Physical Chemistry Commons^™

Small Molecule Activation By Transition Metal Complexes: Studies With Quantum Mechanical And Machine Learning Methodologies, Justin Kyle Kirkland

Doctoral Dissertations

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.

Exploration Of Aqueous Interfaces And Their Effect On Ion Behavior, Oneka T. Cummings

Doctoral Dissertations

An in-depth understanding of a wide range of physical, chemical, atmospheric and biological processes can only be achieved after the structure and dynamics of interfaces and the interfacial behavior of aqueous species, such as ions, are thoroughly studied and understood. This dissertation describes computational studies conducted to gain a more comprehensive understanding of such interfaces and the behavior of ions in the bulk and interfacial regions of the (1) air/water interface, and (2) alkane/water interfaces.

At the air/water interface the effect of counterion (sodium cations) charge and the influence of ion pairing on anion (chloride) propensity for the air/water interface …