Category:
Theoretical and Computational Chemistry
,
Working Paper
, Title:
Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes
, Authors:
José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez
Version 3 posted 17 December 2024
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