Koehn group (theoretical chemistry)

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

PhD Candidate in quantum chemistry (278574) | NTNU - Norwegian University of Science and Technology Job title: PhD Candidate in quantum chemistry (278574), Employer: NTNU - Norwegian University of Science and Technology, Deadline: Sunday, April 27, 2025

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 Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Although a comprehensive understanding of spin-phonon relaxation has been achieved for m...

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/...

Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets Nature Communications - Four-coordinate cobalt(II) complexes possess high energy barriers toward inversion of the magnetic moment, but not the magnetic bistability needed for magnetic data storage....

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

ECMolS 2025 Conference | LinkedIn This is the official LinkedIn event page of the 4th European Conference on Molecular Spintronics (ECMolS 2025) to be held from 2nd to 4th June, 2025 at Trinity College Dublin, Ireland. Following the ...

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....

Hochschulen und Forschungsinstitutionen verlassen Plattform X - Gemeinsam für Vielfalt, Freiheit und Wissenschaft

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.

Professorship (W3) „Inorganic Coordination Chemistry" - Stuttgart, Baden-Württemberg (DE) job with Universität Stuttgart | 12832718 University of Stuttgart Faculty of Chemistry   Professorship (W3) „Inorganic Coordination Chemistry” Institute of Inorganic Chemistry | to be appoi...

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 🙂