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
Hydrogen molecules dissociate during impingement on a metal surface. Red arrows show forces acting due to excitation of electron-hole pairs in the metal, so-called electronic friction forces!
- A fully-funded PhD position is available. More details here...
- Are you aware of the URSS scheme for 3rd year 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!
Our paper on "Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces" made it into The Journal of Physical Chemistry Letters.
This is a collaboration work with the groups of Victor Batista (Yale University) and Tim Lian (Emory University). Check it out!
During this week, Dr. Balint Aradi from the University of Bremen will join us as an
Institute of Advanced Study Residential Fellow to help the release of our Many Body Dispersion interface in the DFTB+ code.
At the same time, Dr. Chiara Panosetti from the Technical University of Munich will join us
as a recurring visitor as an Honorary Visiting Research Fellow.
Welcome to both!