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Journal of Chemical Theory and Computation|December 1, 2015
On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2FA Avramopoulos, L Serrano-Andrés, J Li, et al.Journal of Chemical Theory and Computation|December 1, 2015
PACE Force Field for Protein Simulations. 1. Full Parameterization of Version 1 and VerificationWei Han, Cheuk-Kin Wan, Fan Jiang, et al.Journal of Chemical Theory and Computation|December 1, 2015
Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain IntactPetra Florová, Petr Sklenovský, Pavel Banáš, et al.Journal of Chemical Theory and Computation|December 1, 2015
Simulation of Coarse-Grained Protein-Protein Interactions with Graphics Processing UnitsIan Tunbridge, Robert B Best, James Gain, et al.Journal of Chemical Theory and Computation|December 1, 2015
Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to ExperimentMarco Caricato, Gary W Trucks, Michael J Frisch, et al.Journal of Chemical Theory and Computation|December 1, 2015
An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix ApproachLoriano Storchi, Leonardo Belpassi, Francesco Tarantelli, et al.Journal of Chemical Theory and Computation|December 1, 2015
Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion ReactionsGrigory A Shamov, Peter H M Budzelaar, Georg SchreckenbachJournal of Chemical Theory and Computation|December 1, 2015
Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper PhthalocyanineYan Zhao, Hou T Ng, Eric Hanson, et al.Journal of Chemical Theory and Computation|December 2, 2015
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale SimulationsAndreas Heyden, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry BreakingAnastassia Sorkin, Mark A Iron, Donald G TruhlarPageof 1,126