Vera Krewald

Congratulations to Yannik Legscha for his efforts in spreading the word on iron and sustainable chemistry to the next generation!

#chemsky

Important #ChemSky aspect discussed in this study by my collegue Thomas Basché at Mainz university. We have seen enhancements in PL yield and PL lifetime by deuteration in the molecular #ruby [Cr(bpmp)2]3+ and other #chromium #near-infrared emitters as well (doi.org/10.1021/jacs...).

We are happy that you can now also reach us on now BlueSky (@iron-upgraded.bsky.social) and LinkedIn (Iron, upgraded!) in addition to our Instagram account.
@verakrewald.bsky.social

📅 Join us from January 27th to 31st, 2025, for the 11th VWSCC edition with a stellar lineup of speakers and workshops by the ORCA team 🐋 and the Grimme Lab with xTB! 🧪
🎤 Participate in the SFP session, deliver a flash talk, and earn a certificate! 🏆
🔗 Register now: winterschool.cc
#CompChem #ChemSky

The Virtual Winter School on Computational Chemistry @vwscc.bsky.social has now joined #BlueSky!

#compchem #chemsky

A starter pack on the molecular theoretical quantum world.

#compchem #molphys #theochem 🧪

go.bsky.app/UGFPoE2

another comp chem enthusiast here :)

Yep, will be there for the week!

Thrilled to host Vera Krewald and Reinhold Fink today and looking forward to their talks at our institute (at Uni Stuttgart). A high dose of theoretical chemistry 😉 💻⚗️.

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

I'm delighted to share our #compchem analysis of the excited state Creutz-Taube ion!

We study the first 10 ps with excited state dynamics to describe how the photoinduced mixed valent state forms, and discuss vibrational coherences.

Amazing work by Adam Šrut!

pubs.acs.org/doi/10.1021/...
#chemsky

That looks great, thank you!

Thank you!

Hello #chemsky and world,
what are your favourite resources to learn python or julia? 🧪
I'm looking for guides that could be used in a self-guided group setting or by individual learners. If they cater to chemists in terms of the examples that's a bonus - open to any suggestions!
#ITeachChem

Cooperative dinitrogen activation w/ @verakrewald.bsky.social now available for Early View @EurJIC! 💥

#chemsky #compchem

👇
doi.org/10.1002/ejic...

Welcome to bluesky and chemsky, awesome to have you here!

Happy to share a recent paper with fredfmartins.bsky.social on push pull effects in dinitrogen activation with Lewis acids, and how to analyse them from an MO perspective

#compchem #quantumchem #chemsky

chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...

Excellent! Congratulations, Dr Martins!
Hope you had a fabulous time and are now celebrating in style 👨‍🎓🍾🎉💐

Supervisor and new young doctor Fred Martins

Job done

Fred Martins responding to questions from the committee during his PhD defense

My best wishes for your defense, Fred, I'm sure it'll be great 🤞👨‍🎓
And of course I'm looking forward to having you back in Darmstadt soon!

In case you were wondering how to quantify the nuclear configuration axis in the Marcus-Hush model, have a look here:

pubs.rsc.org/en/content/a...

We propose an ensemble approach with a subsequent Marcus model fit to evaluate the electron transfer dimension in mixed valent systems

🧪 ChemSky

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...

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

Thank you Marcel! Looking forward to trying this out :)