Journal Articles
Journal of Chemical Theory and Computation
Year : 2020
François Dehez : Connect in order to contact the contributor
https://hal.univ-lorraine.fr/hal-03603261
Submitted on : Wednesday, March 9, 2022-5:14:03 PM
Last modification on : Wednesday, February 8, 2023-5:11:23 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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