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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Coverage on our research

The article “Predicting the Ionic Product of Water” published in Scientific Reports by Eva Perlt, Michael von Domaros, and Barbara Kirchner is the first topic in the current episode of one of the most popular German science podcasts (MethodischInkorrekt):


In addition, the article is being featured on various news pages and journals: