Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

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Authors: Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee, Marta Monti, Bálint Aradi, Michael A. Sentef, Thomas A. Niehaus, Ali Hassanali

Journal title: Journal of Chemical Theory and Computation

Journal number: 20

Journal publisher: American Chemical Society (ACS)

Published year: 2024

DOI identifier: 10.1021/ACS.JCTC.4C01263

ISSN: 1549-9618