Mulliken Center for Theoretical Chemistry and Merck collaborate in a machine learning project. The three-year collaboration will focus on the development of new tools for computational chemistry modelling as well as new molecular representations.
Press release from the University of Bonn
How good is the networking between science and industry? An interview with Prof. Andreas Gansäuer and Prof. Barbara Kirchner is puplished in ChemCologne Compact.
The GDCh awards Prof. Sigrid Peyerimhoff the Erich Hückel Award 2022. Prof. Peyerimhoff is honored for "her fundamental development of quantum chemical methods for the calculation of molecular properties, for the elucidation of chemical reactions and for the analysis of molecular spectra, in particular for the development of the multi-reference approach in the configuration interaction method with selection and energy extrapolation including spin-orbit interaction".
Dr. Sebastian Spicher is awarded the Sigrid Peyerimhoff Promotion Prize 2022 of the AGTC.
The article Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts by Julius B. Stückrath, Thomas Gasevic, Markus Bursch, and Stefan Grimme was highlighted by Software for Chemistry & Materials (SCM).
We warmly congratulate Dr. Michael von Domaros (former student and awardee of the Geheimrat Dr. ter-Meer-Preis 2019 of the Universitätsgesellschaft Bonn) on being appointed to a tenure track professorship for Theoretical Chemistry at the University of Marburg.
The article r2SCAN-3c: A “Swiss army knife” composite electronic-structure method from Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes is one of the most read Features in JCP in 2021 so far.
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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 2010-2020. With Prof. Frank Neese (Professor in Bonn from 2006-2011, now Honorary Professor) there is another theoretician from Bonn on this list. |
We warmly congratulate Dr. Martin Brehm (former student and developer of TRAVIS) for receiving the Hellmann award 2021 for his achievments in spectroscopy.
https://brehm-research.de/hellmann
The article "[Cl@Si20H20]−: Parent Siladodecahedrane with Endohedral Chloride Ion" (https://pubs.acs.org/doi/10.1021/jacs.1c05598) on a collaboration with the group of Prof. M. Wagner (Frankfurt) with quantum chemical contributions by Markus Bursch, Andreas Hansen, Lukas Kunze and Stefan Grimme is highlighted on Chemistry World and ChemistryViews.
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 Phys. Chem. Chem. Phys. article "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 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.
Article:
https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.201900481
Cover:
https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.201901157
Author Profile:
https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.201901156
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)
Stairway to Sustainability - Research on recycling of industrial waste: A new video from the The European Training Network SOCRATES, in which Prof. Barbara Kirchner and Dr. Oldamur Hollóczki are involved, is online.
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 2000 € 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.
Dr. Christoph Bannwarth, a former PhD student of Prof. Stefan Grimme, will be honored with the CIC Advancement Award for Computational Chemistry 2019.
The article Strong Microheterogeneity in Novel Deep Eutectic Solvents by Vahideh Alizadeh, David Geller, Dr. Friedrich Malberg, Dr. Pablo B. Sánchez, Prof. Agilio Padua, and Prof. Barbara Kirchner has been selected as Cover Feature of Issue 14/2019 of ChemPhysChem.
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".
"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 zuviel für uns?" on www.faz.net
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,
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 2010-2020. With Prof. Frank Neese (Professor in Bonn from 2006-2011, now Honorary Professor) there is another theoretician from Bonn on this list.
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 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 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).
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 https://doi.org/10.1038/s41467-018-05210-8 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
Dr. Andreas Hansen from the group of Prof. Stefan Grimme was awarded a poster prize at the 16th ICQC in Menton, France.
https://icqc16.sciencesconf.org/
The article "How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems" by Johannes Ingenmey, Sascha Gehrke, and Prof. Barbara Kirchner has been chosen as Very Important Paper of ChemSusChem.
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".
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)
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.
A recent publication by Eva Perlt, Michael von Domaros, and Barbara Kirchner is being highlighted in various media.
More informations ...
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.
Coverage of the 50 year celebration of the Theoretical Chremistry 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 xtb@thch.uni-bonn.de for details.
