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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| Principais autores: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2023-05-01
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| coleção: | Molecules |
| Assuntos: | |
| Acesso em linha: | https://www.mdpi.com/1420-3049/28/11/4477 |
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