Graeme Henkelman is an associate professor in the Department of Chemistry and Biochemistry and is affiliated with the Center for Computational Molecular Sciences at the Oden Institute for Computational Engineering & Sciences at UT Austin. He earned his Ph.D. in theoretical chemistry from the University of Washington.
Research in the Henkelman group focuses on understanding atomic scale dynamics at surfaces and in materials. One of the important challenges in theoretical chemistry is bridging the gap between the fast time scale on which atoms move and the human time scale on which interesting dynamics take place. The group works to develop computational methods to extend the time scale of dynamics simulations.
These computational methods are being used to better understand and help design new materials for energy conversion and storage. In many cases, slow kinetics in existing materials limit the potential of alternative energy sources. For example, we need to replace platinum with a better and less expensive catalyst in fuel cells to efficiently convert chemical to electrical energy. Another example is the need for battery materials with a higher energy and power density for vehicle applications.
The Henkelman group collaborates with chemists, material scientists, and engineers to model existing materials, understand limitations in function at the atomic scale, and then use computational tools to search for alternatives. He is the recipient of an ICES Moncrief Grand Challenge Award.