University of Pittsburgh

Computational and Theoretical Chemistry

The five research groups in theory and computation are involved in a diverse range of research topics including nanomaterials, biological processes, electronic and optical properties of molecules and clusters, electrocatalysis, and CO2 conversion and storage. The groups have combined expertise in quantum chemistry, molecular dynamics and Monte Carlo simulations, distributed and high performance computing, and coarse-graining methods. The department also houses the University's Center for Molecular and Materials Simulations and participates in the University-wide interdisciplinary Center for Simulation and Modeling.