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

Döntgen, Malte, Przybylski-Freund, Marie-Dominique, Kröger, Leif C., Kopp, Wassja A., Ismail, Ahmed E., Leonhard, Kai·2015·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.5b00201

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