Ray, Debmalya2023-09-192023-09-192021-05https://hdl.handle.net/11299/257070University of Minnesota Ph.D. dissertation. May 2021. Major: Chemistry. Advisor: Laura Gagliardi. 1 computer file (PDF); xxiv, 201 pages.One of the key scientific challenges of modern era is the efficient development of sustainable energy sources. Towards this goal, efficient production of solar energy has garnered considerable importance within the scientific community. Photovoltaic systems convert the sunlight to electrical energy. Perovskites and pyrite are largely explored for photovoltaic application. In this thesis we discuss strategies to computationally design and understand perovskite- and pyrite-based solar cell materials and predict ways to enhance their performance. We also focuses on computational understanding of structural and electronic properties of conductive metal-organic frameworks for electrochemistry and battery applications and lanthanide and actinide-based materials for single-molecule magnet applications.enThesis or Dissertation