Theoretical chemistry extends our ability to study chemical systems by examining the fundamental origins of reactivity, electronic behavior, and complex organization. By developing and applying novel computational and analytical techniques, we push the frontiers of statistical mechanics, electronic structure, chemical dynamics, and emergent properties in chemistry, materials science, and biophysics. For many decades, the theoretical chemists at the University of Chicago have helped to shape this field both broadly and deeply, which continues to this day.


Coarse grained simulations of membrane remodeling and viral capsid assembly

Using new classes of coarse-grained statistical mechanics simulations, the Voth group has uncovered microscopic pathways controlling self-assembly of viral capsids and large scale membrane remodeling during processes such as endocytosis.