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...

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Detalles Bibliográficos
Autores principales: Hashemi, Arsalan, Khakpour, Reza, Mahdian, Amir, Busch, Michael, Peljo, Pekka, Laasonen, Kari
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2023
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561546/
https://www.ncbi.nlm.nih.gov/pubmed/38013904
http://dx.doi.org/10.1039/d3dd00091e

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