Professor of Chemistry
College of Letters & Sciences
The Schmidt group applies a diverse set of computational approaches to study complex materials, often with direct applications to problems of relevance to energy / fuels. Our research spans the areas of statistical mechanics, electronic structure theory, and dynamics. We utilize both established and novel computational methodologies, including: atomistic molecular dynamics simulations, high-level electronic structure, energy decomposition analysis, QM/MM approaches, path-integral techniques, etc. Current areas of application include nano-porous materials for flue gas separation, enabling energy-efficient CO2 sequestration; modeling the fundamentals of crystal nucleation and growth; and computational electrocatalysis.
- Next Generation Ab Initio Force Field Development
- Microkinetic Modeling
- Metal Organic Framework Nucleation and Crystallization
- Nano-porous materials for flue gas separation