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Journal of Chemical Theory and Computation|January 18, 2020
Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear VelocitiesZeyu Zhou, Hsing-Ta Chen, Abraham Nitzan, et al.Journal of Chemical Theory and Computation|November 17, 2020
Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM AlgorithmH Negrin-Yuvero, V M Freixas, B Rodriguez-Hernandez, et al.Journal of Chemical Theory and Computation|November 20, 2020
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD SimulationsKlaudia Mráziková, Vojtěch Mlýnský, Petra Kührová, et al.Journal of Chemical Theory and Computation|November 6, 2020
Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics TrajectoriesY Q Cheng, A I Kolesnikov, A J Ramirez-CuestaJournal of Chemical Theory and Computation|November 9, 2020
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory OrbitalsAdam Rettig, Diptarka Hait, Luke W Bertels, et al.Journal of Chemical Theory and Computation|November 10, 2020
Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin SelectivityMartin Sebastian Zöllner, Aida Saghatchi, Vladimiro Mujica, et al.Journal of Chemical Theory and Computation|September 10, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM PotentialsSteven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, et al.Journal of Chemical Theory and Computation|November 10, 2020
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling ValuesSimiam Ghan, Christian Kunkel, Karsten Reuter, et al.Journal of Chemical Theory and Computation|November 13, 2020
Rigorous Lower Bounds for the Ground State Energy of Molecules by Employing Necessary N-Representability ConditionsDenis Chaykin, Christian Jansson, Frerich Keil, et al.Journal of Chemical Theory and Computation|September 2, 2020
Geminal Replacement Models Based on AGPRishab Dutta, Thomas M Henderson, Gustavo E ScuseriaPageof 1,139