Theoretical Chemistry

Project/Program Description

We use electronic structure methods, master equations, and molecular dynamics to explore and interpret transformations at the atomic scale in molecular systems.

Impact Statement

Image of Theoretical Chemistry
Figure 1 The potential energy surface of the acetylene + acetylene reaction.

We are interested in chemical reactions and structural changes in molecules initiated both by collisions and by electromagnetic radiation. These processes often happen on complicated potential energy surfaces characterized by many interconnected wells, involve intramolecular and intermolecular energy transfer, and often couple multiple electronic states. Despite the intricate theoretical description needed to create predictive models for these systems and the relatively small time and length scales of our studies, our results have very important implications to real-world problems, such as air quality, engine performance, and catalysis.

POC: Judit Zádor