[AMD]

Publication in Digital Discovery

Our manuscript titled Discovery of lead quinone cathode materials for Li-ion batteries has been published in Digital Discovery from the Royal Society of Chemistry (RSC). In this study, we applied machine learning and semi-empirical quantum mechanical methods to study a chemical space of approximately 200,000 compounds for use as cathode materials in Li-ion batteries. Additionally, by performing an automated search on a commercial vendor database, computing battery-relevant properties, and evaluating the structural integrity upon the lithiation process, a total of 349 molecules were identified as potentially high-performing cathode materials for Li-ion batteries. Furthermore, one example of a candidate compound was tested through cyclic voltammetry experiments, which showed highly promising results. 

Publication in Energy Advances

Our manuscript titled Virtual Screening of Organic Quinones as Cathode Materials for Sodium-Ion Batteries has been published in Energy Advances from the Royal Society of Chemistry (RSC). In this study, we applied a DFT-empowered high-throughput virtual screening study that reckoned with the most essential battery-relevant properties of 448,658 molecules. Among them, we identified 17 highly promising compounds for validation as candidate cathode materials in sodium-ion batteries, which are seen as alternatives to lithium-ion batteries because of the natural abundance, low cost, and high safety of sodium when compared to lithium.