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Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

[Image: see text] Within this Perspective, we critically reflect on the role of first-principles molecular dynamics (MD) simulations in unraveling the catalytic function within zeolites under operating conditions. First-principles MD simulations refer to methods where the dynamics of the nuclei is f...

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Detalles Bibliográficos
Autores principales:	Van Speybroeck, Veronique, Bocus, Massimo, Cnudde, Pieter, Vanduyfhuys, Louis
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10476167/ https://www.ncbi.nlm.nih.gov/pubmed/37671178 http://dx.doi.org/10.1021/acscatal.3c01945

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