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.

Jiali Gao

Professor, Department of Chemistry

jgao@umn.edu

(612) 625-0769

241A Kolthoff Hall

Jason Goodpaster

Assistant Professor, Department of Chemistry

jgoodpas@umn.edu

(612) 624-8825

213 Smith Hall

Steven R. Kass

Professor, Department of Chemistry

kass@umn.edu

(612) 625-7513

223 Smith Hall

Matthew Neurock

Affiliate Graduate Faculty, Chemical Physics, Chemical Engineering & Materials Science

mneurock@umn.edu

(612) 301-3419

489 Amundson Hall

Sapna Sarupria

Associate Professor, Department of Chemistry

sarupria@umn.edu

229 Smith Hall

J. Ilja Siepmann

Distinguished McKnight University Professor, Distinguished University Teaching Professor, Department of Chemistry

siepmann@umn.edu

(612) 624-1844

227 Smith Hall

Donald G. Truhlar

Regents Professor, Distinguished University Teaching Professor, College of Science & Engineering Distinguished Professor, Department of Chemistry

truhlar@umn.edu

(612) 624-7555

247 Smith Hall

Chemical Theory & Computation

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