A publication from Stefan Grimme and Stephan Ehrlich was highlighted at www.compchemhighlights.org.
Dr. Friedrich Malberg received a teaching award for the course "Mathematics for Chemists I" from the faculty of math and science.
Prof. Barbara Kirchner has accepted an invitation to join the Editorial Board of Topics in Current Chemistry.
Dr. Rebecca Sure, a former PhD student of Prof. Stefan Grimme, has been awarded a Sigrid Peyerimhoff prize for young scientist from the Collaborative Research Center 813 (Chemistry at Spin Centers).
Prof. Barbara Kirchner has been appointed to the Editorial Advisory Board of The Journal of Chemical Physics.
The 2006 paper of Stefan Grimme introducing the B97-D density functional and the D2 dispersion correction is highlighted in the December issue of C&En as "Most-cited chemistry papers published a decade ago".
Gerit Brandenburg is awarded the PhD price 2016 of the university society Bonn for the best thesis over all disciplines. The former group member of Stefan Grimme has currently a Feodor-Lynen project of the Alexander von Humboldt foundation at the University College London.
An article by Prof. Barbara Kirchner has been selected as inside front cover of Issue 21/2016 of ChemPhysChem.
An article by Henry Weber and Prof. Barbara Kirchner has been chosen as Very Important Paper of ChemSusChem.
Thomson Reuters (Web of Science) identified an article by Prof. Barbara Kirchner and Dr. Oldamur Hollóczki as highly cited paper.
An article by Sascha Gehrke and Dr. Oldamur Hollóczki has been selected as inside back cover of Issue 32/2016 of Phys. Chem. Chem. Phys.
An article by Dzmitry Firaha and Prof. Barbara Kirchner has been selected as inside front cover of Issue 13/2016 of ChemSusChem.
Dr. Andreas Hansen earned a certificate for professional teaching expertise on the university (NRW-Zertifikat "Professionelle Lehrkompetenz für die Hochschule").
Stefan Grimme has been in 2015 again identified by Thomson Reuters (Web of Science) as belonging to about 3000 (top 1%) world-wide most cited scientists (top about 300 in chemistry).
Prof. Stefan Grimme is awarded a Leibniz Prize 2015 for his ground-breaking research in theoretical chemistry which combines theory and application in an ideal manner.
The article by Christoph Bannwarth, Jakob Seibert, and Prof. Stefan Grimme is listed among the most original and most significant scientific findings published in Chirality (Chirality Editor's Choice).
Christoph Bannwarth from the group of Prof. Stefan Grimme was awarded a poster prize at the 8th MQM conference in Uppsala, Sweden.
An article about carbon dioxide absorption in ionic liquids from Dzmitry Firaha and Prof. Barbara Kirchner has been highlighted on Angewandte Chemie.
A Horizon 2020 proposal (within the EU Framework Programme for Research and Innovation) of Prof. Koen Binnemans in which Prof. Dr. Barbara Kirchner and Dr. Oldamur Hollóczki participated has reached the stage of Grant Agreement preparation.
Barbara Kirchner and Barbara Intemann have published a News and Views article in Nature Chemistry.
Stefan Grimme has been again elected as a member of the DFG Review Board (Fachkollegium) for Organic Molecular Chemistry.
Dr. Eva Perlt, a Postdoc in the group of Prof. Barbara Kirchner, has been awarded a Sigrid Peyerimhoff prize for young scientist from the Collaborative Research Center 813 (Chemistry at Spin Centers).
A publication from Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, and Andreas Hansen was highlighted at www.compchemhighlights.org.
J. Chem. Phys. has highlighted the article by Gerit Brandenburg, Tilo Maas, and Stefan Grimme as most innovative and influential in the field of chemical physics 2015 (JCP Editors' Choice for 2015).
An article about the design of ionic liquids as CO2 absorbents from the group of Prof. Barbara Kirchner has been highlighted on Nachrichten aus der Chemie.
A publication on Angew. Chem. from Stefan Grimme and Andreas Hansen was again highlighted at www.compchemhighlights.org.
