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Bayesian learning of chemisorption for bridging the complexity of electronic descriptors
Building upon the d-band reactivity theory in surface chemistry and catalysis, we develop a Bayesian learning approach to probing chemisorption processes at atomically tailored metal sites. With representative species, e.g., *O and *OH, Bayesian models trained with ab initio adsorption properties of...
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| Publié dans: | Nat Commun |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
Nature Publishing Group UK
2020
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7705683/ https://ncbi.nlm.nih.gov/pubmed/33257689 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-19524-z |
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