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Journal of Chemical Theory and Computation|November 27, 2015
Lipid Models for United-Atom Molecular Dynamics Simulations of ProteinsAndreas KukolJournal of Chemical Theory and Computation|December 8, 2015
Neural Network Models of Potential Energy Surfaces: Prototypical ExamplesJames B Witkoskie, Douglas J DorenJournal of Chemical Theory and Computation|December 8, 2015
New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing MoleculesNathan E Schultz, Donald G TruhlarJournal of Chemical Theory and Computation|December 8, 2015
Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic MoleculesYu Takano, K N HoukJournal of Chemical Theory and Computation|December 8, 2015
An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π ContributionsJuan C Santos, Juan Andres, Arie Aizman, et al.Journal of Chemical Theory and Computation|December 8, 2015
A Simple Mathematical Model for the Cooperative and Competitive Substituent Effects Found in the Cope Rearrangements of Phenyl-Substituted 1,5-HexadienesDavid A Hrovat, Weston Thatcher BordenJournal of Chemical Theory and Computation|December 8, 2015
Normal-Mode Analysis of Circular DNA at the Base-Pair Level. 1. Comparison of Computed Motions with the Predicted Behavior of an Ideal Elastic RodAtsushi Matsumoto, Irwin Tobias, Wilma K OlsonJournal of Chemical Theory and Computation|December 8, 2015
Computational (59)Co NMR Spectroscopy: Beyond Static MoleculesSonja Grigoleit, Michael BühlJournal of Chemical Theory and Computation|December 8, 2015
Direct Dynamics Studies on the Hydrogen Abstraction Reactions of an F Atom with CH3X (X = F, Cl, and Br)Li Wang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Chemical Theory and Computation|December 8, 2015
Hierarchical Numerical Solution of Smoluchowski Equations with Rough PotentialsPolina Banushkina, Markus MeuwlyPageof 1,139