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.
- A fully funded PhD Opening is available for October 2018 start! Find more information here.
- Are you aware of the URSS scheme for summer research projects with bursaries?
- MChem and CDT mini-projects coming up in 2018!
- General inquiries for research opportunities at the Master's, PhD and PostDoc level are always welcome. Contact us via Email!
Video of the Month
Azobenzene desorption from a silver surface involves complex dynamics determined by molecule-metal van-der-Waals interactions!
More details here.
We welcome Sam Hall, who joins the group as an MAS-CDT project student to work on metal-hydride formation!