Theory & Computation

Theoretical chemistry research at KU uses analytical theory and computational methods to address key questions about materials and biological systems at the molecular level. The theory research groups work in complementary areas including analytical theory, quantum dynamics, statistical mechanics, electronic structure, chemical dynamics and method development, providing an exciting, collaborative research environment. Topics include interfacial chemistry, transition metal catalysis, biological macromolecules, nonlinear optical processes, nanostructured materials, and spectroscopy.

A key component of computational and theoretical chemistry at KU is interaction with experimental researchers. Every theoretical research group engages in collaborative research involving experimental chemists, physicists, biologists, or chemical engineers. This emphasis reflects the interdisciplinary approaches required to solve the outstanding challenges in biology, materials science, and nanotechnology and provides students with a valuable background in team-driven research.