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Journal of Chemical Theory and Computation|November 21, 2015
Reaction Path Optimization without NEB Springs or Interpolation AlgorithmsP PlessowJournal of Chemical Theory and Computation|November 21, 2015
Convergence of Sampling Kirkwood-Buff Integrals of Aqueous Solutions with Molecular Dynamics SimulationsPritam Ganguly, Nico F A van der VegtJournal of Chemical Theory and Computation|November 21, 2015
Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional PotentialJingjing Zheng, Donald G TruhlarJournal of Chemical Theory and Computation|November 21, 2015
The Performance of Density Functionals for Sulfate-Water ClustersNarbe Mardirossian, Daniel S Lambrecht, Laura McCaslin, et al.Journal of Chemical Theory and Computation|November 21, 2015
Conical Intersection Optimization Based on a Double Newton-Raphson Algorithm Using Composed StepsSergi Ruiz-Barragan, Michael A Robb, Lluís BlancafortJournal of Chemical Theory and Computation|November 21, 2015
Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond (31)P-(1)H NMR Indirect Spin-Spin Coupling ConstantsBimal Pudasaini, Benjamin G JaneskoJournal of Chemical Theory and Computation|November 21, 2015
Toward Fully in Silico Melting Point Prediction Using Molecular SimulationsYong Zhang, Edward J MaginnJournal of Chemical Theory and Computation|November 21, 2015
Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the FrictionAna C F Mendonça, Agílio A H Pádua, Patrice MalfreytJournal of Chemical Theory and Computation|November 21, 2015
Atomistic Simulations of Wimley-White Pentapeptides: Sampling of Structure and Dynamics in SolutionGurpreet Singh, D Peter TielemanJournal of Chemical Theory and Computation|November 21, 2015
Prediction of Hydrodynamic and Other Solution Properties of Partially Disordered Proteins with a Simple, Coarse-Grained ModelD Amorós, A Ortega, J García de la TorrePageof 1,135