Date of Award
Doctor of Philosophy
Theresa L. Windus
This dissertation is composed of chapters that are published, in preparation for journal submission or currently unpublished. Chapter 2 covers the development of a prototype Hartree-Fock Self-Consistent Field code using a distributed task based task manager. Chapter 3 is a computational study of the extensive reaction mechanisms of the zirconium catalysis of 4-penteneamine into 2-methylpyrrolidine. Chapters 4-7 describe the synthesis of various catalysts from experimental collaborators, the characterization of which includes some computational results obtained by me.
Everett, William, "This again? Logic loops and catalytic cycles" (2019). Graduate Theses and Dissertations. 17677.