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Journal of Chemical Theory and Computation|November 18, 2015
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient SchemeShaohong L Li, Donald G TruhlarJournal of Chemical Theory and Computation|November 18, 2015
Reformulation of the D3(Becke-Johnson) Dispersion Correction without Resorting to Higher than C₆ Dispersion CoefficientsHeiner Schröder, Anne Creon, Tobias SchwabeJournal of Chemical Theory and Computation|November 18, 2015
Can Single-Reference Coupled Cluster Theory Describe Static Correlation?Ireneusz W Bulik, Thomas M Henderson, Gustavo E ScuseriaJournal of Chemical Theory and Computation|November 18, 2015
Transferable Atomic Multipole Machine Learning Models for Small Organic MoleculesTristan Bereau, Denis Andrienko, O Anatole von LilienfeldJournal of Chemical Theory and Computation|November 18, 2015
Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with ExperimentShunzhou Wan, Bernhard Knapp, David W Wright, et al.Journal of Chemical Theory and Computation|November 18, 2015
Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li⁺/Li Electrochemistry at a Li/Solvent InterfaceNicolas Lespes, Jean-Sébastien FilholJournal of Chemical Theory and Computation|November 18, 2015
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with ExperimentJoão Henriques, Carolina Cragnell, Marie SkepöJournal of Chemical Theory and Computation|November 18, 2015
SAXS-Guided MetadynamicsDari Kimanius, Ingrid Pettersson, Gerd Schluckebier, et al.Journal of Chemical Theory and Computation|November 18, 2015
Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor-Liquid NucleationTroy D Loeffler, Aliasghar Sepehri, Bin ChenJournal of Chemical Theory and Computation|November 18, 2015
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion ModelA Otero-de-la-Roza, Erin R JohnsonPageof 1,139