Our work focuses on development and application of electronic structure methods to the study of both current (fossil-fuel based) and future (renewables based) energy systems. In particular we are interested in exploring mechanisms in both heterogeneous catalysis and photoactive materials that exploit multiple electronic states. Developing theoretical methods that can simulate these events and provide insight and understanding is impactful across a host of scientific fields and is a driver of scientific innovation. My group has worked on developing and applying methods that can describe molecules as they move far from equilibrium due to absorbing a photon, ionization events, or energy and electron transfer processes. This work has provided computational methods with the power to provide clear atomic scale intuition and understanding that can impact a large number of fields at the vanguard of scientific innovation and progress. Funding for our work is gratefully acknowledged from the University of Louisville, the American Chemical Society Petroleum Research Fund, the National Science Foundation, and the Department of Energy.