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Complex Reaction Network Thermodynamic and Kinetic Autoconstruction Based on Ab Initio Statistical Mechanics: A Case Study of O(2) Activation on Ag(4) Clusters
[Image: see text] An approach based on ab initio statistical mechanics is demonstrated for autoconstructing complex reaction networks. Ab initio molecular dynamics combined with Markov state models are employed to study relevant transitions and corresponding thermodynamic and kinetic properties of a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279642/ https://www.ncbi.nlm.nih.gov/pubmed/34133164 http://dx.doi.org/10.1021/acs.jpca.1c03454 |