Chemical Theory & Computation

Chemical Theory & Computation

We harness high-performance computing through the Minnesota Supercomputing Institute (MSI) to model chemical and biomolecular reactions with exquisite detail. At our core, is the Chemical Theory Center (CTC), which consists of faculty members and their research groups who specialize in a range of cutting-edge computational chemistry research. Our researchers also benefit from MSI-hosted national and international symposia and workshops in various areas of scientific computation.

Some of our research topics include:

  • electronic structure theory,
  • Monte Carlo methods,
  • potential surfaces & force fields,
  • quantum dynamics,
  • solvation models,
  • statistical mechanics,
  • biomolecular simulations,
  • chemical reactivity,
  • nanomaterials,
  • nucleation and phase equilibria, and
  • photochemistry and thermochemistry.
portrait of Christopher J. Cramer
Christopher Cramer
Professor, Chemistry
portrait of Professor Laura Gagliardi
Laura Gagliardi
Professor, University of Chicago
Office
Not taking new students from UMN
portrait of Professor Jiali Gao
Jiali Gao
Professor, Chemistry, Chemical Physics
Office
241A Smith Hall
E-mail
portrait of Professor Jason Goodpaster
Jason Goodpaster
Assistant Professor, Chemistry
Office
213 Smith Hall
portrait of Professor Steven Kass
Steven Kass
Professor, Chemistry
Office
223 Smith Hall
E-mail
portrait of Professor Matthew Neurock
Matthew Neurock
Professor, Chemical Physics, Chemical Engineering & Materials Science
Office
489 Amundson Hall
portrait of Professor J. Ilja Siepmann
J. Ilja Siepmann
Professor, Chemistry, Chemical Physics
Office
227 Smith Hall
portrait of Professor Donald Truhlar
Donald Truhlar
Regents Professor, Chemistry, Chemical Physics
Office
247 Smith Hall