This again? Logic loops and catalytic cycles
William C. Everett · Iowa State University Digital Repository (Iowa State University) · 2019
This dissertation is composed of chapters that are published, in preparation for journal submission or currently unpublished.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.