Artificial-intelligence-driven discovery of catalyst genes with application to CO(2) activation on semiconductor oxides

Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we report a strategy for a rational design of catalytic materials us...

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Detalles Bibliográficos
Autores principales: Mazheika, Aliaksei, Wang, Yang-Gang, Valero, Rosendo, Viñes, Francesc, Illas, Francesc, Ghiringhelli, Luca M., Levchenko, Sergey V., Scheffler, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8776738/
https://www.ncbi.nlm.nih.gov/pubmed/35058444
http://dx.doi.org/10.1038/s41467-022-28042-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8776738/
https://www.ncbi.nlm.nih.gov/pubmed/35058444
http://dx.doi.org/10.1038/s41467-022-28042-z

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