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Journal of Chemical Theory and Computation|December 4, 2015
Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular PotentialsElaheh K Goharshadi, Mohsen AbbaspourJournal of Chemical Theory and Computation|December 4, 2015
Theoretical Study on the Structure and the Frequency of Isomers of the Naphthalene DimerMorihisa Saeki, Hiroshi Akagi, Masaaki FujiiJournal of Chemical Theory and Computation|December 4, 2015
Comparison of Semiempirical ZILSH and DFT Calculations of Exchange Constants in the Single Molecule Magnet [Fe8O2(OH)12(tacn)6](8.)Ted A O'Brien, Brian J O'CallaghanJournal of Chemical Theory and Computation|December 4, 2015
Lone-Pair Orientation Effect of an α-Oxygen Atom on (1)JCC NMR Spin-Spin Coupling Constants in o-Substituted Phenols. Experimental and DFT StudyOscar E Taurian, Rubén H Contreras, Dora G De Kowalewski, et al.Journal of Chemical Theory and Computation|December 4, 2015
Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium ComplexDimitrios A Pantazis, John E McGrady, Feliu Maseras, et al.Journal of Chemical Theory and Computation|December 4, 2015
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical CalculationsYan Zhang, Hai Lin, Donald G TruhlarJournal of Chemical Theory and Computation|December 4, 2015
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio DataT Verstraelen, D Van Neck, P W Ayers, et al.Journal of Chemical Theory and Computation|December 4, 2015
Solid-Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation StudyJun Wang, Yuk Wai Tang, X C ZengJournal of Chemical Theory and Computation|December 4, 2015
Atomic Charge Calculation of Metallobiomolecules in Terms of the ABEEM MethodZhong-Zhi Yang, Bao-Qiu CuiJournal of Chemical Theory and Computation|December 4, 2015
Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2Junchao Xia, Ryan P Daly, Feng-Chuan Chuang, et al.Pageof 1,126