Computational Catalysis and Materials Lab

We are a group of enthusiastic researchers, who are motivated by grand challenges in energy and environmental science. We contribute to the global effort of building a better and sustainable future with the assistance of our best helper: computer. We are passionate team players, whose success will contribute to the growth of the lab and revive the loudest cheers from the rest of the team. If you share our values, please stop by and have a coffee with us.

We focus on developing theoretical frameworks and computational methods to accelerate the discovery of materials. In particular, we are interested in catalytic materials and other functional materials that enable efficient chemical transformation and energy storage. Instead of doing wet chemistry, we run virtual experiments on High Performance Computing (HPC) clusters, where chemical reactions and materials are simulated at the atomic scale.