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The Chemical Theory Center consists of faculty members and their research groups in the Department of Chemistry at the University of Minnesota who carry out a broad range of cutting-edge theoretical chemistry and computational chemistry research.
Group photo, June 2012
Pictured left to right: J. Gao, D. Truhlar, L. Gagliardi, C. Cramer, I. Siepmann
Research Site: The Cramer Group
"We model everything."
Research Site: Gagliardi Group
Development of multiconfigurational quantum chemical methods: modeling of systems containing heavy elements; electronic spectroscopy; new molecules and novel chemical bonds; combining quantum chemistry and molecular dynamics to simulate highly charged ions in solution. Development of the MOLCAS package.
Research Site: The Gao Group
Molecular simulation, hybrid QM/MM methods, enzyme reactions.
Research Site: The Siepmann Group
Modeling of complex chemical systems by particle-based simulations. Development of efficient Monte Carlo algorithms and of transferable force fields. Applications to microheterogeneous fluids, green solvents, chromatographic systems, pharmaceutical solids, Earth materials, and atmospheric nucleation.
Research Site: The Truhlar Group
Quantum mechanical effects in reaction dynamics, quantum photochemistry, quantum thermochemistry, multi-scale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion, nanoscience, neurochemistry.
The Chemical Theory Center Monthly Seminar Series features the research of post doctoral or graduate student from one of the faculty groups.