Prof. Dr. Wolfgang Domcke


Theoretical Chemistry
Professor emeritus since October 1, 2013



Academic Career and Research Areas

The main focus of Prof. Domcke’s research is the calculation of photoinduced chemical dynamics of polyatomic molecules. The chosen methods include the ab initio calculation of electronic potential energy surfaces, the description of quantum-mechanical wave packet dynamics and molecular spectra. In particular, this concerns time-resolved spectra of ultra-fast photochemical processes. The main objectives are to gain an understanding of the photostability of biomolecules and of the elementary processes involved in splitting water with sunlight.

After studying physics at TUM and remaining there to complete his doctorate in theoretical physics, he qualified as a lecturer at the Faculty of Physics of the University of Freiburg in Breisgau. After a period at the California Institute of Technology, he became assistant professor of theoretical chemistry at the University of Heidelberg, associate professor at TUM (1986-1995) and full professor at Heinrich Heine University, Düsseldorf. Since 1999, he has held the Chair of Theoretical Chemistry at TUM. Prof. Domcke is a member of the International Academy of Quantum Molecular Science and a Fellow of the Royal Society of Chemistry. He has written approximately 350 scientific publications, Hirsch index 61 (2010).


  • Copernicus Award (2008)
  • The Löwdin Lectures, University of Uppsala (2007)
  • Commemorative Medal of the Faculty of Mathematics and Physics, Charles University, Prag (2003)

Gelin MF, Chen L, Domcke W. “Equation-of-motion methods for the calculation of femtosecond time-resolved four-wave-mixing and N-wave-mixing signals. Chem. Rev. 2022, 122: 17339.


Domcke, W, Sobolewski AL, Schlenker CW. “Photooxidation of water with heptazine-based molecular photocatalysts: Insights from spectroscopy and computational chemistry”. J. Chem. Phys. 2020, 153: 100902.


Ehrmaier J, Rabe EJ, Pristash SR, Corp KL, Schlenker CW, Sobolewski AL, Domcke W. “Singlet-triplet inversion in heptazine and in polymeric carbon nitrides”. J. Phys. Chem. A 2019, 123: 8099.


Marchetti B, Karsili TNV, Ashfold MNR, Domcke W. “A bottom-up, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs”. Phys. Chem. Chem. Phys. 2016, 18: 2007.


Domcke W, Yarkony DR. “Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics”. Annu. Rev. Phys. Chem. 2012, 63: 325.


Sobolewski AL, Domcke W. “Computational studies of the photophysics of hydrogen-bonded molecular systems”. J. Phys. Chem. A 2007, 111: 11725.