Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

[Image: see text] Predicting the rate constants of elementary reaction steps is key for the computational modeling of catalytic processes. Within transition state theory (TST), this requires an accurate estimation of the corresponding free energy barriers. While sophisticated methods for estimating...

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Detalles Bibliográficos
Autores principales: Stocker, Sina, Jung, Hyunwook, Csányi, Gábor, Goldsmith, C. Franklin, Reuter, Karsten, Margraf, Johannes T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569033/
https://www.ncbi.nlm.nih.gov/pubmed/37747812
http://dx.doi.org/10.1021/acs.jctc.3c00541

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569033/
https://www.ncbi.nlm.nih.gov/pubmed/37747812
http://dx.doi.org/10.1021/acs.jctc.3c00541

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