Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

作者:Dontgen Malte; Przybylski Freund Marie Dominique; Kroeger Leif C; Kopp Wassja A; Ismail Ahmed E; Leonhard Kai
来源:Journal of Chemical Theory and Computation, 2015, 11(6): 2517-2524.
DOI:10.1021/acs.jctc.5b00201