RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

RedDB is a computational database that covers a focused chemical space of two classes of organic molecules (quinones and aza-aromatics) that have found to be highly promising for aqueous redox flow batteries. RedDB's data is generated using simulation tools that apply cheminformatics, machine learning, molecular mechanics, and quantum chemistry methods. RedDB contains structural information and several physicochemical properties of molecules that are candidates for their function as electroactive materials in aqueous redox flow batteries.