ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

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Authors: Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C. T. van Duin, Toon Verstraelen

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/12

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 6799-6812

DOI identifier: 10.1021/acs.jctc.9b00769

ISSN: 1549-9618