The Savoie group seeks to accelerate the discovery and implementation of novel chemicals and materials with a goal of aiding our transition to a renewable energy economy. Developing new chemicals and materials is critical to advancing energy technology, but this process is frustrated by the cost and time constraints of experimental synthesis and characterization. Our research is focused on developing inexpensive computational assays to speed the discovery of chemical solutions. We use a flexible combination of quantum chemistry calculations, multi-scale simulations, and machine learning algorithms to establish fundamental structure-function relationships and ultimately identify chemical solutions.