Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries
نویسندگان
چکیده
Computational high-throughput is used to evaluate proton–electron transfer reactions of quinone-type compounds that are potentially useful for energy storage.
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ژورنال
عنوان ژورنال: Digital discovery
سال: 2023
ISSN: ['2635-098X']
DOI: https://doi.org/10.1039/d3dd00091e