Small Molecule Activation by Transition Metal Complexes: Studies with Quantum Mechanical and Machine Learning Methodologies

Author

Justin Kyle KirklandFollow

Date of Award

5-2021

Degree Type

Dissertation

Degree Name

Doctor of Philosophy

Major

Chemistry

Major Professor

Konstantinos D. Vogiatzis

Committee Members

Sharani Roy, Ziling Xue, Vasileios Maroulas

Abstract

One of the largest areas of study in the fields of chemistry and engineering is that of activation of small molecules such as nitrogen, oxygen and methane. Herein we study the activation of such molecules by transition metal compounds using quantum mechanical methods in order to understand the complex chemistry behind these processes. By understanding these processes, we can design and propose novel catalytic species, and through the use of data-driven machine learning methods, we are able to accelerate materials discovery.

Recommended Citation

Kirkland, Justin Kyle, "Small Molecule Activation by Transition Metal Complexes: Studies with Quantum Mechanical and Machine Learning Methodologies. " PhD diss., University of Tennessee, 2021.
https://trace.tennessee.edu/utk_graddiss/6724