Such an amazing experience to be at QBIC VII. Sharing with this group of fantastic researchers brings inspiration and renewed motivation. Grateful to be part of such a vibrant scientific community! #QBIC7

🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊

Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉

Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.

New paper out from my PhD work! We studied the ground state of a square-planar Fe(II) phthalocyanine using high level theory + spectroscopy. Near-degenerate ground state, strong SOC, lots to uncover. Thanks to all involved & @iron-upgraded.bsky.social !

The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more. doi.org/10.1002/anie... Tutorial on GOAT: www.faccts.de/docs/orca/6.... #ORCAqc #ChemSky

Excited to share our new paper where we explored the magnetic properties of transition-metal-doped tin nanoclusters (Sn₁₂TM, TM = Cr, Mn, Fe) blending experiment and theory. Check it out here: pubs.rsc.org/en/content/a.... #compchem #theochem @verakrewald.bsky.social @iron-upgraded.bsky.social

We are seeking an outstanding #PhD candidate to join our team (www.duartegroupchem.org)! If you know potential candidates interested in combining #ML and #compchem reaction modelling for catalyst design, please share this opportunity with them! 🗓 Deadline: 31/01/25 📥 Application: shorturl.at/nHyAo

@iron-upgraded.bsky.social is a collaborative research project focused on the study of iron and its versatile chemical environments! Take a closer look: www.chemie.tu-darmstadt.de/iron-upgraded/ @verakrewald.bsky.social

We are missing @verakrewald.bsky.social!!

Enjoying the beautiful weather @ ESPA 2024 conference in Tarragona with my colleagues @michael11.bsky.social, Frederik Scherz, Niklas von Rhein, and Martin Diefenbach. Check out the presentation of our work at PB47, PA61, PB21 & PB57.

Delighted to share this collaborative work with Uli Hintermair, Mark Muldoon, Qun Cao & Martin Diefenbach on the co-catalytic effect of water in aerobic olefin epoxidation with a O=Ru=O porphyrin catalyst #ChemSky #ChemSci pubs.rsc.org/en/content/a... #compchem #theochem #inorgchem #catalysis

BREAKING: Katalin Karikó of Szeged University and Drew Weissman of University of Pennsylvania share the 2023 #NobelPrize in Physiology or Medicine for their research that made it possible to develop mRNA vaccines that are effective against COVID-19: cen.acs.org/people/nobel...