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Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning
[Image: see text] The accurate prediction of excited state properties is a key element of rational photocatalyst design. This involves the prediction of ground and excited state redox potentials, for which an accurate description of electronic structures is needed. Even with highly sophisticated com...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339717/ https://www.ncbi.nlm.nih.gov/pubmed/37382930 http://dx.doi.org/10.1021/acs.jctc.3c00286 |