Publication in Advanced Energy Materials
We applied a virtual discovery workflow, including machine learning, semi-empirical quantum mechanics, density functional theory, and molecular dynamics calculations, to search for suitable material candidates for lithium-ion battery cathode materials. Among the newly discovered materials, we synthesized one interesting candidate and validated its electrochemical performance. This compound exhibits a higher redox potential than any previously reported within the same group of sulfonamide redox materials. Further information can be found on our recent publication, which is titled Computational and machine learning-assisted discovery and experimental validation of conjugated sulfonamide cathodes for lithium-ion batteries and published in Advanced Energy Materials.