🚨A new QM/MM MD workflow + ML analysis reveals reaction coordinates in supramolecular catalysts as sequences of motions. Read the full paper by @podewitzlab.bsky.social et al., from TU Wien 👉doi.org/10.1039/D5DD...

How to get accurate redox potentials? @michael11.bsky.social shows explicit solvent is key! #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.

Day 2 of QBIC VII in Berlin took off: great science, poster session tonight.

Great to see many of our collaborators and friends from the ORCA community including Michael Römelt, Dimitrios Pantazis, @podewitzlab.bsky.social, @letigonzalez.bsky.social, @kulikgroup.bsky.social, and many more at the QBIC VII in Berlin, Germany! #QBICVII #CompChemSky #ChemSky #ORCAqc #ORCA

Strong opening by Wonwoo Nam #qbic7 @humboldtuni.bsky.social

QBIC 7 starting today. Looking forward to 4 days of science bridging theory and experiment. @humboldtuni.bsky.social #compchem @matthiasstein.bsky.social @verakrewald.bsky.social

What happens in @chemistry-tuw.bsky.social and @universityofhawaii.bsky.social join forces? You work on ice 🧊. Check out our new publication on the UV-vis redshirt of carbonic acid in gas phase vs. bulk. doi.org/10.1002/cphc...

🔊How reliable, reproducible and reusable are your computational chemistry data? Check out our recent perspective on that topic. #compchem #chemicaldata #dataforml @chemistry-tuw.bsky.social @tuwien.at

🔊 Call for contributed talks - QBIC VII Join us in Berlin Aug 26 - 29, 2025 for the Quantum Bio-Inorganic Chemistry bringing together experts from theory and experiment. Submit your abstract by JULY 1st, 2025. pages.cms.hu-berlin.de/roemeltm/qbi...

An excellent PhD defense by David Hernandez today! With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at Congratulations! 👏👏👏 @catalight.bsky.social @fwf-at.bsky.social @dfg.de @univie.ac.at

Almost done with the symposium 😭 One before last, but not least, @podewitzlab.bsky.social on predictive operando computational catalysis

It’s been a fantastic happy hour for our enhanced sampling symposium at #ACSSpring2025

Amazing experimental work by Tommy Magauer & his team,where we used DFT to elucidate the mechanism. 💻⌨️🖱

Starting strong on a Sunday morning at @acs.org San Diego.

Christmas party @chemistry-tuw.bsky.social with my colleagues and our Dean.

BSc and MSc career fair @chemistry-tuw.bsky.social an opportunity to meet new students but also connect with faculty @k-ehrmann.bsky.social @florian.gloecklhofer.eu and others

Hi #ChemSky! 👋 We see you! Please give us a moment to get settled here.

We've all heard of paracetamol, but have you ever wondered about its synthesis mechanism using organoselenium chemistry? Or considered the use of sulfur as an alternative? Explore our new study for answers! chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1...

Ever wondered how to generate conformers in explicit solvent? Check out our python tool! pubs.acs.org/doi/10.1021/...

Conference dinner of EuChemS InorgChem meeting