Prof. Dr. Karsten Reuter


Theoretical Chemistry



Academic Career and Research Areas

Prof. Reuter’s (b. 1970) research activities focus on a quantitative modeling of materials properties and functions. He specifically works on multiscale models that combine predictive-quality first-principles techniques with coarse-grained methodologies to achieve microscopic insight into the processes in working catalysts and energy conversion devices. For this, he unites methods and concepts from the disciplines of physics and chemistry as well as materials science and engineering.

Prof. Reuter studied physics at the Friedrich Alexander University in Erlangen-Nuremberg. He did his doctoral studies on theoretical surface physics in Erlangen, Madrid and Milwaukee. Following research experiences at the Fritz Haber Institute of the Max Planck Society (MPG) and the FOM Institute in Amsterdam, he completed his lecturer training at the Free University Berlin in 2005. Prior to his appointment as a full professor at TUM (2009), he headed an independent MPG junior research group. He recently held visiting professorships at Stanford (2014) and the Massachusetts Institute of Technology (2018).


  • Spokesperson of the Excellence cluster e-conversion TUM (since 2019)
  • Vice chairperson of the DPG Surface Science Division (since 2018)
  • Frontiers Award, MPI for Chemical Energy Conversion (2018)
  • MPG Independent Junior Group Award (2005)
  • DFG Fellowship, FOM Inst. for Atomic and Molecular Physics, Amsterdam, The Netherlands (2002)

Oberhofer H, Reuter K, Blumberger J: “Charge transport in molecular materials: an assessment of computational methods”. Chemical Reviews. 2017; 117 (15): 10319-57.


Luntz AC, Voss J, Reuter K: “Interfacial challenges in solid-state Li ion batteries“. Journal of Physical Chemistry Letters. 2015; 6: 4599-4604.


Meyer J, Reuter K: “Modeling heat dissipation at the nanoscale: An embedding approach for chemical reaction dynamics on metal surfaces”. Angewandte Chemie Int. Ed. 2014; 53: 4721-4.


Matera S, Maestri M, Cuoci A, Reuter K: “Predictive-quality surface reaction chemistry in real reactor models: Integrating first-principles kinetic Monte Carlo simulations into computational fluid dynamics”. ACS Catalysis. 2014; 4: 4081-92.


Reuter K, Frenkel D, Scheffler M: “The steady-state of heterogeneous catalysis studied with first-principles statistical mechanics”. Physical Review Letters. 2004; 93 (11): 116105 (4 pages).