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Theoretical and Computational Chemistry

Theoretical chemistry compliments laboratory-based research by investigating the fundamental principles underlying chemical processes. Computational methods are valuable tools for predicting a wide range of chemical properties, including thermochemistry, reaction mechanisms, chemical kinetics and spectroscopic quantities, allowing high-throughput screening of compounds.

The Colvin group uses computational approaches to study complex biochemical problems at the molecular level.

The Isborn group is using and improving existing quantum mechanical and classical methodologies to more accurately model solvation and electronic excitation.

The Hratchian group develops and applies new computational models for studying chemical reactivity, especially in the area of transition metal catalysis.


The Pribram-Jones group analyzes temperature effects, time dependence, and ensemble behavior in existing and new methods for simulating atomic excitations, high entropy alloys, and warm dense matter.

The Shi group develops and applies multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems.

Representative Publications