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.