Dr. Oldamur Hollóczki from group of Prof. Barbara Kirchner published an article which has been selected as back cover of issue 1, 2016 of Physical Chemistry Chemical Physics.
Christoph Bannwarth and Christoph Bauer from the group of Prof. Stefan Grimme each won a poster prize at the STC 2015 conference in Potsdam.
Stefan Grimme got the Karl-Ziegler Lectureship Award 2015 from the Max-Planck-Institut für Kohlenforschung Mülheim.
Two recent publications of the Grimme group (on Angew. Chem. and on Chem. Commun.) were highlighted at www.compchemhighlights.org.
A paper of the group of Prof. Barbara Kirchner has been selected as a hot paper of Angewandte Chemie.
Barbara Kirchner has edited together with Frank Neese a special issue on theoretical chemistry in Physical Chemistry Chemical Physics which is dedicated to "giving the younger generation of theoretical chemistry a forum".
Dzmitry Firaha from the group of Prof. Barbara Kirchner has been selected as a participant of the 65th Lindau Nobel Laureate Meeting.
A paper of the group of Prof. Barbara Kirchner has been selected for one of the images to be used on the cover of the October 2014 issue of the Journal of Chemical & Engineering Data.
Stefan Grimme has been identified by Thomson Reuters (Web of Science) as belonging to about 3000 (top 1%) world-wide most cited scientists (top about 200 in chemistry) in 2014.
A paper of the group of Prof. Stefan Grimme has been selected as a "Angewandte Top Beitrag".
For his Master's thesis, Christoph Bannwarth, Ph.D. student in the group of Prof. Stefan Grimme, has been awarded the Friedrich-Wilhelm-Preis 2013 by the RWTH Aachen University.
The CPMD-Meeting 2013 in Leipzig has been organized by the group of Prof. Barbara Kirchner.
At the 50th meeting of the International Academy of Quantum Molecular Science (IAQMS) in Menton (France), Prof. Stefan Grimme was elected as a regular member, joining a distinguished group of worldwide recognized Quantum- and Theoretical Chemists.
Prof. Stefan Grimme has been appointed as a member of the Kuratorium of the Angew. Chem.
The communication "Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts", a collaboration by the groups of Prof. Doug W. Stephan (University of Toronto) and Prof. Stefan Grimme, has been chosen as "Hot Paper" in Angewandte Chemie (DOI: 10.1002/anie.201303166).
The two most cited papers in the first volumes of the new theoretical chemistry review journal WIREs Comput. Mol. Sci. have been written by Prof. Stefan Grimme (on dispersion corrections in DFT) and Prof. Frank Neese (on the ORCA program system).
Frank Neese, Director of the Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, has been appointed as Honorary Professor of Theoretical Chemistry at the University of Bonn .
Dr. Immanuel Gadaczek has been awarded the "Geheimrat Dr. ter-Meer-Preis" 2013 of the Universitätsgesellschaft Bonn for his Ph.D thesis in the group of Prof. Thomas Bredow.
The article "Estimating the Hydrogen Bond Energy" of Katharina Wendler, Jens Thar, Stefan Zahn,and Barbara Kirchner (DOI: 10.1021/jp103470e) is one of the top most read articles in 2012 from The Journal of Physical Chemistry A.
Prof. Barbara Kirchner accepted a professorship for Theoretical Chemistry at the University Bonn.
Prof. Thomas Bredow has been awarded a Lehrpreis of the University Bonn.
For his outstanding work on ab initio and density functional methods for large molecules Prof. Stefan Grimme has been awarded the WATOC 2013 Schrödinger Medal.
On July 15th, 2011, the University of Ulm awarded a honorary doctorate to Prof. em. Dr. Sigrid D. Peyerimhoff.
Press release by the idw
Prof. Frank Neese left the University of Bonn on June 30th, 2011, and is now Director of the Max-Planck-Institut for Bioinorganic Chemistry in Mülheim an der Ruhr. His successor is Prof. Stefan Grimme from the University of Münster starting October 1st, 2011.