The Chemical and Petroleum Engineering Department has five groups (Anna Balazs, John Keith, Yanni Mpourmpakis, Karl Johnson, and Chris Wilmer) engaged in computational chemistry research and the Department of Computational and Systems Biology in the Medical School also has groups (Ivet Bahar, Daniel Zuckerman) part of whose research has a significant computational chemistry component.

There are also several Theoretical & Computational Chemistry groups at Pittsburgh’s two other major universities – Carnegie Mellon University and Duquesne University – as well as at the DOE National Energy Technology Laboratory (NETL) just outside the city.