My research interests involve the development and application of quantum mechanical models for the behavior of molecules, solids, and interfaces. One area focuses on the f-block lanthanide and actinide elements, whose increasing importance in technological applications is accompanied by concerns over the environmental impacts of their production and disposal. We are employing first-principles electronic structure techniques to characterize bonding in f-element complexes and materials. The motivation is the development of new chemical insights that will enable the sustainable and safe processing of f-element compounds. A second area is the study of interfaces formed between a solid oxide and liquid water using first-principles molecular dynamics simulations. As many important catalytic and environmental processes take place at oxide/water interfaces, we seek a fundamental understanding of the relationship between oxide surface structure, water ordering, and chemical reactivity.
Not teaching this quarter.