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Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning

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https://hal.univ-lorraine.fr/hal-03603261
Contributor : François Dehez Connect in order to contact the contributor
Submitted on : Wednesday, March 9, 2022 - 5:14:03 PM
Last modification on : Friday, March 25, 2022 - 12:53:06 PM

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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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