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#compchem in Germany 🚀 With contributions, stories, gossip from @TimStauch Sebastian Höfener Markus Bursch Lydia Schneider Lars Goerigk Ralf Tonner-Zech Christoph Jacob Thomas D. Kühne Thomas Heine Philipp Marquetand

You want to predict 29Si NMR chemical shifts using DFT but do not know which functional will do the job? Check out our recent benchmark study regarding this topic: #dft #nmr #29sinmr #29si pubs.acs.org/doi/abs/10.102…

[Cl@Si20H20]−: Parent Siladodecahedrane with Endohedral Chloride Ion pubs.acs.org/doi/10.1021/ja… Monodisperse silicon analogs of fullerenes and diamondoids are scarce. The study reports the synthesis of the parent siladodecahedrane, which represents the largest Platonic solid.

Zwei neue Stoffklassen im Bereich der #Nanomaterialien haben #Chemiker der Goethe-Universität entwickelt und zusammen mit ihren Kooperationspartnern an der Rheinische Friedrich-Wilhelms-Universität Bonn untersucht aktuelles.uni-frankfurt.de/forschung/neue…

Congratulations to my colleague Lukas Kunze for being awarded a poster prize at the 57th Symposium on Theoretical Chemistry for his poster on predicting singlet-triplet gaps of TADF emitters within chemical accuracy by mean-field calculations! #STChem2021

Check out this recent preprint "Best-Practice DFT Protocols for Molecular #compchem" in which Markus Bursch, Andreas Hansen, Stefan Grimme, and I attempt to provide some general #DFT guidance for non-expert users based on decades of collective experience: doi.org/10.26434/chemr…

We have ERC-funded PhD and Post-Doc positions to work on non-directed C-H functionalization Rheinische Friedrich-Wilhelms-Universität Bonn. For details, see: bunescu.de/about-6

We optimized the r²SCAN-3c DFT composite method for use with Slater-type orbital basis sets in the Amsterdam Modeling Suite. Hopefully, it will be available in the next release! Check out the results at pubs.acs.org/doi/full/10.10… #grimmelab #r2scan3c #compchem #ams

Great news from Angewandte: It seems that our #bestpracticedft articles makes an impression in #compchem and beyond. I'm looking forward to reading all those nice articles citing ours :)