Theoretical and Computational Surface Chemistry
Our research focuses on the theory and simulation of molecular reactions on surfaces and in materials. We study the structure, composition, and reactivity of molecules interacting with solid surfaces. Using quantum mechanical simulation methods, such as Density-Functional Theory, our goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in heterogeneous catalysis, photochemistry and nanotechnology. Our method development efforts target the efficient simulation of nonadiabatic and quantum effects in large surface-adsorbate systems, complex surface nanostructures, and gas-surface dynamics.
Video of the Month
Azobenzene desorption from a silver surface involves complex dynamics determined by molecule-metal van-der-Waals interactions!
More details here.
Over the next years, the group will work towards developing new methods to simulate light-driven catalysis on metals. Check out the press release!
PostDoc positions are available now!
We just received funding for 2 PhD students to work on our ambitious simulation methodology for hot-electron chemistry. The goal will be to explore the role of nonadiabatic and quantum effects in hydrogen chemistry in fuel cells and at metal catalysts.