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Discovering surface reaction pathways using accelerated molecular dynamics and network analysis tools
We present an automated method that maps surface reaction pathways with no experimental data and with minimal human interventions. In this method, bias potentials promoting surface reactions are applied to enable statistical samplings of the surface reaction within the timescale of ab initio molecul...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9382359/ https://www.ncbi.nlm.nih.gov/pubmed/36090391 http://dx.doi.org/10.1039/d2ra04343b |