681. Xu, J.; Xu, L.; Xu, M.-b.; Zhao, L.; Wu, X.-m.; Wen, S.-c.; Liu, W.-h, Theoretical analyses of the host-guest interaction within chlorine hydrate. International Journal of Quantum Chemistry 2013, 113(19), 2228-2233.

682. Wolf, L. M.; Denmark, S. E, A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation. Journal of the American Chemical Society 2013, 135(12), 4743-4756.

683. Thellamurege, N.; Hirao, H, Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis. Molecules 2013, 18(6), 6782-6791.

684. Solimannejad, M.; Rezaei, Z.; Esrafili, M. D, Competition and interplay between the lithium bonding and hydrogen bonding: R3C center dot center dot center dot HY center dot center dot center dot LiY and R3C center dot center dot center dot LiY center dot center dot center dot HY triads as a working model (R=H, CH3; Y=CN, NC). Journal of Molecular Modeling 2013, 19(11), 5031-5035.

685. Solimannejad, M.; Rabbani, M.; Esrafili, M. D, Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study. Computational and Theoretical Chemistry 2013. 78-84.

686. Solimannejad, M.; Ghafari, S.; Esrafili, M. D, Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC. Chemical Physics Letters 2013. 6-10.

687. Semrouni, D.; Isley, W. C, III; Clavaguera, C.; Dognon, J.-P.; Cramer, C. J.; Gagliardi, L., Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+. Journal of Chemical Theory and Computation 2013, 9(7), 3062-3071.

688. Schalk, O.; Liang, Y.; Unterreiner, A.-N, On Ligand Binding Energies in Porphyrinic Systems. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2013, 227(1), 35-47.

689. Penfold, T. J.; Tavernelli, I.; Doemer, M.; Abela, R.; Rothlisberger, U.; Chergui, M, Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation. Chemical Physics 2013. 25-30.

690. Pan, S.; Jalife, S.; Romero, J.; Reyes, A.; Merino, G.; Chattaraj, P. K, Attractive Xe-Li interaction in Li-decorated clusters. Computational and Theoretical Chemistry 2013. 62-69.

691. Pan, S.; Contreras, M.; Romero, J.; Reyes, A.; Chattaraj, P. K.; Merino, G, C5Li7+ and O2Li5+ as Noble-Gas-Trapping Agents. Chemistry-a European Journal 2013, 19(7), 2322-2329.

692. Niu, X.; Huang, Z.; Ma, L.; Shen, T.; Guo, L, Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes. Journal of Chemical Sciences 2013, 125(4), 949-958.

693. Mondal, D.; Li, S. Y.; Bellucci, L.; Laino, T.; Tafi, A.; Guccione, S.; Lepore, S. D, Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium(IV) Tetrachloride: Evidence for a Front Side Attack Mechanism. Journal of Organic Chemistry 2013, 78(5), 2118-2127.

694. Moncada, F.; Uribe, L. S.; Romero, J.; Reyes, A, Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters. International Journal of Quantum Chemistry 2013, 113(10), 1556-1561.

695. Mohajeri, A.; Baresh, I.; Alipour, M, Prediction and characterization of halogen-hydride interaction in CunHn center dot center dot center dot ClC(2)Z and CunH center dot center dot center dot ClC(2)Z complexes (n=2-5; Z = H, F, CH3). Structural Chemistry 2013, 24(1), 339-348.

696. Majumder, M.; Mishra, B. K.; Sathyamurthy, N, CH center dot center dot center dot pi and pi center dot center dot center dot pi interaction in benzene-acetylene clusters. Chemical Physics Letters 2013. 59-65.

697. Mahadevi, A. S.; Sastry, G. N, Cation-pi Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science. Chemical Reviews 2013, 113(3), 2100-2138.

698. Ma, L.; Huang, Z.; Niu, X.; Shen, T.; Guo, L, A theoretical study on the hydrogen bonding interactions in HXeCCH center dot center dot center dot Y (Y = H2O and HF) complexes. Computational and Theoretical Chemistry 2013. 14-21.

699. Kumar, S.; Das, A, Observation of exclusively pi-stacked heterodimer of indole and hexafluorobenzene in the gas phase. Journal of Chemical Physics 2013, 139(10).

700. Knizia, G, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation 2013, 9(11), 4834-4843.