Dr. Oldamur Hollóczki will be honored with an ADUC Prize 2018. The ADUC Prizes are awarded by the Association of German University Professors in Chemistry (ADUC) to outstanding early-career researchers who are establishing an independent research programm.

(Article in Angewandte Chemie)

The Phys. Chem. Chem. Phys. article "A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions" (DOI: 10.1039/C7CP04913G) by Lars Goerigk, Andreas Hansen, Christoph Bauer, Stephan Ehrlich, Asim Najibi, and  Stefan Grimme has been highlighted by the Editors as 2017 PCCP HOT Article.

Calculating NMR spectra for complicated molecules: A team around Prof. Stefan Grimme and Prof. Frank Neese presents in Angewandte Chemie a composite procedure with which NMR spectra of larger molecules with 100 to 200 atoms can be calculated fully automatically and non-empirically.

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Are there carbenes in N-heterocyclic carbene organo-catalysis? Dr. Oldamur Hollóczki and Sascha Gehrke  propose a new mechanism for carbene catalysis in Angewandte Chemie.

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A recent publication by Eva Perlt, Michael von Domaros, and Barbara Kirchner is being highlighted in various media.

Predicting the Ionic Product of Water: Dr. Eva Perlt, Michael von Domaros and Prof. Barbara Kirchner together with chemists from the Universities of Rostock and Wisconsin-Madison (USA) examined the spontaneous dissociation of water into ions for the first time with a computer. Their study sheds light on a reaction without which there would probably be no life. The article in Scientific Reports (DOI: 10.1038/s41598-017-10156-w) is is online and open access.

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Coverage of the 50 year celebration of the Theoretical Chemistry in the Generalanzeiger Bonn.

Dr. Martin Thomas, a former PHD student of Prof. Barbara Kirchner, was honored with the excellence award of the VAA Stiftung.

Zero time to Waste: A video of the ETN-SOCRATES (Zero Waste) in which Prof. Dr. Barbara Kirchner and Dr. Oldamur Hollóczki participate as supervisor is online.

TRAVIS is included as a commandline tool in the ADF Modeling Suite.

The xtb program can be obtained freely for academic use upon request. Please contact for details.

A publication from Stefan Grimme and Stephan Ehrlich was highlighted at

Dr. Friedrich Malberg received a teaching award for the course "Mathematics for Chemists I" from the faculty of math and science.


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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 Institute for Chemical Energy Conversion, Mülheim an der Ruhr, is associated as honorary professor. Prof. Dr. Sigrid Peyerimhoff is active as professor emeritus.