explore | Grilled Cheese

New video showing some of the progress with my JuliaMD program!
#compchem #chemsky #science #julia

Pleasure to introduce Prof. Saiful Islam, a @uclchemistry.bsky.social alumnus, in advance of his @rsc.org Environment, Sustainability and Energy open prize: Environment Prize prize talk in the department yesterday, before @rcrespootero.bsky.social presented him with the medal.

#chemsky #compchem

Big scientific ideas. Fewer computational headaches. 🧪⚡

From molecular simulations to publication-ready reports, Digichem simplifies the workflow so you can spend less time on setup and more time on discovery.

Let the science take centre stage. 🔬

#Digichem #CompChem #MaterialsScience

Brace yourselves. ORCA 7 is coming!

Stay tuned!

#ORCA #FACCTs #MPIKOFO #CompChem #QuantumChem #TheoChem #DFT #WFT #ScientificSoftware

#compchem New preprint: "LAO+: Focused, Multi-Replica Accelerated Orthogonal Sampling for Robust Binding Free Energy Predictions"
arxiv.org/abs/2610.20436
Great work by Narjes Ansari. @qubit-pharma.bsky.social

Stop fighting your workflow. Start accelerating your science. 🧪

Digichem brings computational chemistry tools together in one streamlined platform - less manual work, fewer headaches, more discovery.

Your science deserves better software. 🚀

#Digichem #CompChem #MaterialsScience

🔬 Less setup. More science.

Digichem streamlines computational chemistry, automating the busywork so researchers can focus on what matters: discovery.

⚡ Simulate smarter. Discover faster.

#CompChem #Chemistry #MaterialsScience

Glad to contribute to the Special Collection honouring the memory of Axel Becke (@aip-publishing.bsky.social) with a new hierarchy of non-empirical #DFT functionals.

Collaboration between @ua.es, @ctm-itodys.bsky.social, and @chimieparistechpsl.bsky.social

#theochem #compchem #quantumchem

🧪 Carboxylic acids are abundant, stable, and widely available building blocks in orgchemistry. Turning them into reactive radicals through decarboxylation offers an attractive way to form new carbon–carbon bonds under mild conditions...

🧵

#research #photochem #electrochem #orgchem #compchem

Opportunity for an Application Scientist to provide maternity cover at Optibrium (Cambridge UK) duration: 12 months #MedChem #CADD #cheminformatics #CompChem #UKChemJobs #ChemJobs #chemsky 🧪
optibrium.com/jobs/applica...

🙏Thank you @attecscfi.bsky.social for highlighting this successful collaboration. Here @bioexcelcoe.bsky.social we are happy to contribute our #compchem and #hpc expertise to help #lifescience companies with their product development 💊🌿

@lumi-supercomputer.eu @csc.fi

#compchem Good read: CHARMM-GUI Covalent Ligand Docker as a Web-Based Molecular Docking Platform for Covalent Ligands.
pubs.acs.org/jcisd8/artic...

#compchem Good read: Evolution of dipole–dipole dynamics in cold ammonia collisions.
www.nature.com/articles/s41...

#compchem Good read: Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals.
pubs.acs.org/jctcce/artic...

#compchem Good read: First-Principles Modeling of Charge Transfer Excitons in Organic Solar Cells.
pubs.acs.org/jctcce/artic...

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

🧪 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