Prof. Dr. Notker Rösch


Theoretical Chemistry



Academic Career and Research Areas

Prof. Rösch’s research focuses on the development and application of quantum chemistry methods to explain a wide range of chemical and physical questions. His work involves investigating complex systems, such as metal clusters, adsorbates on metal and oxide surfaces and in zeolite cavities, heterogeneous and homogeneous catalytic reaction systems and actinide complexation and sorption. In addition, he has been developing the ParaGauss density functional program since 1994. This uses relativistic density functional methods and embedding processes for systems on surfaces and in solution. After studying physics and mathematics, Prof. Rösch completed his doctorate in theoretical chemistry. A German Research Foundation (DFG) grant enabled him to work at MIT and Cornell University, USA.

He has been a professor at TUM’s chemistry department since 1980. He has acted as spokesman for the DFG’s Collaborative Research Center 338 “Adsorption at Solid Surfaces”. As a visiting professor, he has lectured at universities in the USA, New Zealand, Thailand and several European countries. Prof. Rösch has been Director of TUM’s Catalysis Research Center since its foundation in 2008.


Kremleva A, Krüger S, Rösch N: “Quantum chemical modeling of uranyl adsorption on mineral surfaces”. Radiochim. Acta. 2010; 98; 635-646.

Neyman KM, Mohammad AB, Lim KH, Yudanov IV, Bron M, Claus P, Rösch N: “Mechanism of selective hydrogenation of α,β-unsaturated aldehydes on silver catalysts”. J. Phys. Chem. C 2009; 113(30): 13231-13240.


Yudanov IV, Matveev AV, Neyman KM, Rösch N: “How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts”.  J. Am. Chem. Soc. 2008; 130(29): 9342-9352.


Matveev AV, Rösch N: “Atomic approximation to the projection on electronic states in the Douglas-Kroll-Hess Approach to the relativistic Kohn-Sham Method”.  J. Chem. Phys. 2008; 128(24): 244102-24414.


Vayssilov GN, Gates BC, Rösch N: “Oxidation of supported rhodium clusters by support hydroxy groups”. Angew. Chem. Int. Ed. 2003; 42(12): 1391-1394.