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Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

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https://hal.univ-lorraine.fr/hal-03603264
Contributor : François Dehez Connect in order to contact the contributor
Submitted on : Wednesday, March 9, 2022 - 5:14:09 PM
Last modification on : Friday, March 11, 2022 - 3:12:28 AM

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Bilal Chehaibou, Michael Badawi, Tomáš Bučko, Timur Bazhirov, Dario Rocca. Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory. Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.6333-6342. ⟨10.1021/acs.jctc.9b00782⟩. ⟨hal-03603264⟩

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