Theoretical Chemistry at UChicago has a very rich history. Starting with Robert Mulliken and later joined by Stuart Rice, Steve Berry, Karl Freed, and John Light (among others), Chicago has been at the forefront of theoretical chemistry. Theoretical chemists at the University of Chicago have made a number of seminal contributions that have, over the years, shaped the field of modern theoretical chemistry.

The Chicago Center for Theoretical Chemistry (CCTCh) is part of the Department of Chemistry. Members are also involved in the activities of the Pritzker School of Molecular Engineering, the Physical Sciences Division, the Argonne National Laboratory, and the James Frank Institute.

There are several computation and theory centers at the University of Chicago, including the Chicago Materials Research Center (MRSEC), the Midwest Integrated Center for Computational Materials (MICCoM), and the Research Computing Center (RCC), among others. These centers contribute to the institution’s unique, vibrant scientific environment.¬†



Laura Gagliardi



Laura Gagliardi

Gregory Voth

Andrei Tokmakoff

Steven Sibener


Currently, theoretical chemistry groups are located throughout the GCIS and Searle Chemistry Laboratory.

Theoretical chemistry groups frequently work in close collaboration with experimentalists and theorists in:

The Department of Chemistry
The James Franck Institute
The Institute for Biophysical Dynamics
The Institute for Molecular Engineering
The Department of Physics

The Biological Sciences Division