Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

Ph.D. in Chemistry


Chemistry and Biochemistry

First Advisor

Nathan I. Hammer

Second Advisor

Ryan C. Fortenberry

Third Advisor

Steven R. Davis

Relational Format



As optical measurements have grown increasingly more precise with the rage of the technological revolution, the computer’s ability has matched in computing speed to produce accurate quantum chemical predictions of systems ranging from the atomic to multi-molecular levels. Application of spectroscopy in the investigation of the structure and function of biomolecules and their building blocks has a rich literature background, with applications among cancer research, charge transfer and energy storage, and drug design and delivery. The focus of this dissertation is thus a quantum chemical and/or spectroscopic investigation of a series of biomolecules which include the vibrational band positions of the E-hook of ?-tubulin, a six-residue hexapeptide, EGEDEA, the energetics of C2H5O?• isomers in isolation and in both implicitly-solvated and explicitly-solvated aqueous clusters of up to five water molecules, the unknown molecular structure of liquid triazole, and monitoring kinetics in a de novo designed Ni(II)-metallopeptide for H2 evolution with implications in energy research.



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