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Journal of Chemical Theory and Computation|November 21, 2015
Strong Spin-Orbit Coupling Facilitates C-H Activation in the Reactions of Os(+) with CH3F: Theoretical InvestigationsJoonghan Kim, Kiryong Hong, Hyun Kook Kim, et al.Journal of Chemical Theory and Computation|November 21, 2015
Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated PolymersIffat H Nayyar, Enrique R Batista, Sergei Tretiak, et al.Journal of Chemical Theory and Computation|November 21, 2015
Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band MethodToshifumi Mori, Todd J MartínezJournal of Chemical Theory and Computation|November 21, 2015
Calculation of Molecular Entropies Using Temperature IntegrationKim SharpJournal of Chemical Theory and Computation|November 21, 2015
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 InhibitorsLingle Wang, Yuqing Deng, Jennifer L Knight, et al.Journal of Chemical Theory and Computation|November 22, 2015
Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered EnsembleMichael Deighan, Massimiliano Bonomi, Jim PfaendtnerJournal of Chemical Theory and Computation|November 22, 2015
A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density ApproximationGiovanni Scalmani, Michael J FrischJournal of Chemical Theory and Computation|November 22, 2015
EMMA: A Software Package for Markov Model Building and AnalysisMartin Senne, Benjamin Trendelkamp-Schroer, Antonia S J S Mey, et al.Journal of Chemical Theory and Computation|November 22, 2015
How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?Manolo C Per, Kelly A Walker, Salvy P RussoJournal of Chemical Theory and Computation|November 22, 2015
van der Waals Interaction Energies of Small Fragments of P, As, Sb, S, Se, and Te: Comparison of Complete Basis Set Limit CCSD(T) and DFT with Approximate DispersionJán Brndiar, Ivan ŠtichPageof 1,135