Degree Type

Dissertation

Date of Award

2019

Degree Name

Doctor of Philosophy

Department

Chemistry

Major

Physical Chemistry

First Advisor

Theresa L. Windus

Abstract

This dissertation is composed of chapters that are published, in preparation for journal submission or currently unpublished.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.

Copyright Owner

William Everett

Language

en

File Format

application/pdf

File Size

627 pages

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