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A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

Discovering new materials for energy storage requires reliable and efficient protocols for predicting key properties of unknown compounds. In the context of the search for new organic electrolytes for redox flow batteries, we present and validate a robust procedure to calculate the redox potentials...

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Detalles Bibliográficos
Autores principales:	Fornari, Rocco Peter, de Silva, Piotr
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8271517/ https://www.ncbi.nlm.nih.gov/pubmed/34209898 http://dx.doi.org/10.3390/molecules26133978

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