@jennieemartin.bsky.socialI did my PhD and now my first postdoc with Graeme and would recommend it. I've found he's a good, supportive supervisor and the group has been a fun and friendly environment to work in.
Check out the details in Graeme's post!
#compchemsky #chemsky
@graemeday.bsky.socialWe're looking for a PhD student to join our research group in @unisouthampton.bsky.social from Sept 2027.
Efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction
deadline: 11 Dec.
More info here:
www.southampton.ac.uk/study/postgr...
@gierschner.bsky.social"For the individual researcher, the most urgent question is how to adopt AI tools without forgetting how to think" 👇
@zebm.bsky.socialGiven 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...
@gierschner.bsky.socialAnnual 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!
@markfortner.bsky.socialBaylor and SandboxAQ advance new molecular-glue screening method | #AI #MolecularGlue #chemsky #compchemsky cen.acs.org/pharmaceutic...
@xinquantum.bsky.socialBuilding catalytic surface using LightCone. Desktop version to be released with Direwolf (a quantum chemistry package).
@aimsduke.bsky.socialThe 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:
This has a remarkable amount of new functionality, also speedups - really a great community! #compchemsky #chemsky
@gierschner.bsky.social#CompChemSky community:
What do you do with a DFT functional? Yes, of course: "density functionalizing" 🤦♂️
...oh, Elsevier #ResearchIntegrity
@gierschner.bsky.social👇AI bots are flooding researchers with requests for money and time
@fxvzquez.bsky.socialBut doctor, I’m the only computational chemist. #compchemsky #chemchat
@gierschner.bsky.socialIf 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? 😂
@gierschner.bsky.socialThis 👇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! 😅🤦♂️
@gierschner.bsky.social..."Photovoltaic Genome" 🤦♂️ the cheap AI software which invented this title was apparently on drugs...
...and this in "Chemical Physics", once a respected journal in the field... oh Elsevier
@jennieemartin.bsky.socialLooking 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
@paologoverna.bsky.socialWorking on molecular similarity or virtual screening? I’d love to hear your perspective — let’s discuss it in Messina!
@jimmykromann.bsky.socialJavaScript #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.
@dftchemist.bsky.socialLet’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?