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

Bocus, Massimo; Goeminne, Ruben; Lamaire, Aran; Cools-Ceuppens, Maarten; Verstraelen, Toon; Van Speybroeck, Veronique.

Bocus M; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium.
Goeminne R; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium.
Lamaire A; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium.
Cools-Ceuppens M; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium.
Verstraelen T; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium.
Van Speybroeck V; Center for Molecular Modeling, Ghent University, Technologiepark 46, 9052, Zwijnaarde, Belgium. Veronique.Vanspeybroeck@Ugent.be.

Nat Commun ; 14(1): 1008, 2023 Feb 23.

Article en En | MEDLINE | ID: mdl-36823162

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article