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1722. Zhenhua Chen; Fuming Ying; Xun Chen; Jinshuai Song; Peifeng Su; Lingchun Song; Yirong Mo; Qianer Zhang; Wei Wu, XMVB 2.0: A new version of Xiamen valence bond program. International Journal of Quantum Chemistry 2014, 115(11), 731-737.

1723. Hajime Hirao; Nandun M. Thellamurege; Xi Zhang, Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in Chemistry 2014.

1724. David Danovich; Philippe C. Hiberty; Wei Wu; Henry S. Rzepa; Sason Shaik, The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum. Chemistry - A European Journal 2014, 20(21), 6220-6232.

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1726. E Coulaud; Jean‐Paul Malrieu; Nathalie Guihéry; Nicolas Ferré, 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.

1727. Angappan Mano Priya; Senthilkumar Lakshmipathi; P. Kolandaivel, Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study. Structural Chemistry 2013, 25(1), 139-157.

1728. Б. Ф. Щеголев; Michael L. McKee; А. В. Журавлев; Е. В. Савватеева-Попова, Analysis of intermolecular interaction energy inputs in benzene-imidazole and imidazole-imidazole systems in parallel displaced and T-configuration. BIOPHYSICS 2013, 58(3), 355-360.

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1730. Mario Piris; Jon M. Matxain; Xabier López; Jesús M. Ugalde, The one-electron picture in the Piris natural orbital functional 5 (PNOF5). Highlights in theoretical chemistry 2013. 5-15.

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1732. Mohammad Solimannejad; Zahra Rezaei; Mehdi D. Esrafili, Interplay and competition between the lithium bonding and halogen bonding: R3C···XCN···LiCN and R3C···LiCN···XCN as a working model (R = H, CH3; X = Cl, Br). Molecular Physics 2013, 112(13), 1783-1788.

1733. Melina A. Mondelli; Angélica E. Graminha; Rodrigo S. Corrêa; Monize M. da Silva; Andréa P. Carnizello; Gustavo Von Poelhsitz; Javier Ellena; Victor M. Deflon; Giovanni F. Caramori; Marı́a H. Torre; Denise Crispim Tavares; Alzir A. Batista, Ruthenium(II)/4,6-dimethyl-2-mercaptopyrimidine complexes: Synthesis, characterization, X-ray structures and in vitro cytotoxicity activities on cancer cell lines. Polyhedron 2013. 312-318.

1734. Xiqian Niu; Zhengguo Huang; Lingling Ma; Tingting Shen; Lingfei Guo, 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.

1735. Sumit Kumar; Aloke Das, Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase. The Journal of Chemical Physics 2013, 139(10).

1736. David Danovich; Sason Shaik; Frank Neese; Jorge Echeverría; Gabriel Aullón; Santiago Álvarez, Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9(4), 1977-1991.

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1738. Masaki Okoshi; Yuki Yamada; Atsuo Yamada; Hiromi Nakai, Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents. Journal of The Electrochemical Society 2013, 160(11), A2160-A2165.

1739. Shane M. Parker; Tamar Seideman; Mark A. Ratner; Toru Shiozaki, Communication: Active-space decomposition for molecular dimers. The Journal of Chemical Physics 2013, 139(2).

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