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Chemistry Computational Surface Chemistry – Maurer Group

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!

Research Opportunities

  • 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!


Wed 03 Jan '18
...and another JPCL accepted!

The new year starts with an accepted paper in JPCL on the topic of predicting crystal polymorphism with dispersion-corrected tight-binding methodology.
This is a collaboration with the Tkatchenko group (Uni Lux) and Gerit Brandenburg (UCL).

Mon 11 Dec '17
Early X-mas present: Paper accepted in JPCL!

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!

Wed 22 Nov '17
2 Visitors have joined for collaboration projects: Dr Balint Aradi and Dr. Chiara Panosetti

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!