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Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteries
Proton–electron transfer (PET) reactions are rather common in chemistry and crucial in energy storage applications. How electrons and protons are involved or which mechanism dominates is strongly molecule and pH dependent. Quantum chemical methods can be used to assess redox potential (E(red.)) and...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
RSC
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561546/ https://www.ncbi.nlm.nih.gov/pubmed/38013904 http://dx.doi.org/10.1039/d3dd00091e |