, J.-P.; Guihery, N.; Ferre, N, Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations. Journal of Chemical Theory and Computation 2013, 9(8), 3429-3436.

724. Church, J.; Pezeshki, S.; Davis, C.; Lin, H, Charge Transfer and Polarization for Chloride Ions Bound in CIC Transport Proteins: Natural Bond Orbital and Energy Decomposition Analyses. Journal of Physical Chemistry B 2013, 117(50), 16029-16043.

725. Choi, C. H.; Re, S.; Rashid, M. H. O.; Li, H.; Feig, M.; Sugita, Y, Solvent Electronic Polarization Effects on Na+-Na+ and Cl--Cl- Pair Associations in Aqueous Solution. Journal of Physical Chemistry B 2013, 117(31), 9273-9279.

726. Beyhan, S. M.; Gotz, A. W.; Visscher, L, Bond energy decomposition analysis for subsystem density functional theory. Journal of Chemical Physics 2013, 138(9).

727. Azar, R. J.; Horn, P. R.; Sundstrom, E. J.; Head-Gordon, M, Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer. Journal of Chemical Physics 2013, 138(8).

728. Ying, F.; Su, P.; Chen, Z.; Shaik, S.; Wu, W, DFVB: A Density-Functional-Based Valence Bond Method. Journal of Chemical Theory and Computation 2012, 8(5), 1608-1615.

729. Ying, F.; Chang, X.; Su, P.; Wu, W, VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method. Journal of Physical Chemistry A 2012, 116(7), 1846-1853.

730. Wu, W.; Mo, Y, Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory". Journal of Computational Chemistry 2012, 33(8), 914-915.

731. van Lenthe, J. H.; Broer-Braam, H. B.; Rashid, Z, On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory". Journal of Computational Chemistry 2012, 33(8), 911-913.

732. Rawlings, R. E.; McKerlie, A. K.; Bates, D. J.; Mo, Y.; Karty, J. M, Origin of the S(N)2 Benzylic Effect: Contributions by pi Delocalization and Field/Inductive Effects. European Journal of Organic Chemistry 2012, 2012(30), 5991-6004.

733. Ramozzi, R.; Cheron, N.; Braida, B.; Hiberty, P. C.; Fleurat-Lessard, P, A valence bond view of isocyanides' electronic structure. New Journal of Chemistry 2012, 36(5), 1137-1140.

734. Jia, J.-F.; Wu, H.-S.; Mo, Y, The generalized block-localized wavefunction method: A case study on the conformational preference and C-O rotational barrier of formic acid. Journal of Chemical Physics 2012, 136(14).

735. Cembran, A.; Provorse, M. R.; Wang, C.; Wu, W.; Gao, J, The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H-center dot with X = O, NH, and CH2. Journal of Chemical Theory and Computation 2012, 8(11), 4347-4358.

736. Braida, B.; Lo, A.; Hiberty, P. C, Can Aromaticity Coexist with Diradical Character? An Ab Initio Valence Bond Study of S2N2 and Related 6p-Electron Four-Membered Rings E2N2 and E42+(E=S, Se, Te). Chemphyschem 2012, 13(3), 811-819.

737. Yokogawa, D, Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part. Journal of Chemical Physics 2012, 137(20).

738. Wu, J. I.; Fernandez, I.; Mo, Y.; Schleyer, P. v. R, Why Cyclooctatetraene Is Highly Stabilized: The Importance of "Two-Way" (Double) Hyperconjugation. Journal of Chemical Theory and Computation 2012, 8(4), 1280-1287.

739. Wang, L.; Zhang, Z.; Wang, Y.; Wu, Y.; Zhang, S, O center dot center dot center dot pi and O-H center dot center dot center dot pi interactions: the first disclosure of the nature of 1,3,4-oxadiazol center dot center dot center dot aromatic contacts. Crystengcomm 2012, 14(23), 7877-7881.

740. Vijay, D.; Sakurai, H.; Subramanian, V.; Sastry, G. N, Where to bind in buckybowls? The dilemma of a metal ion. Physical Chemistry Chemical Physics 2012, 14(9), 3057-3065.