Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson’s Catalyst Case

Ab initio kinetic studies are important to understand and design novel chemical reactions. While the Artificial Force Induced Reaction (AFIR) method provides a convenient and efficient framework for kinetic studies, accurate explorations of reaction path networks incur high computational costs. In t...

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Detalles Bibliográficos
Autores principales: Staub, Ruben, Gantzer, Philippe, Harabuchi, Yu, Maeda, Satoshi, Varnek, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254369/
https://www.ncbi.nlm.nih.gov/pubmed/37298952
http://dx.doi.org/10.3390/molecules28114477

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254369/
https://www.ncbi.nlm.nih.gov/pubmed/37298952
http://dx.doi.org/10.3390/molecules28114477

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