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Journal of Chemical Theory and Computation|November 26, 2015
Versatile Object-Oriented Toolkit for Coarse-Graining ApplicationsVictor Rühle, Christoph Junghans, Alexander Lukyanov, et al.Journal of Chemical Theory and Computation|November 26, 2015
Flow-Dependent Unfolding and Refolding of an RNA by Nonequilibrium Umbrella SamplingAlex Dickson, Mark Maienschein-Cline, Allison Tovo-Dwyer, et al.Journal of Chemical Theory and Computation|November 26, 2015
The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water ClustersBerhane Temelso, George C ShieldsJournal of Chemical Theory and Computation|November 26, 2015
First Step in the Reaction of Zerovalent Iron with WaterFrantišek Karlický, Michal OtyepkaJournal of Chemical Theory and Computation|November 26, 2015
Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics SimulationAndrew S Paluch, David L Mobley, Edward J MaginnJournal of Chemical Theory and Computation|November 26, 2015
Water Defect and Pore Formation in Atomistic and Coarse-Grained Lipid Membranes: Pushing the Limits of Coarse GrainingW F Drew Bennett, D Peter TielemanJournal of Chemical Theory and Computation|November 26, 2015
Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the LanthanidesRebekka Gulde, Patrik Pollak, Florian WeigendJournal of Chemical Theory and Computation|November 26, 2015
How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?Sijie Luo, Donald G TruhlarJournal of Chemical Theory and Computation|November 26, 2015
A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic SystemsNicolas Suaud, Renaud Ruamps, Nathalie Guihéry, et al.Journal of Chemical Theory and Computation|November 26, 2015
New Multithreaded Hybrid CPU/GPU Approach to Hartree-FockAndrey Asadchev, Mark S GordonPageof 1,139