Welcome to the Theoretical Chemistry Group
News
- This year's HUMMR hackathon was going down in Burg/Spreewald. It was remarkably productive while we could still enjoy ourselves in a very nice location.
- New Paper out!
Congratulations, Mihkel, the long-awaited nuclear gradients paper is out.
https://pubs.acs.org/doi/10.1021/acs.jctc.5c00021
- New Paper out!
Congratulations, Leon, on your paper about local structure of a biomimetic Cu cage complex.
https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202500533
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New paper out!
Congratulations, Mihkel and Esma, on your paper about a the electronic structure of a strongly correlated Mn dimer. https://pubs.acs.org/doi/10.1021/jacs.4c14543
***Press release***
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Congratulations Dr. Ugandi!
Congratulations, Mihkel, on an excellent dissertation and defense on the "Implementation of multiconfigurational quantum chemistry methods".
July 2024
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Welcome back Lucas!
After his guest visit in 2022, Dr. Lucas Welington de Lima rejoins the group as Postdoc, investigating the interactions and reactions between water and mixed metal oxide clusters in the gas phase. This study will be conducted in collaboration with the research teams led by Prof. Dr. Dr. h.c. Joachim Sauer and Prof. Dr. Knut R. Asmis.
October 2024
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Dissertation defended!
Congratulations, Esma on an excellent defense. We wish you all the best for your future @NOMAD Lab, Dr. Boydas.
July 2024
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New Paper out!
Congratulations, Esma, on your paper about modelling X-Ray absorption spectra of transition metal phtalocyanines. https://pubs.rsc.org/doi.org/10.1039/D4CP01900H
July 2024
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New Paper out
Finally, the second article by Tina and Michael Roemelt was accepted. https://pubs.rsc.org/doi.org/10.1039/D4CP00967C
June 2024
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New Paper out!
Congratulations, Gurjot, on your paper about the electronic and geometric structure of two interconvertible Cobalt–Oxygen TAML compounds. https://pubs.acs.org/doi/10.1021/jacs.3c14346
May 2024
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Bachelor Thesis defended!
We congratulate Eugenio to the very succesful defence of his bachelor's thesis.
April 2024
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HUMMR-Hackathon 2024
The first of hopefully many HUMMR-hackathons in Warnemünde was a blast.
March 2024
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New Paper out!
Congratulations, Philipp, on your paper about selectively crystallized Bis(disiloxido)ferrate(II) allogons and their properties https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202303614
December 2023
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Congratulations, Eric, on being accepted for the Walter Benjamin Programme of the DFG
The research project aims at a microscopic understanding of thermal reaction mechanisms and molecular spin properties in polaritonic chemistry. Ab initio electronic structure methods will be developed for closed- and open-shell molecules strongly coupled to low-frequency optical cavities.
December 2023
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New Paper out!
Congratulations, Esma, on your paper about light-driven reduction of CO2
https://pubs.rsc.org/en/content/articlehtml/2023/sc/d3sc02679e
November 2023
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Welcome to the group, Dr. Eric Fischer.
Dr. Eric Fischer joins the Quantum Chemistry Group as a guest scientist for four month.
September 2023
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Presentation Award at the QBIC VI
Congratulations to Esma on winning the prize for the best oral presentation at the 6th Quantum Bio-Inorganic Chemistry Conference in Warsaw.
September 2023
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Congratulations, Mihkel, on your paper about spin-adapted heatbath-CI, August 2023.
https://onlinelibrary.wiley.com/doi/full/10.1002/jjc.27203
September 2023
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Good news: Our proposal for a new computer cluster has been accepted by the DFG
August 2023