PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms

Xiaobo Sun, Thomas M. Soini, Jordi Poater, Trevor A. Hamlin, F. Matthias Bickelhaupt. PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. Journal of Computational Chemistry, 40(25):2227-2233, 2019. [doi]

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