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

 "How much plastic is too much for us?"  Dr. Oldamur Hollóczki published a newspaper article which deals with the environmental problems caused by plastic in the Frankfurter Allgemeine Zeitung (FAZ). Link to the article "Wieviel Plastik ist zu viel für uns?" on

 The article Simplifed DFT methods for consistent structures and energies of large systems  by Eike Caldeweyher and Jan Gerit Brandenburg was chosen as January 2019 Psi-k Highlight.

 The J. Chem. Eng. Data article A Cluster Approach for Activity Coefficients: General Theory and Implementation by Johannes Ingenmey, Jan Blasius, Gwydyon Marchelli, Alexander Riegel and Prof. Barbara Kirchner has been selected as open acces ACS Editors' Choice article. 

 Prof. Stefan Grimme is a "Highly Cited Researcher“: Clarivate Analytics identified Stefan Grimme as a member of "an elite group recognized for exceptional research performance demonstrated by production of multiple highly cited papers that rank in the top 1% by citations for field and year in Web of Science."  The analyzed period covers the decade 2006-2016. With Prof. Frank Neese (Professor in Bonn from 2006-2011, now Honorary Professor) there is another theoretician from Bonn on this list.

Press release University of Bonn

The article Spontaneous Substitutions at Phosphorus Trihalides in Imidazolium Halide Ionic Liquids: Grotthuss Diffusion of Anions? by Dr. Oldamur Hollóczki et. al. has been chosen as inside front cover of Chemistry - A European Journal.

Prof. Sigrid Peyerimhoff was awarded the Alexander-von-Humboldt-Medal 2018 by the Association of German Natural Scientists and Physicians (Gesellschaft Deutscher Naturforscher und Ärzte,  GDNÄ).

Press release GDNÄ

The article (L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions, Phys.Chem.Chem.Phys. (2017), 19, 32184-32215. DOI: 10.1039/c7cp04913g) by Lars Goerigk, Andreas Hansen, Stefan Grimme and co-workers indicated as hot paper received enough citations in March/April 2018 to place it in the top 0.1% of papers in the academic field of Chemistry.

Dr. Friedrich Malberg earned a certificate for professional teaching expertise for universities (NRW-Zertifikat "Professionelle Lehrkompetenz für die Hochschule") for his project Path to Math - Das Integral der Notwendigkeit vom 1. Semester bis zum Bachelor über die Zeit ist gleich Spaß.

Dr. Andreas Hansen and Prof. Stefan Grimme together with scientists from the Universities of Siegen, Soochov (China), Beijing (China), Buffalo (USA), Texas at El Paso (USA), and the IWF (Dresden) discovered a new diuranium carbide cluster (U=C=U) that has been stabilized and encapsulated in an Ih(7)-C80 nanocontainer. The article in Nature Communications is online and open access.

The article How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems by Johannes Ingenmey, Sascha Gehrke and Prof. Barbara Kirchner has been selected as inside front cover of Issue 12/2018 of ChemSusChem.

Ménage à trois of molecules: Dr. Oldamur Hollóczki and Sascha Gehrke propose in Chem. Eur. J. (Link to the article) a new intermediate in N-heterocyclic carbene organo-catalysis.

Press release University of Bonn

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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.
Thomas Bredow 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.