- Energy & Catalysis
- Chemical Theory & Computation: structure, reactivity, and dynamics
- Environmental & Green Chemistry
We develop and apply theoretical models in order to investigate phenomena of chemical, biological, and environmental interest. Current focus areas include:
- modeling catalysis, including the exploitation of metal-organic frameworks, to advance sustainable chemistry and chemical processes;
- molecular and material phenomena associated with solar energy devices;
- theoretical characterization of small-molecule activation at transition-metal centers;
- modeling remediation of environmental contaminants and chemical warfare agents; and
- development and application of condensed-phase quantum chemical models.
