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Journal of Chemical Theory and Computation|October 30, 2016
Hierarchical Time-Lagged Independent Component Analysis: Computing Slow Modes and Reaction Coordinates for Large Molecular SystemsGuillermo Pérez-Hernández, Frank NoéJournal of Chemical Theory and Computation|October 8, 2016
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale SimulationsAmber Jain, Ethan Alguire, Joseph E SubotnikJournal of Chemical Theory and Computation|October 11, 2016
Protein Dynamics and Contact Topology Reveal Protein-DNA Binding OrientationAravind Chandrasekaran, Justin Chan, Carmay Lim, et al.Journal of Chemical Theory and Computation|October 30, 2016
Prediction of pKa Using DFT: the Nicotianamine Polyacid ExampleAude Giard, Jean-Sébastien Filhol, Franck Jolibois, et al.Journal of Chemical Theory and Computation|October 30, 2016
Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald MethodHan Wang, Xingyu Gao, Jun FangJournal of Chemical Theory and Computation|October 30, 2016
Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna-Matthews-Olson ComplexChang Woo Kim, Young Min RheeJournal of Chemical Theory and Computation|December 14, 2016
Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global OptimizationHuanchen Zhai, Anastassia N AlexandrovaJournal of Chemical Theory and Computation|December 14, 2016
Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-MaltoseMateusz Marianski, Adriana Supady, Teresa Ingram, et al.Journal of Chemical Theory and Computation|December 14, 2016
GPU-Accelerated Exploration of Biomolecular Energy LandscapesRosemary G Mantell, Catherine E Pitt, David J WalesJournal of Chemical Theory and Computation|December 14, 2016
A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion CalculationsTim Gould, Sébastien Lebègue, János G Ángyán, et al.Pageof 1,126