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Active learning with non-ab initio input features toward efficient CO(2) reduction catalysts
In a conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of the d-band for improved accuracy) plays a central role in predicting adsorption energies and catalytic activity as a function of the d-band center of solid surfaces, but it requires density fu...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5998799/ https://ncbi.nlm.nih.gov/pubmed/29997867 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc03422a |
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