Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and <i>Ab Initio</i> Molecular Dynamics-Reference-Cited by-同舟云学术

Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics

Published:2023-06-05 Issue:12 Volume:19 Page:3538-3550
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pigeon Thomas¹²³^ORCID,Stoltz Gabriel¹²,Corral-Valero Manuel³^ORCID,Anciaux-Sedrakian Ani⁴,Moreaud Maxime³^ORCID,Lelièvre Tony¹²,Raybaud Pascal³^ORCID

Affiliation:

1. MATHERIALS team-project, Inria Paris, 2 Rue Simone Iff, 75012 Paris, France

2. CERMICS, École des Ponts ParisTech, 6-8 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France

3. IFP Energies Nouvelles, Rond-Point de l’Echangeur de Solaize, BP 3, 69360 Solaize, France

4. IFP Energies Nouvelles, 1 et 4 avenue de Bois-Préau, F-92852 Rueil-Malmaison Cedex, France

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00280

Reference71 articles.

1. Applications of molecular modeling in heterogeneous catalysis research

2. Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage

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5. Forces in Molecules

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