741. Su, P.; Liu, H.; Wu, W, Free energy decomposition analysis of bonding and nonbonding interactions in solution. Journal of Chemical Physics 2012, 137(3).

742. Shen, T.; Huang, Z.; Guo, L.; Wang, H, An ab initio study on the insertion of radon atoms into hypohalous acids. Inorganica Chimica Acta 2012. 68-72.

743. Mikulski, D.; Molski, M, 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.

744. Kumar, S.; Pande, V.; Das, A, pi-Hydrogen Bonding Wins over Conventional Hydrogen Bonding Interaction: A Jet-Cooled Study of Indole center dot center dot center dot Furan Heterodimer. Journal of Physical Chemistry A 2012, 116(5), 1368-1374.

745. Kumar, S.; Mukherjee, A.; Das, A, Structure of Indole center dot center dot center dot Imidazole Heterodimer in a Supersonic Jet: A Gas Phase Study on the Interaction between the Aromatic Side Chains of Tryptophan and Histidine Residues in Proteins. Journal of Physical Chemistry A 2012, 116(47), 11573-11580.

746. Kumar, S.; Das, A, Mimicking trimeric interactions in the aromatic side chains of the proteins: A gas phase study of indole ... (pyrrole)(2) heterotrimer. Journal of Chemical Physics 2012, 136(17).

747. Kumar, S.; Das, A, Effect of acceptor heteroatoms on pi-hydrogen bonding interactions: A study of indole center dot center dot center dot thiophene heterodimer in a supersonic jet. Journal of Chemical Physics 2012, 137(9).

748. Kumar, R. M.; Baskar, P.; Balamurugan, K.; Das, S.; Subramanian, V, On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration. Journal of Physical Chemistry A 2012, 116(17), 4239-4247.

749. Huang, Z.; Guo, L.; Shen, T.; Ma, L.; Niu, X, Theoretical study of HKrOX (X = F, Cl, Br and I): structure, anharmonic vibrational spectroscopy, stability and bonding. Physical Chemistry Chemical Physics 2012, 14(22), 8083-8089.

750. Gordon, M. S.; Fedorov, D. G.; Pruitt, S. R.; Slipchenko, L. V, Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chemical Reviews 2012, 112(1), 632-672.

751. Gao, W.; Feng, H.; Xuan, X.; Chen, L, A theoretical study of N-H center dot center dot center dot pi H-bond interaction of pyrrole: from clusters to the liquid. Molecular Physics 2012, 110(18), 2151-2161.

752. Gao, W.; Feng, H.; Xuan, X.; Chen, L, The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. Journal of Molecular Modeling 2012, 18(10), 4577-4589.

753. Fedorov, D. G.; Kitaura, K, Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method. Journal of Physical Chemistry A 2012, 116(1), 704-719.

754. Esrafili, M. D.; Ahmadi, B, A theoretical investigation on the nature of Cl center dot center dot center dot N and Br center dot center dot center dot N halogen bonds in F-Ar-X center dot center dot center dot NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN). Computational and Theoretical Chemistry 2012. 77-82.

755. da Costa, L. M.; Amorim, R. M.; de Macedo Cruz, M. T.; Carneiro, J. W. d. M, Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis. Computational and Theoretical Chemistry 2012. 7-12.

756. Cobar, E. A.; Horn, P. R.; Bergman, R. G.; Head-Gordon, M, 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), 15328-15339.

757. Carrazana-Garcia, J. A.; Rodriguez-Otero, J.; Cabaleiro-Lago, E. M, A Computational Study of Anion-Modulated Cation-pi Interactions. Journal of Physical Chemistry B 2012, 116(20), 5860-5871.

758. Camaioni, D. M.; Ginovska-Pangovska, B.; Schenter, G. K.; Kathmann, S. M.; Autrey, T, Analysis of the Activation and Heterolytic Dissociation of H-2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl). Journal of Physical Chemistry A 2012, 116(26), 7228-7237.

759. Wu, W.; Su, P.; Shaik, S.; Hiberty, P. C, Classical Valence Bond Approach by Modern Methods. Chemical Reviews 2011, 111(11), 7557-7593.

760. Wodrich, M. D.; McKee, W. C.; Schleyer, P. v. R, On the Advantages of Hydrocarbon Radical Stabilization Energies Based on R-H Bond Dissociation Energies. Journal of Organic Chemistry 2011, 76(8), 2439-2447.