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This week #ChemSciPicks highlights this work from P. Pracht and S. Grimme. Using quantum mechanical methods, they show that calculation of absolute molecular entropies and heat capacities can be made simple! Read for free here http://ow.ly/Q4A650Eob9H.
An artikel about this paper from Chemistry World: https://www.chemistryworld.com/news/easy-and-efficient-entropies-for-everyone/4013511.article.
The publication TRAVIS — A free analyzer for trajectories from molecular simulation by M. Brehm, M. Thomas, S. Gehrke, and Prof. B. Kirchner is in the TOP 5 of most read 2020 articles of the Journal of Chemical Physics (4,846 downloads).
Our former longtime colleague Dr. Bernd Nestmann died on January 16, 2021.
An obituary (in German)
Tom Frömbgen from the group of Prof. Barbara Kirchner was awarded for his Bachelor's degree by the German Chemical Society in Bonn.
"Wer bezahlt die rettende Idee?"
Dr. Oldamur Hollóczki published a newspaper article which deals with patents and pharmaceutical industry in the Frankfurter Allgemeine Zeitung (FAZ).
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 2009-2019. 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
A talk of Dr. Oldamur Holloczki about nanoplastic can be found on microsoftstream.com:
Link to the talk
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
"Getting the Best out of Ionic and Molecular Liquid Simulations" - A talk from Prof. Barbara Kirchner on the ATOMS seminar of the Federal University of Rio de Janeiro, Brasil is online.
Link to the talk on youtube.com
Prof. Barbara Kirchner is chosen as editor of Chemical Physics.
"Getting the best out of calculations of solvents" - A talk from Prof. Barbara Kirchner on the PAThlestra seminar, CICECO Aveiro Institute of Materials University of Aveiro, Portugal is online.
Link to the talk on youtube.com
Jan Blasius from the group of Prof. Barbara Kirchner will be honored by the division Computers in Chemistry (CIC) of the German Chemical Society (GDCh) with the 2020 CIC Award for the best master thesis in the field of computational chemistry.
The awards ceremony takes place on the (virtual) 16th German Conference on Cheminformatics (GCC).
Eva Perlt, a former postdoc of the group of Prof. Barbara Kirchner is now in the Turbomole developer team: https://aip.scitation.org/doi/10.1063/5.0004635
The article "A generally applicable atomic-charge dependent London dispersion correction" by Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, and Prof. Stefan Grimme was identified as Highly Cited, Highly Read Research in Theoretical Methods, Algorithms, and Applications by the Journal of Chemical Physics.
The publication "Extension and evaluation of the D4 London-dispersion model for periodic systems" by Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert, and Prof. Stefan Grimme is chosen as a 2020 HOT PCCP article.
The articles "Can Nanoplastics Alter Cell Membranes?" by Oldamur Hollóczki and Sascha Gehrke and "Strong Microheterogeneity in Novel Deep Eutectic Solvents" by Vahideh Alizadeh , David Geller, Friedrich Malberg, Pablo B. Sánchez, Prof. Agilio Padua and Prof. Barbara Kirchner are among the top 10% most downloaded papers from 2018-2019 of ChemPhysChem.
The article "Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods" by Sebastian Dohm, Markus Bursch, Andreas Hansen and Prof. Stefan Grimme is highlighted on compchemhighlights.org.
The recent publication "Automated exploration of the low-energy chemical space with fast quantum chemical methods" by Philipp Pracht, Fabian Bohle and Prof. Stefan Grimme is highlighted on Chemistry World.
Linkt to the Chemistry World story
Prof. Stefan Grimme was chosen to give the 37th Robert S. Mulliken Lecture at the University of Georgia in Athens, Georgia (USA).
A paper of Dr. Oldamur Hollóczki and Sascha Gehrke, entitled "Can Nanoplastics Alter Cell Membranes?", is highlighted on the front cover of ChemPhysChem.
Prof. Stefan Grimme is a "Highly Cited Researcher": The Web of Science announced that Prof. Stefan Grimme is again a member "the world's most influential researchers of the past decade, demonstrated by the 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 2008-2018. 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
Prof. Stefan Grimme is appointed Max Planck Fellow at the MPI für Kohlenforschung in Mühlheim an der Ruhr.
Press release from the MPI für Kohlenforschung
Press release from the University of Bonn
Dr. Michael von Domaros has been honored with the Geheimrat Dr. ter-Meer-Preis 2019 of the Universitätsgesellschaft Bonn for his Ph.D thesis in the group of Prof. Barbara Kirchner.
Press release from the University of Bonn
Acceptance Speech (mp4 file, 120 MB)
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:
- Sigrid Peyerimhoff Promotion Award with a prize-money of 2000 € for an outstanding master's thesis in Chemistry.
- 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".
