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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |