A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

Abstract Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of e...

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Autores principales: Qi Zhang, Abhishek Khetan, Süleyman Er
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/511bc1d3d4294d7fb302da5b5350bb5b
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