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Accelerating explicit solvent models of heterogeneous catalysts with machine learning interatomic potentials
Realistically modelling how solvents affect catalytic reactions is a longstanding challenge due to its prohibitive computational cost. Typically, an explicit atomistic treatment of the solvent molecules is needed together with molecular dynamics (MD) simulations and enhanced sampling methods. Here,...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10411631/ https://www.ncbi.nlm.nih.gov/pubmed/37564405 http://dx.doi.org/10.1039/d3sc02482b |