Computational Catalysis Research Lab

Welcome to the Computational Catalysis Research Lab, directed by Dr. Joe Gauthier. We use electronic structure theory, molecular simulation, and machine learning to understand chemical reactions at interfaces. Our work spans electrochemistry, heterogeneous catalysis, materials science, and data science, with the goal of uncovering structure-property relationships that govern catalyst performance and leveraging these insights to design improved materials in-silico.

We are looking for motivated graduate and undergraduate students to join our team. If you are interested in applying for a position, please email Joe Gauthier.