2012 Theses Doctoral

Density Functional Theory: Development and Applications

Hall, Michelle Lynn

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).