I’ve been looking for a a new drawing program. This one might be a winner for me. #compchem

This one is different. My final PhD project is now out in @acs.org #JCIM

pubs.acs.org/jcisd8/artic...

Feeling proud and a little emotional. Grateful for the journey.

#PhD #compchem

📣 we are hiring!

Fully funded PhD position at EHU to study single electron transfer in organic radicals using computational chemistry methods

📅 Deadline: November 2

👇 Details below, please repost
www.danielreta.com/phd-computat...

#compchem #chemsky

@theochemehu.bsky.social @erc.europa.eu

My JuliaMD project is improving! The program can now detect isolated aromatic rings. Plus, it includes more GAFF atom types, allowing simulation of more types of molecules.
Please check out the video, and feel free to leave comments!
#compchem #chemsky #science #julia

youtu.be/Qw5HjzkS9UY

🔥Excited to share our review on AI in organic synthesis! @wiley.com

We cover ready-to-use, actionable AI tools spanning the full experimental cycle—from synthesis planning to product verification.

Check it out!
doi.org/10.1002/tcr.70246

#Chemistry #CompChem #AI4Science #OrganicChemistry

That's a wrap
#DFTPoll #CompChem

News item coming soon

What's this? Avogadro2 in a web browser?!

#compchem #opensource #prototype

Coherent Recrossing Challenges Mechanistic Interpretations from Surface Hopping | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Some great new #compchem results from my next-door neighbors in the Carter-Fenk group.

Small update on Molecular Dynamics with Julia project
#chemsky #compchem #science 🧪

youtube.com/shorts/6kZmM...

Opportunities (2) for computational chemists at Johnson & Johnson (Beerse Belgium | Spring House PA USA | La Jolla CA USA) ref: R-100091 | closing: 11-Oct-2026 #CADD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
jj.wd5.myworkdayjobs.com/JJ/job/Beers...

Final days of the 2026 edition of the #DFTPoll

dftpoll.fillout.com/2026

www.marcelswart.eu/dft-poll/ind...

October 1 is around the corner...

#CompChem #ChemSky

Great week at #STC2026 in Graz!

We were happy to sponsor some Poster Awards and congratulate Jonas Hänseroth, Friederike Schneider & Patrick Melix. We hope you enjoy your #ORCA hoodies!

Thanks to the organizers and all who stopped by our booth.

See you next time!

#FACCTs #ChemSky #CompChem

Some updates on my Molecular Dynamics with Julia project!
#compchem #chemsky

youtube.com/post/UgkxAiD...

New highlight: Modeling Reaction Feasibility to Identify New Opportunities for Sigmatropic Rearrangements www.compchemhighlights.org/2026/09/mode... #compchem

New preprint: We demonstrate how to apply FEP-based ligand efficacy modeling to ion channels.

#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP

doi.org/10.64898/202...

Great event in the department yesterday to celebrate the retirement of Prof. Sally Price FRS #chemsky #compchem

Check out the "Behind the Paper " blog in the Nature Physics community. #quantumcomputing #compchem
communities.springernature.com/posts/an-opt...

#VISTAtalks on #CompChem
Wed 30 Sep, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing
* Granucci, Univ Pisa: Azobenzene TRPES via surface hopping
* Recio-Poo, Univ Barcelona: Nonadiabatic TiO2 dynamics: size, environment & fluxionality
quantum-dynamics-hub.github.io/VISTA/

PhD position at Chalmers University of Technology in 🇸🇪: computational materials design of carbon- and oxygen-based conductors!
@chemjobber.bsky.social @thephdplace.bsky.social
#PhDposition #CondensedMatter #CompChem #ChemSky #AcademicSky
www.chalmers.se/en/about-cha...