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Journal of Chemical Theory and Computation|June 17, 2020
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 SpeciesAnders Brakestad, Stig Rune Jensen, Peter Wind, et al.Journal of Chemical Theory and Computation|May 14, 2020
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched PotentialsVaruni Dantanarayana, Tahereh Nematiaram, Daniel Vong, et al.Journal of Chemical Theory and Computation|September 14, 2021
Does Explicit Polarizability Improve Simulations of Phase Behavior of Ionic Liquids?Martin Klajmon, Ctirad ČervinkaJournal of Chemical Theory and Computation|September 15, 2021
Relative Affinities of Protein-Cholesterol Interactions from Equilibrium Molecular Dynamics SimulationsT Bertie Ansell, Luke Curran, Michael R Horrell, et al.Journal of Chemical Theory and Computation|August 27, 2021
Time-Lagged Independent Component Analysis of Random Walks and Protein DynamicsSteffen Schultze, Helmut GrubmüllerJournal of Chemical Theory and Computation|October 23, 2019
Exploring Conformational Transitions and Free-Energy Profiles of Proton-Coupled Oligopeptide TransportersMariana R B Batista, Anthony Watts, Antonio José Costa-FilhoJournal of Chemical Theory and Computation|August 17, 2016
Estimation of Relative Protein-RNA Binding Strengths from Fluctuations in the Bound StateZhaleh Ghaemi, Irisbel Guzman, Jung-Un Julia Baek, et al.Journal of Chemical Theory and Computation|October 23, 2019
Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange MethodPál D Mezei, Adrienn Ruzsinszky, Mihály KállayJournal of Chemical Theory and Computation|August 19, 2016
Polarizable Embedding Density Matrix Renormalization GroupErik D Hedegård, Markus ReiherJournal of Chemical Theory and Computation|August 18, 2016
When Density Functional Approximations Meet Iron OxidesYu Meng, Xing-Wu Liu, Chun-Fang Huo, et al.Pageof 1,140