Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions

The need for more efficient catalytic processes is ever-growing, and so are the costs associated with experimentally searching chemical space to find new promising catalysts. Despite the consolidated use of density functional theory (DFT) and other atomistic models for virtually screening molecules...

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Detalles Bibliográficos
Autores principales: Schilter, Oliver, Vaucher, Alain, Schwaller, Philippe, Laino, Teodoro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259369/
https://www.ncbi.nlm.nih.gov/pubmed/37312682
http://dx.doi.org/10.1039/d2dd00125j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10259369/
https://www.ncbi.nlm.nih.gov/pubmed/37312682
http://dx.doi.org/10.1039/d2dd00125j

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