Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Proton hopping is a key reactive process within zeolite catalysis. However, the accurate determination of its kinetics poses major challenges both for theoreticians and experimentalists. Nuclear quantum effects (NQEs) are known to influence the structure and dynamics of protons, but their rigorous i...

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Detalles Bibliográficos
Autores principales: Bocus, Massimo, Goeminne, Ruben, Lamaire, Aran, Cools-Ceuppens, Maarten, Verstraelen, Toon, Van Speybroeck, Veronique
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9950054/
https://www.ncbi.nlm.nih.gov/pubmed/36823162
http://dx.doi.org/10.1038/s41467-023-36666-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9950054/
https://www.ncbi.nlm.nih.gov/pubmed/36823162
http://dx.doi.org/10.1038/s41467-023-36666-y

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