Computational Chemistry at Pitt

Our Department has a long tradition in computational and theoretical chemistry. The first HF calculation of a polyatomic molecule (water) was completed by Frank Ellison in ~4 years using a punch-card computer for his PhD in the 1950s. Henry Frank, the 3rd Chair of our Department, published a seminal paper in 1945 (Frank and Evans, JCP) that contributes to our current understanding of the hydrophobic effect which is a primary driving force in protein folding. Today, we continue to push the frontiers of computational and theoretical chemistry in areas such as electronic structure theory, molecular simulation, and machine learning. 

We foster a collaborative community among our theory groups and the broader research community through activities including: 

• Students and postdocs in our theory groups meet monthly to discuss their projects and to give practice talks.

• Our annual Henry Frank Lectures feature a prominent invited speaker in theoretical chemistry (see list of past speakers).

• We have hosted the American Conference on Theoretical Chemistry (ACTC; 2002) and Midwest Theoretical Chemistry Conference (2016, 1987).

• We have also hosted various Molecular Sciences Software Institute (MolSSI) workshops and hands-on workshops for the Avogadro (2018) and WESTPA software packages (2015, 2018, 2024).

• We are regular organizers of Telluride Science Research Center (TSRC) workshops, including ones in “Many-Body Interactions”, “Stochastic Electronic Structure Methods”, “Organic Electronics”, and “Ion Channel Biophysics.”

• We will be hosting the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY) Conference in the Summer 2025.