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Journal of Chemical Theory and Computation|June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster TheoryGiovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.Journal of Chemical Theory and Computation|June 6, 2018
Electrostatic Polarization Energies of Charge Carriers in Organic Molecular Crystals: A Comparative Study with Explicit State-Specific Atomic Polarizability Based AMOEBA Force Field and Implicit Solvent MethodTao Xu, Wenliang Wang, Shiwei YinJournal of Chemical Theory and Computation|June 29, 2018
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte CarloMonika Dash, Saverio Moroni, Anthony Scemama, et al.Journal of Chemical Theory and Computation|July 3, 2018
Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark ApplicationsPéter R Nagy, Gyula Samu, Mihály KállayJournal of Chemical Theory and Computation|July 3, 2018
Activation Dynamics of the Neurotensin G Protein-Coupled Receptor 1Xiaojing Cong, Sébastien Fiorucci, Jérôme GolebiowskiJournal of Chemical Theory and Computation|July 3, 2018
Predicting Pathways between Distant Configurations for BiomoleculesKonstantin Röder, David J WalesJournal of Chemical Theory and Computation|August 20, 2016
Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in ProteinsErnest Awoonor-Williams, Christopher N RowleyJournal of Chemical Theory and Computation|September 23, 2016
Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High ScalabilityJohannes M Dieterich, Bernd HartkeJournal of Chemical Theory and Computation|September 1, 2016
Extension of the Universal Force Field for Metal-Organic FrameworksDamien E Coupry, Matthew A Addicoat, Thomas HeineJournal of Chemical Theory and Computation|May 11, 2017
Franck-Condon Models for Simulating the Band Shape of Electronic Absorption SpectraShaohong L Li, Donald G TruhlarPageof 1,126