Verma, Pragya2017-11-272017-11-272017-09https://hdl.handle.net/11299/191421University of Minnesota Ph.D. dissertation. September 2017. Major: Chemistry. Advisor: Donald Truhlar. 1 computer file (PDF); xii, 206 pages.This dissertation uses theoretical and computational methods, mainly the quantum mechanical density functional theory of electronic structure, to explore three functionalities of metal-organic frameworks (MOFs), namely, purification and separation of gaseous mixtures, catalysis of C–H bond activation, and potential use of MOFs as magnetic materials. The dissertation also includes the development and analysis of computationally efficient quantum mechanical and molecular mechanical methods that are more accurate than previously available methods.enThesis or Dissertation