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News

Travis tutorial on a CP2K workshop: On August 27–29, 2018, a CP2K user workshop with the topic "Computational Spectroscopy" will take place at the Paderborn Center for Parallel Computing. There will be an introduction into "Vibrational Spectroscopy with TRAVIS".

Link to the workshop


The group of Prof. Barbara Kirchner is engaged in the "11. Bonner Wissenschaftsnacht" (11th Bonn Science Night).

On Friday, 18.05. from 6 pm to midnight there will be a presentation in the main building of the University Bonn (Säulenhalle) with the topic: Molecular Cinema: visualizing computer chemistry cycles.

More informations ...


The Saxon Academy of Sciences in Leipzig awarded in its Spring Meeting on 13th April the Wilhelm Ostwald Medal 2018 to Prof. Dr. Dr. h.c. Sigrid Peyerimhoff for "Her Trend-Setting Work in Theoretical Chemistry and its Application"

More informations ...


Prof. Stefan Grimme has been elected as a member of the Leopoldina, the German National Academy of Sciences.

More informations ...


Dr. Oldamur Hollóczki has been 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)

Press release


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.

More informations ...


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.
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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.

More informations ....


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.


 

 
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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):
http://minkorrekt.de/minkorrekt-folge-104-problemmuschel

 

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

 

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