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...

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Detalles Bibliográficos
Autores principales: Hirai, Hirotoshi, Jinnouchi, Ryosuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9382359/
https://www.ncbi.nlm.nih.gov/pubmed/36090391
http://dx.doi.org/10.1039/d2ra04343b

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