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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| 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 |