Density Functional Theory
Subtitle: Development and Applications
By: Michelle Lynn Hall
Publisher: [publisher not identified]
Published: 2012
Place of publication: [New York, N.Y.?]
Language: eng
Description: We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).
Notes: Department: Chemistry.

Thesis advisor: Richard A. Friesner.

Thesis (Ph.D.)--Columbia University, 2012.