University of
Minnesota
Chemical Theory Center
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University of
Minnesota
Chemical Theory Center
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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.
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Chris Cramer
"We Model Everything."
Laura Gagliardi
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.
Jiali Gao
Molecular simulation, hybrid QM/MM methods, enzyme reactions.
Ilja Siepmann
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.
Don Truhlar
Quantum mechanical effects in reaction dynamics, quantum photochemistry, quantum thermochemistry, multi-scale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion, nanoscience, neurochemistry.
Current Director
Laura Gagliardi (Director 2011-2013)
Founding Director
Donald G. Truhlar (Director 2005-2011)