Welcome to the Gezelter Laboratory at the University of Notre Dame

We are located in the Department of Chemistry and Biochemistry at the University of Notre Dame. Our laboratory studies how complex physical behavior emerges from simple interactions between molecules. The primary tool we have for exploring emergent behavior is molecular simulations. Most of our work involves creating new algorithms that allow computers to probe the dynamics of chemical systems in interesting ways. We apply our new methods to study dynamics and transport at the boundaries between dissimilar materials and phases of matter. Simulations are complemented by analytical statistical mechanics and by collaboration with other experimental and theoretical groups.

We aim to understand the underlying molecular features that lead to energy and mass transport across interfaces, particularly at the surfaces of metallic catalysts and nanoparticles. We also have deep interests in the behavior of the environmentally-important interface between ice and water. Visit the Research page to learn more.


We gratefully acknowledge the support of the National Science Foundation (NSF), the Camille & Henry Dreyfus Foundation, the Alfred P. Sloan Foundation, and the University of Notre Dame.




University of Notre Dame College of Science