Focusing on the development of models at the interface of experiment and theory, we use quantum chemistry to interrogate the chemical physics of catalytic materials and improve fundamental understanding of structure-activity relationships in catalytic processes. Our approach uses the recent advances in computing power and method development to increase the reliability of experimental comparison and theoretically predicted materials from atomic to nanoscale. Specifically, we use both local orbital and plane-wave basis set density functional theory (DFT) to develop models to investigate fundamental electronic processes, especially charge and energy transfer, electron transport, and catalytic reactivity, in complex electronic systems.

We are particularly interested in designing computational methods to predict experimentally relevant and measurable phenomena, as well as using fundamental theoretical studies to suggest new avenues for experimental study.

This workshop is for anyone who has never used quantum chemistry or anyone who needs a refresher on basic calculations. This workshop is open to undergraduates, graduate students, post-docs, faculty, and staff from any university!

The workshop is typically held the first week in June.