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Journal of Chemical Theory and Computation|July 21, 2020
Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem CrossingJiří Suchan, Jiří Janoš, Petr SlavíčekJournal of Chemical Theory and Computation|July 21, 2020
PySpawn: Software for Nonadiabatic Quantum Molecular DynamicsDmitry A Fedorov, Stefan Seritan, B Scott Fales, et al.Journal of Chemical Theory and Computation|April 2, 2021
FFCASP: A Massively Parallel Crystal Structure Prediction AlgorithmSamet Demir, Adem TekinJournal of Chemical Theory and Computation|August 19, 2020
Improved GROMOS 54A7 Charge Sets for Phosphorylated Tyr, Ser, and Thr to Deal with pH-Dependent Binding PhenomenaNuno F B Oliveira, Inês D S Pires, Miguel MachuqueiroJournal of Chemical Theory and Computation|July 2, 2020
Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process RegressionAlexander Denzel, Johannes KästnerJournal of Chemical Theory and Computation|July 23, 2020
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular DynamicsGiordano Mancini, Sara Del Galdo, Balasubramanian Chandramouli, et al.Journal of Chemical Theory and Computation|August 14, 2020
Solver for the Electronic V-Representation Problem of Time-Dependent Density Functional TheoryJames Brown, Jun Yang, James D WhitfieldJournal of Chemical Theory and Computation|August 14, 2020
Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple ExcitationsDevin A MatthewsJournal of Chemical Theory and Computation|August 14, 2020
Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional TheoryJimmy K Yu, Christoph Bannwarth, Edward G Hohenstein, et al.Journal of Chemical Theory and Computation|August 14, 2020
First-Principles Quantum and Quantum-Classical Simulations of Exciton Diffusion in Semiconducting Polymer Chains at Finite TemperatureRainer Hegger, Robert Binder, Irene BurghardtPageof 1,140