1821. Stephan N. Steinmann; Cyril Piemontesi; Aurore Delachat; Clémence Corminbœuf, Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?. Journal of Chemical Theory and Computation 2012, 8(5), 1629-1640.

1822. Jorge A. Carrazana‐García; Jesús Rodríguez‐Otero; Enrique M. Cabaleiro‐Lago, A Computational Study of Anion-Modulated Cation−π Interactions. The Journal of Physical Chemistry B 2012, 116(20), 5860-5871.

1823. Tingting Shen; Zhengguo Huang; Lingfei Guo; Hongke Wang, An ab initio study on the insertion of radon atoms into hypohalous acids. Inorganica Chimica Acta 2012. 68-72.

1824. Li Wang; Zhenfeng Zhang; Yi‐Bo Wang; Yan‐Bo Wu; Shengyong Zhang, O⋯π and O–H⋯π interactions: the first disclosure of the nature of 1,3,4-oxadiazol⋯aromatic contacts. CrystEngComm 2012, 14(23), 7877-7877.

1825. Hossein A. Dabbagh; Mehdi Zamani; Sara Fakhraee, The nature of resonance and hyperconjugation for cyclic β-silyl substituted carbocations: NBO, NRT, EDA, and NMR studies. Research on Chemical Intermediates 2012, 39(5), 2011-2033.

1826. Changwei Wang; Zhenhua Chen; Wei Wu; Yirong Mo, How the Generalized Anomeric Effect Influences the Conformational Preference. Chemistry - A European Journal 2012, 19(4), 1436-1444.

1827. Fuming Ying; Peifeng Su; Zhenhua Chen; Sason Shaik; Wei Wu, DFVB: A Density-Functional-Based Valence Bond Method. Journal of Chemical Theory and Computation 2012, 8(5), 1608-1615.

1828. 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, 116(17), 4239-4247.

1829. Leonardo Moreira da Costa; Rosana Marques Amorim; Maurício Tavares de Macedo Cruz; José Walkimar de M. Carneiro, Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis. Computational and Theoretical Chemistry 2012. 7-12.

1830. Erika A. Cobar; Paul R. Horn; Robert G. Bergman; Martin Head‐Gordon, Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. Physical Chemistry Chemical Physics 2012, 14(44), 15328-15328.

1831. Fuming Ying; Xin Chang; Peifeng Su; Wei Wu, VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method. The Journal of Physical Chemistry A 2012, 116(7), 1846-1853.

1832. Jinshuai Song; Zhenhua Chen; Sason Shaik; Wei Wu, An efficient algorithm for complete active space valence bond self‐consistent field calculation. Journal of Computational Chemistry 2012, 34(1), 38-48.

1833. Alessandro Cembran; Makenzie R. Provorse; Changwei Wang; Wei Wu; Jiali Gao, The Third Dimension of a More O’Ferrall–Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H• with X = O, NH, and CH2. Journal of Chemical Theory and Computation 2012, 8(11), 4347-4358.

1834. Jian-Feng Jia; Hai-Shun Wu; Yirong Mo, The generalized block-localized wavefunction method: A case study on the conformational preference and C–O rotational barrier of formic acid. The Journal of Chemical Physics 2012, 136(14).

1835. Peifeng Su; Wei Wu, Ab initio nonorthogonal valence bond methods. Wiley Interdisciplinary Reviews Computational Molecular Science 2012, 3(1), 56-68.

1836. Robert E. Rawlings; Adam K. McKerlie; Daniel J. Bates; Yirong Mo; Joel M. Karty, Origin of the SN2 Benzylic Effect: Contributions by π Delocalization and Field/Inductive Effects. European Journal of Organic Chemistry 2012, 2012(30), 5991-6004.

1837. Darío J. R. Duarte; Gladis L. Sosa; Nélida M. Peruchena, Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis. Journal of Molecular Modeling 2012, 19(5), 2035-2041.

1838. Yirong Mo; Lingchun Song; Yu‐Chun Lin; Minghong Liu; Zexing Cao; Wei Wu, Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings. Journal of Chemical Theory and Computation 2012, 8(3), 800-805.

1839. Damian Mikulski; Marcin Molski, Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers. Journal of Molecular Modeling 2012, 18(7), 3255-3266.

1840. Mehdi D. Esrafili; Babak Ahmadi, A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN). Computational and Theoretical Chemistry 2012. 77-82.