Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks

Kinetic Monte Carlo (KMC) simulations have been instrumental in multiscale catalysis studies, enabling the elucidation of the complex dynamics of heterogeneous catalysts and the prediction of macroscopic performance metrics, such as activity and selectivity. However, the accessible length- and time-...

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Detalles Bibliográficos
Autores principales: Savva, Giannis D., Benson, Raz L., Christidi, Ilektra-Athanasia, Stamatakis, Michail
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2023
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10200346/
https://www.ncbi.nlm.nih.gov/pubmed/37211035
http://dx.doi.org/10.1098/rsta.2022.0235

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10200346/
https://www.ncbi.nlm.nih.gov/pubmed/37211035
http://dx.doi.org/10.1098/rsta.2022.0235

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