Graeme Henkelman

Graeme Henkelman is a professor of chemistry at The University of Texas at Austin and holds the George W. Watt Centennial Professorship. He earned a bachelor's degree in physics from Queen’s University in Canada and a Ph.D. in chemistry from the University of Washington in 2001. Following a postdoctoral appointment at Los Alamos National Laboratory, he joined the UT Austin faculty in 2004. Henkelman is known for developing computational methods used to model chemical reactions and materials, with applications in energy technologies such as catalysts and batteries.

The Henkelman group develops computational methods to study kinetic processes at the atomic scale. The group's research focuses on surface growth, diffusion in solids and reactions at surfaces. To investigate chemical reactions, researchers use electronic structure methods to model atomic interactions. Because these calculations can be computationally intensive, the group also develops and applies empirical potentials that enable the study of larger systems and more complex phenomena. Through these computational approaches, the group seeks to understand the dynamics of chemical systems over experimental time scales.

One area of interest is catalysis at nanoparticles, where material properties can differ significantly from those of bulk materials. The group investigates why certain metals become catalytically active at the nanoscale and uses these insights to advance the design of new and improved catalysts.