Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning - Université de Lorraine Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2020

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hal-03603261 , version 1 (09-03-2022)

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Tomáš Bučko, Monika Gešvandtnerová, Dario Rocca. Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6049--6060. ⟨10.1021/acs.jctc.0c00486⟩. ⟨hal-03603261⟩
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