"The following dissertation describes work completed in fulfillment of the requirements for the degree, doctor of philosophy, in Chemistry from Michigan State University. This work addresses complications that arise when the adiabatic representation of electronic states is used during nonadiabatic molecular dynamics. Specifically, this work provides dynamical solutions for discontinuities in the electronic wave functions at conical intersections. Additionally, static quantum chemical approaches are used to investigate a novel charge transport mechanism in graphitic carbon nitrides, a class of metal-free materials capable of photocatalytic water splitting."--Page ii.
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