University of Minnesota
University of Minnesota

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Chemical Theory & Computation


Cramer, Christopher J
Structure, Reactivity, and Dynamics


Gagliardi, Laura
Quantum chemistry, molecular dynamics


Gao, Jiali
Quantum-Classical Models of Biology


Goodpaster, Jason
Quantum Theory


Kass, Steven R


Siepmann, J Ilja
Statistical Mechanics of Condensed Phases


Truhlar, Donald G
Dynamics and Electronic Structure


The Department of Chemistry offers a rich program in Computational Chemistry, a part of the Physical Chemistry specialty area. The graduate program in Computational Chemistry is lead by the Minnesota Chemical Theory Center (CTC) Group. The CTC consists of faculty members and their research groups who specialize in a broad range of cutting-edge computational chemistry research including:

Method Development

  • Electronic Structure Theory
  • Monte Carlo Methods
  • Potential Surfaces & Force Fields
  • Quantum Dynamics
  • Solvation Models
  • Statistical Mechanics


  • Biomolecular Simulations
  • Chemical Reactivity
  • Nano-Materials
  • Nucleation
  • Phase Equilibria
  • Photochemistry
  • Thermochemistry


In addition to an integrated first-rate curriculum in core physical and computational chemistry, there are a number of exciting opportunities to take advantage of tutorials in computational chemistry software and high-performance computing at the Minnesota Supercomputing Institute (MSI) housed right on campus! The MSI also contributes to the atmosphere of cutting-edge computational chemistry research provided by the CTC by hosting a number of national and international Symposia and Workshops in various areas of scientific computation.

The Chemical Physics Program is a separate interdisciplinary graduate program, with graduate faculty consisting of members of the Departments of Chemistry, Physics, and Chemical Engineering, Materials Science, Biochemistry and Medicinal Chemistry. Read More