HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts

[Image: see text] A method is introduced for the automated analysis of reactivity exploration for extended in silico databases of transition-metal catalysts. The proposed workflow is designed to tackle two key challenges for bias-free mechanistic explorations on large databases of catalysts: (1) aut...

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Detalles Bibliográficos
Autores principales: Hashemi, Ali, Bougueroua, Sana, Gaigeot, Marie-Pierre, Pidko, Evgeny A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565810/
https://www.ncbi.nlm.nih.gov/pubmed/37738303
http://dx.doi.org/10.1021/acs.jcim.3c00660

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565810/
https://www.ncbi.nlm.nih.gov/pubmed/37738303
http://dx.doi.org/10.1021/acs.jcim.3c00660

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