This week we were lucky to have Hardy Gross visiting and giving a masterclass on time-dependent density functional theory (TD-DFT) at the @thomasyoungcentre.bsky.social #compchem

Just out in final form and #openaccess:
doi.org/10.1039/D6DD...
#compchem #quantumcomputing

🧪 euroSAMPL2: blind prediction challenge for microscopic pKa values!
Submit micro-, macro- or group-specific predictions. External jury evaluates FAIR+R data management.
📅 Nov 9, 2026 – Jan 13, 2027
Details: https://t1p.de/bjxh6
#pKa #CompChem #NFDI4Chem

Opportunity for computational chemist at Bristol Myers Squibb (San Diego CA USA) ref: R1607160 #CompChem #cheminformatics #ML #ChemJobs #chemsky 🧪
bristolmyerssquibb.wd5.myworkdayjobs.com/en-US/BMS/jo...

The world is burning, but I am implementing charge equilibration methods in my molecular dynamics program!
#compchem

#compchem #chemjobs

Orthonym v1.0.5 is now on conda-forge 🎉

Verified IUPAC names, by rule. OPSIN reads back every name; if it doesn't match, Orthonym declines.

🌐 conda install -c conda-forge orthonym

🌐 orthonym.decimer.ai

#ChemSky #Cheminformatics #OpenScience #FAIR #Chemistry #OpenSource #CompChem

#VISTAtalks on #CompChem 🧪
Wed 14 Oct, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

- Shalashilin, Leeds: Electrophore model for electron-impact dissociation in plasma
- Janoš, Sorbonne: Photoexcitation with long/ultrashort laser pulses

quantum-dynamics-hub.github.io/VISTA/

...any chemistry journals want to move over to community-led Diamond Open Access?

🧪 ⚗️ #CompChem

🔬 Top 2% Scientists list: one of the few rankings where a lower number is great news.
#188,367 (2023) → #145,380 (2024) → #115,418 (2025) ‼️
*Self-citations excluded.
Still skyrocketing! 🚀
In Chemical Physics: top 1% (#1,274/121,889) ⚛️
#Top2PercentScientists #CompChem

Opportunity for computational chemist at Isomorphic Labs (Cambridge MA USA) #CompChem #cheminformatics #CADD #ML #AI #ChemJobs #chemsky 🧪
job-boards.greenhouse.io/isomorphicla...

Westward bound: the 2027 Free Energy Workshop makes its West Coast debut at Merck Research Laboratories, in the heart of South San Francisco’s biotech corridor.

Stay tuned for more updates regarding keynote speakers and registration details!

#FreeEnergy #DrugDiscovery #CompChem @omsf.io

“Influence of XC Functional on Machine-Learned Interatomic Potentials’ Accuracy” — our group's latest work in JCTC. #chemsky #compchem

Using borosilicate glasses as systems, we look into the influence of DFT functional on the physical properties of condensed matter phases. doi.org/10.1021/acs....

The new InChI Web App 🧪 is now live, bringing interactive structure conversion, layer inspection, and version comparison all into one convenient location!

Fully open as always!

🌐 Try: iupac-inchi.github.io/InChI-Web-De...

#InChI #Cheminformatics #OpenScience #FAIR #Chemistry #OpenSource #CompChem

Small update on the JuliaMD project! The atom typing system can now recognize most atoms in a peptide, and I was able to do a short MD of a tetrapeptide using GAFF. Still missing S atoms, still missing atomic charges.
#chemsky #compchem 1/2

youtu.be/-i6uyGg_PKQ

👀 #chemsky #compchem
From the latest dump of claimed proofs by OpenAI

Another exciting collaboration with our friends from @NUSingapore resulted in a @natcatal.nature.com paper about #nanoscopy imaging of #electrocatalysis not only for #hydrogen production. Read more in
doi.org/10.1038/s419...
#CompChem #moleculardynamics

#compchem Not a new paper but "The Q-AMOEBA (CF) Polarizable Potential", published in J. Phys. Chem. Lett. (2025) is now available #openaccess.
doi.org/10.1021/acs....
This enhanced polarizable Q-AMOEBA integrates a geometry-dependent charge flux term & explicitly includes nuclear quantum effects.

Congrats to Honza! He is the first PhD degree holder graduated from our group at @vschtpraha.bsky.social. He has been working with us on development of atomistic models of phase equilibria in molecular materials. #compchem #abinitio

I'm really struggling to find reviewers for this submission to @joss-openjournals.bsky.social. Trying something new and seeing if BlueSky can help. Anyone have expertise in strong coupling or nanoscale optics OR know someone who has such expertise?

🧪 ⚗️ #CompChem