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Journal of Chemical Theory and Computation|November 20, 2015
AMBER-DYES: Characterization of Charge Fluctuations and Force Field Parameterization of Fluorescent Dyes for Molecular Dynamics SimulationsTimo Graen, Martin Hoefling, Helmut GrubmüllerJournal of Chemical Theory and Computation|November 20, 2015
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case StudyDavide Presti, Fréderic Labat, Alfonso Pedone, et al.Journal of Chemical Theory and Computation|November 20, 2015
Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron AffinitiesTiago F T Cerqueira, Micael J T Oliveira, Miguel A L MarquesJournal of Chemical Theory and Computation|November 20, 2015
Accelerating All-Atom MD Simulations of Lipids Using a Modified Virtual-Sites TechniqueBastien Loubet, Wojciech Kopec, Himanshu KhandeliaJournal of Chemical Theory and Computation|November 20, 2015
Reparameterized United Atom Model for Molecular Dynamics Simulations of Gel and Fluid Phosphatidylcholine BilayersRichard Tjörnhammar, Olle EdholmJournal of Chemical Theory and Computation|November 20, 2015
cluster: Searching for Unique Low Energy Minima of Structures Using a Novel Implementation of a Genetic AlgorithmRené P F Kanters, Kelling J DonaldJournal of Chemical Theory and Computation|November 20, 2015
Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case StudyMatti Hellström, Daniel Spångberg, Kersti Hermansson, et al.Journal of Chemical Theory and Computation|November 20, 2015
Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital OptimizationEmine Soydaş, Uğur BozkayaJournal of Chemical Theory and Computation|November 20, 2015
Bending Vibration-Governed Solvation Dynamics of an Excess Electron in Liquid Acetonitrile Revealed by Ab Initio Molecular Dynamics SimulationJinxiang Liu, Robert I Cukier, Yuxiang BuJournal of Chemical Theory and Computation|November 20, 2015
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground StatesPatrick Bultinck, Carlos Cardenas, Patricio Fuentealba, et al.Pageof 1,126