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Journal of Chemical Theory and Computation|June 6, 2022
Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels-Alder ReactionXu Han, Jun Zhang, Yi Isaac Yang, et al.Journal of Chemical Theory and Computation|June 6, 2022
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF LevelMomir Mališ, Eva Vandaele, Sandra LuberJournal of Chemical Theory and Computation|June 8, 2022
Frequency-Dependent Sternheimer Linear-Response Formalism for Strongly Coupled Light-Matter SystemsDavis M Welakuh, Johannes Flick, Michael Ruggenthaler, et al.Journal of Chemical Theory and Computation|June 23, 2022
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI DescriptionRaymond G Schireman, Jefferson Maul, Alessandro Erba, et al.Journal of Chemical Theory and Computation|June 23, 2022
Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational CatalysisChenru Duan, Aditya Nandy, Husain Adamji, et al.Journal of Chemical Theory and Computation|June 29, 2022
Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis' Light Harvesting 1-Reaction Center ComplexGustavo Mondragón-Solórzano, Jacinto Sandoval-Lira, Jorge Nochebuena, et al.Journal of Chemical Theory and Computation|July 7, 2022
Exchange Spin Coupling in Optically Excited StatesTorben Steenbock, Lawrence L M Rybakowski, Dominik Benner, et al.Journal of Chemical Theory and Computation|November 29, 2022
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field ModelsAli Abou Taka, Hector H Corzo, Aurora Pribram Jones, et al.Journal of Chemical Theory and Computation|June 9, 2022
A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical TrajectoriesSaikat Mukherjee, Mario BarbattiJournal of Chemical Theory and Computation|June 27, 2022
Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic SolidsMohammad Shakiba, Elizabeth Stippell, Wei Li, et al.Pageof 1,126