Mulliken Center for Theoretical Chemistry and Merck collaborate in a machine learning project. The three-year collaboration will focus on the development of new tools for computational chemistry modelling as well as new molecular representations.

Press release from the University of Bonn

Press release from Merck

How good is the networking between science and industry? An interview with Prof. Andreas Gansäuer and Prof. Barbara Kirchner is puplished in ChemCologne Compact.  

Link to ChemCologne Compact

The GDCh awards Prof. Sigrid Peyerimhoff the Erich Hückel Award 2022. Prof. Peyerimhoff is honored for "her fundamental development of quantum chemical methods for the calculation of molecular properties, for the elucidation of chemical reactions and for the analysis of molecular spectra, in particular for the development of the multi-reference approach in the configuration interaction method with selection and energy extrapolation including spin-orbit interaction".

Press release from the GDCh

Dr. Sebastian Spicher is awarded the Sigrid Peyerimhoff Promotion Prize 2022 of the AGTC.

The article Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts by Julius B. Stückrath, Thomas Gasevic, Markus Bursch, and Stefan Grimme was highlighted by Software for Chemistry & Materials (SCM).

We warmly congratulate Dr. Michael von Domaros (former student and awardee of the Geheimrat Dr. ter-Meer-Preis 2019 of the Universitätsgesellschaft Bonn) on being appointed to a tenure track professorship for Theoretical Chemistry at the University of Marburg.


The article r2SCAN-3c: A “Swiss army knife” composite electronic-structure method from Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes is one of the most read Features in JCP in 2021 so far.

Prof. Stefan Grimme is again identified as a "Highly Cited Researcher" by the Web of Science Group: "Recognizing the true pioneers in their fields over the last decade, demonstrated by the production of multiple highly-cited papers that rank in the top 1% by citations for field and year in the Web of Science™. Of the world’s scientists and social scientists, Clarivate™ Highly Cited Researchers truly are one in 1,000."  The analyzed period covers the decade 2010-2020. With Prof. Frank Neese (Professor in Bonn from 2006-2011, now Honorary Professor) there is another theoretician from Bonn on this list.

Press release from the Web of Science Group

Press release from the University of Bonn

We warmly congratulate Dr. Martin Brehm (former student and developer of TRAVIS) for receiving the Hellmann award 2021 for his achievments in spectroscopy.

The article "[Cl@Si20H20]: Parent Siladodecahedrane with Endohedral Chloride Ion" ( on a collaboration with the group of Prof. M. Wagner (Frankfurt) with quantum chemical contributions by Markus Bursch, Andreas Hansen, Lukas Kunze and Stefan Grimme is highlighted on Chemistry World and ChemistryViews.

Our former longtime colleague Dr. Bernd Nestmann died on January 16, 2021.
An obituary (in German)

Markus Bursch from the group of Prof. Stefan Grimme was awarded the Sigrid Peyerimhoff Research Prize of the Bonn University Foundation.

Press release from the University of Bonn

Prof. Sigrid Peyerimhoff established an endowment fund for the promotion of young scientists from the Department of Chemistry of the University of Bonn. There are two prizes awarded each year:

  1. Sigrid Peyerimhoff Promotion Award with a prize-money of 2000 € for an outstanding master's thesis in Chemistry.
  2. Sigrid Peyerimhoff Research Award with a prize-money of 3000 € for an outstanding publication in the field of Physical and Theoretical Chemistry.

Further information can be found in the press release of the University of Bonn.

Prof. Barbara Kirchner has been honored with the Lynden-Bell Award 2019. The price is awarded in "recognition of a working life trajectory in ionic liquids".

News Archive


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Three professorships are located at the Mulliken Center for Theoretical Chemistry:


Stefan Grimme Prof. Dr. Stefan Grimme: The Grimme group focuses on the development and application of efficient computational methods. Key areas are thermodynamics and mechanisms of organic reactions, biological systems, and the computation of spectra. Close cooperation with chemists from all areas makes the prediction and rationalization of experimental results possible.
b_kirchner.jpeg Prof. Dr. Barbara Kirchner: The Kirchner group models large and complex systems involving mainly liquids and their interfaces with a broad range of applications in f.e. energy devices or in finding sustainable answers to chemical solvent problems. This is tackled from different theoretical methods chosen and optimized to model natural processes as accurately as possible at the molecular level. The focus is on the quantum cluster equilibrium method, ab initio and traditional molecular dynamics simulations, and the development of tools for analyzing trajectories.
bredow_26032018.jpg Prof. Dr. Thomas Bredow: The Bredow group focuses on the application of solid-state quantum-chemical methods for studies of crystalline solids and surfaces. Key areas are ion diffusion processes in battery materials and adsorption processes in heterogeneous catalysis.

Dr. Oldamur Hollóczki is head of a junior research group. Prof. Dr. Frank Neese, MPI director of the Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, is associated as honorary professor. Prof. Dr. Sigrid Peyerimhoff is active as professor emeritus.