Date of Award
Doctor of Philosophy
Theresa L Windus
Møller-Plesset second order perturbation theory (MP2) is one of the most widely used electron correlation methods in computational chemistry. The rising cost of computing demands that computational chemists develop novel cost-saving strategies to reduce the time and energy associated with the most widely used methods in the field. Multiple studies are presented evaluating the effects of two particular strategies (dynamic voltage and frequency scaling and oversubscription) when used with specific MP2 algorithms. Additionally, a collection of experimental collaborations is presented covering a wide range of chemical topics, including organic synthesis, stereochemistry of 1,2-masked diols, nuclear magnetic resonance characterization of silicon nanocrystals, and inorganic catalysis involving cobalt.
Fought, Eliscia, "Shifty protons and wandering electrons" (2020). Graduate Theses and Dissertations. 18126.