🔓Our inside front cover: #OpenAccess work by @iottgroup.bsky.social, @podewitzlab.bsky.social, @hohlochlab.bsky.social, Benno Bildstein & co on synthesising cobalt-based metallo-mesoionic carbene Au(I) complexes with antiproliferative effects, read here⬇️ pubs.rsc.org/en/content/a... 🧪

🚨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.

Maren Podewitz @podewitzlab.bsky.social · last yr.

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

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

Nature Synthesis@natsynth.nature.com · last yr.

Perspective article now online: Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles by Maren Podewitz @podewitzlab.bsky.social www.nature.com/articles/s44... ($) #Chemsky

🔊 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

Barak Hirshberg@barakhirshberg.bsky.social · 2y ago

Elias Diesen on simulating metal/liquid interface for 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. 💻⌨️🖱

Nature Chemistry@natchem.nature.com · 2y ago

Non-enzymatic methylcyclization of alkenes, from Thomas Magauer, Maren Podewitz @podewitzlab.bsky.social and their team: www.nature.com/articles/s41... #chemsky

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

Barak Hirshberg@barakhirshberg.bsky.social · 2y ago

Come to the symposium @giovannimpiccini.bsky.social and I organized at the ACS meeting. Phenomenal lineup: @chhdellago.bsky.social @lynnkamerlin.bsky.social @limmerlab.bsky.social @chengbingqing.bsky.social @grouptuckerman.bsky.social @podewitzlab.bsky.social @dhimanray.bsky.social and more!

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/...

PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solve...

We introduce PyConSolv, a freely available Python package that automates the generation of conformers of metal- and nonmetal-containing complexes in explicit solvent, through classical molecular dynam...

pubs.acs.org

Conference dinner of EuChemS InorgChem meeting