Given that epidemics growth doesn't follow Gillespie's algorithm do chemical reactions really do? #CompChemSky

Is a chemical reaction selection without replacement as well?
zenodo.org/records/2308...

Annual 30h Lecture on "Photophysics of Conjugated Organic Materials", #PiSky #CompChemSky as Priv. Doz. @unituebingen.bsky.social

...and Seminar on #Researchintegrity

Thanks again to all PhD students & Postdocs from 8 countries for your interest & great discussions!

Baylor and SandboxAQ advance new molecular-glue screening method | #AI #MolecularGlue #chemsky #compchemsky cen.acs.org/pharmaceutic...

Building catalytic surface using LightCone. Desktop version to be released with Direwolf (a quantum chemistry package).

#compchemsky

lightcone.quanta-bricks.com

The heroic @fhi-aims.bsky.social team - 25 contributing developers this time, including those at MS1P e.V., published a new stable release today, version 261002:

fhi-aims.org

This has a remarkable amount of new functionality, also speedups - really a great community! #compchemsky #chemsky

#CompChemSky community:

What do you do with a DFT functional? Yes, of course: "density functionalizing" 🤦‍♂️

...oh, Elsevier #ResearchIntegrity

doi.org/10.1016/j.pd...

👇AI bots are flooding researchers with requests for money and time

#ChemSky #CompChemSky #PiSky #ResearchIntegrity

www.nature.com/articles/d41...

But doctor, I’m the only computational chemist. #compchemsky #chemchat

If you liked the Th-based radioactive Perovskite for future Photovoltaics, 👇 you will love this one:

RaThX3 - for "optimized photon harvesting"
doi.org/10.1016/j.co...

Maybe the radioactivity of Thorium and Radium are compensating each other? 😂

#CompChemSky #ChemSky #ResearchIntegrity

This 👇DFT study "highlights the potential" of BaThX3, X = O, Se, Te "as promising candidates for ... photovoltaic absorber materials"
doi.org/10.1016/j.in...

👉 ¿How to get rid of poisoning Lead in Perovskite Solar Cells? Take radioactive Thorium! 😅🤦‍♂️

#CompChemSky #ChemSky #ResearchIntegrity

..."Photovoltaic Genome" 🤦‍♂️ the cheap AI software which invented this title was apparently on drugs...

doi.org/10.1016/j.ch...

...and this in "Chemical Physics", once a respected journal in the field... oh Elsevier

#ResearchIntegrity #CompChemSky

Looking forward to some great outreach starting tomorrow.
I've made a crystal building arcade game! as part of the Future Chemistry Hub at British Science festival. Alongside a cool 2D CSP simulator & an 'unlock crystals' activity from @stochasticchemist.bsky.social!
#compchemsky #chemsky

Working on molecular similarity or virtual screening? I’d love to hear your perspective — let’s discuss it in Messina!

#MedChem #CompChem #CompChemSky #DrugDiscovery

JavaScript #RDKit 2026.3.6 is published!

Going forward, we'll publish a new release automatically. rdkitjs.com still needs to be transferred; until then, you can use rdkit.github.io/rdkit-js/.

If things break, please let me know by opening an issue.

#chemsky #compchemsky #Cheminformatics

Let’s talk deep learning exchange correlation functionals. The new version of Skala is looking much more promising for transferability. Where is #compchemsky finding them to be most useful and giving the best value? is the key advantage in accuracy or speed? What other DL Exc‘s are you checking out?