@koehngroup
Andreas Köhn's research group at the University of Stuttgart develops quantum chemical methods (in particular in coupled-cluster theory) and investigates open-shell systems; we also love scientific visualization in augmented reality
Julia proudly wearing wearing the doctoral cap, fondly handcrafted by her colleagues (not those on the picture, that is the examination committee).
Hurray, one more PhD! 😀 Congratulations to Julia!
The candidate (2nd from the right, still a bit exhausted) after the rigorosum, surrounded by the examiners.
A new PhD (actually a doctor rerum naturalis) is born! Congratulations, Patrik! 👨🎓🎉
Big thanks to the @pccp.rsc.org Editorial Board for selecting our recent article on spin-orbit coupling in multireference coupled-cluster theory (doi.org/10.1039/D5CP...) for the 2025 HOT PCCP articles list. We appreciate the distinction.
A group picture of (nearly) all University of Stuttgart participants.
@unistuttgart.bsky.social is presented at WATOC2025 in Oslo by @johanneskaestner.bsky.social group, Benjamin Stamm's group, Guntram Rauhut's group, and us. A very enjoyable meeting!
Scene showcasing the program package: An interactive hologram representation of a molecule in front of a computer screen.
We have now released Version 1.1.1 of chARpack (chemistry in Augmented Reality package). This includes precompiled binaries for Windows (Server App), Android (Client App on Quest 3), or Universal Windows (Client App on Hololens 2). Find it on github.com/KoehnLab/chA... and have some real 3D fun!
The graphical abstract published with that work. It shows the coupled-cluster exponential ansatz sailing from "the safe shores of single reference theory" to the "promised land of high-accuracy multireference theory" (the "cliffs of complexity" still to be by-passed). Maybe a bit silly, but we had to draw something :)
Now online (and open access): Our (personal) perspective on multireference coupled-cluster theory (with Robert Adam and Alex Waigum): See doi.org/10.1002/wcms...
Picture showing Tobias during his presentation at the CHI2025. The title slide is shown in the background: "Traversing Dual Realities: Investigating Techniques for Transitioning 3D Objects between Desktop and Augmented Reality Environments". There is also a picture on the title slide showing a user who "pulls" a molecule "out of the screen" into a 3D hologram representation. (That's the connection to chemistry, if you wonder.)
Tobias Rau has now presented his paper #CHI2025 and also received the paper award. If you look closely at the picture you see that also molecules are involved. Nice collaboration with @tisenberg.bsky.social and Michael Sedlmair and Benjamin Lee from VISUS @unistuttgart.bsky.social. Well done Tobias!
Table of contents graphic showing the relevant chemical structures of donor substituted trityl radicals. Additional Chlorine substituents at the trityl site increase the donor-acceptor angle and lead to larger quantum yields (increase from 4-27% to 16-59%).
Now online in Advanced Optical Materials: Nice work of the group of A. J. C. Kuehne (Ulm), in collaboration with @deschlerlab.bsky.social, A. Gross and our group (featuring Robert Toews). A new twist on radical emitters, so to say 🙂. Check it out at doi.org/10.1002/adom... @unistuttgart.bsky.social
... and after Easter, Tobias Rau from our group will fly to Japan to present the newest outcome from our collaboration:
There are some updates from our collaboration with @tisenberg.bsky.social and the team at VISUS @unistuttgart.bsky.social. This is a slightly older post by Tobias on a collaborative learning evironment based on our chARpack software, see also charpack.github.io
I have an open PhD position on the development of coupled cluster models for electronically open molecules🌟 Please share! #ERCCoG
www.jobbnorge.no/en/available...
The AgTC (Arbeitsgemeinschaft Theoretische Chemie) is joining the blue sky. We will post about theoretical and computational chemistry-related topics.
To find out more about us, visit agtc.univie.ac.at
#AgTC #TheoChem #CompChem
The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling
Out in ACS Central Science @acs.org
In collaboration with @koehngroup.bsky.social @agvsl.bsky.social & Sarkar
pubs.acs.org/doi/10.1021/...
David's, Julia's and Simon's excellent work on the electronic structure of a radical-bridged dinuclear single-molecule magnet has now been published in @naturecomms.bsky.social. rdcu.be/ecfil. Coll. @koehngroup.bsky.social and Biprajit Sarkar. @unistuttgart.bsky.social. @dfg.de. @mwk-bw.bsky.social
The 4th European Conference on Molecular Spintronics is coming to Dublin this year! Join us from the 2nd to the 4th of June @tcddublin.bsky.social #TCDSchoolOfPhysics 🧲⚛️🖥️
Follow us for news or click on the webpage below to see the programme and travel info! www.linkedin.com/events/ecmol...
👋Our department at the Technical University of Denmark is looking for an assistant/associate professor in *any* chemical discipline! 🧪🇩🇰
Check it out and feel free to get in touch 💬
👇
efzu.fa.em2.oraclecloud.com/hcmUI/Candid...
... and they do really well 😀
A happy group at the bowling center
Today's group seminar program: Classical mechanics (practical exercise 🙂)
Our new paper on multireference CC/CEPA hybrids is now out: doi.org/10.1002/jcc....
Starkes Signal!!
Über 60 dt. Hochschulen & Forschungsinstitutionen haben heute ihren Ausstieg bei X bekanntgegeben, s.u. #eXit
X sei nicht mehr vereinbar mit ihren Grundwerten: „Weltoffenheit, wissenschaftliche Integrität, Transparenz und demokratischer Diskurs.“
Liste der Beteiligten hier:
Thrilled to host @jwestermayr.bsky.social from uni Leipzig
for a talk at our institute today! We look forward to intensive discussions.
Hello chemical community here over where the skies are blue!
As our first post/tweet here, we would like to make you aware of the approaching closing date (6th Jan 25) for a professorship of coordination chemistry at our institute of inorganic chemistry in Stuttgart!
www.nature.com/naturecareer...
Happy New Year! We just created a new place to be here on this platform. More to come 🙂
