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Journal of Chemical Theory and Computation|November 17, 2020
A Python Algorithm to Analyze Inelastic Neutron Scattering Spectra Based on the y-Scale FormalismClaudia Scatigno, Giovanni Romanelli, Enrico Preziosi, et al.Journal of Chemical Theory and Computation|February 15, 2020
A Benchmark Open-Source Implementation of COSMO-SACIan H Bell, Erik Mickoleit, Chieh-Ming Hsieh, et al.Journal of Chemical Theory and Computation|February 25, 2020
Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels-Alder ReactionAngela Acocella, Tainah D Marforio, Matteo Calvaresi, et al.Journal of Chemical Theory and Computation|February 26, 2020
Efficient Irreversible Monte Carlo SamplersFahim Faizi, George Deligiannidis, Edina RostaJournal of Chemical Theory and Computation|February 27, 2020
Reactive Coarse-Grained Molecular DynamicsThomas Dannenhoffer-Lafage, Gregory A VothJournal of Chemical Theory and Computation|February 29, 2020
CL-FEP: An End-State Free Energy Perturbation ApproachYasser B Ruiz-Blanco, Elsa Sanchez-GarciaJournal of Chemical Theory and Computation|February 29, 2020
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction MethodDaniel S Levine, Diptarka Hait, Norm M Tubman, et al.Journal of Chemical Theory and Computation|February 13, 2020
Phosphorylation of a Disordered Peptide-Structural Effects and Force Field InconsistenciesEllen Rieloff, Marie SkepöJournal of Chemical Theory and Computation|November 6, 2019
Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on DimerElvar Örn Jónsson, Asmus Ougaard Dohn, Hannes JónssonJournal of Chemical Theory and Computation|December 7, 2019
Insights into the Mechanisms of K+ Permeation in K+ Channels from Computer SimulationsVictoria Oakes, Simone Furini, Carmen DomenePageof 1,139