This is bonkers - in popular energy-related areas, 10 -15% of the TOTAL papers are reviews or perspectives @pubs.acs.org #ACSEnergyLetters Editorial: Should You Really be Writing A(nother) Review Manuscript? pubs.acs.org/doi/10.1021/...

ACOG reaffirms that acetaminophen is safe for managing pain and fever during pregnancy. No reputable studies support suggestions like those in HHS’s recent announcement linking acetaminophen use in pregnancy to autism; in fact, high-quality studies show no such risk. https://bit.ly/47Wxc59

got to explain to a bunch of grad students today that the reason that the reason that all their professors have Twitter is because once upon a time, Twitter was quite useful for academics...

A grand conference with mind-blowing talks here in Hefei just started. While Im very inspired, it also shows how far behind we are in the #Ozchem community. Robotics, ML/AI in chemistry isn't just an idea of the future. It is the present and we need to make sure to stay up to date.

From a draft thesis, but it's quite profound

On my way to an AI for chemistry conference, but time for a quick AI for ice-cream detour🍦#ChemSky

Check this out and come join us! 👀 The 2026 Gordon Research Conference on Unconventional Semiconductors is accepting applications. Limited to 200 spots, so please apply early! When: July 26-31, 2026. Where: University of Southern Maine.

Infinite Buddha #BraggYourPattern

Which five papers have most inspired you scientifically? Here is Michele Parrinello's answer (in no particular order): 1.) A. Rahman, "Correlations in the Motion of Atoms in Liquid Argon", Phys. Rev. 136, A405 (1964). doi.org/10.1103/Phys... 1/5

I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉 𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️

Private tour of the Louvre is a special treat. They were vacuuming the Sphinx. You may not have seen a Sphinx being brushed, so I am sharing.

Alex Ganose showcasing automating high-throughput DFT calculations at #PsiK2025

Sean Kavanagh & Irea Mosquera-Lois giving their ECR award symposium team talk on the ShakeNBreak & Doped codes at #PsiK2025 #compchem

Have you ever wanted to run LAMMPS in the browser (on one core)? No? Well now you can anyway: www.prs.wiki/utilities/la...

I feel we are already at Chemists 4.0. Chemists of today should know a domain area of chemistry, computational chemistry associated with it, principles of AI, and automation as well. A combination of the 4 or at least 3 of them would make them ready for the changes we will see in how science is done

🚀 How small triggers big? 🚀 I’m thrilled to share Our new paper published in @jacs.acspublications.org explicitly measures and simulates the Tiny dopant size difference, as small as 10e-12 m leads to massive impact on ionic conductivity of doped ceria. pubs.acs.org/doi/10.1021/...

I just ran my first #MLFF in the garden. It works like magic! #CompChem

"The data that support the findings of this study are available from the corresponding author upon reasonable request" How can this still appear in scientific papers from 2025? As a reader, reviewer, and evaluator (promotions, faculty hiring, awards), it is a red flag #OpenScience #ChemSky

With less than a month to go until the LLM Hackathon for Applications in Materials & Chemistry, registration is open for the London site. @imperialcollegeldn.bsky.social 📝 Register: llmhackathon.github.io/sites/london/

Why do atoms form regular structures when packed together? ⚛️🧪 Sir Richard Catlow shows us with a surprisingly simple yet effective demonstration. Watch the Discourse lecture on computer modelling for molecular science: youtube.com/watch?v=5eUHGs7dPBI

"Did you get up to much this weekend?" Ah, a little vibe coding for synthetic conversations between fictitious scientists 🏄 #ChemSky #AIforScience

Interested in predicting magnetism in transition metal compounds? We have written a paper on how to use exchange heuristics in such models. We also show limits of current theoretical approaches. Please find our preprint here. doi.org/10.26434/che... #compchemsky

Just out in Nature Communications! @natcomms.nature.com We dive into the quasiperiodicity of moiré 2D MOFs😉🔬 Grateful to Prof. W.Choe and our team, and to collaborators Prof. S.S. Park and Prof. J.Kim for their contributions. Read the paper here👉 doi.org/10.1038/s41467-025-62247-2

"Polar flocks are systems of self-propelled particles that exhibit spontaneous long-range orientational order, akin to a flock of birds" #TermOfTheDay (connection to molecular motors #Chemsky?) arxiv.org/abs/2506.16501

Scrolling through my RSS feed only to find the "Goldilocks region" of @ifanstephens.bsky.social and colleagues 🥁 pubs.acs.org/doi/10.1021/... #ChemSky

Electron wind: the drift of electrons in materials pushes atoms to diffuse #Termoftheday #SolidStateIonics arxiv.org/abs/2508.05327

221 of #365Minerals 🧪⚒️ Minium: - A lead oxide mineral - A rare secondary mineral that forms in some oxidised lead bearing mineral deposits - Can also form during mine fires - Named after an Iberian river which was once known as Minius, but is now called the Minho/Miño #minerals

"PhD-level experts in your back pocket" is a completely nonsensical description of AI but a pretty good description of social media if you follow the right people

Jens R. Stellhorn et al.: Solving disorder in (3D) real space: a comparative study of the three-dimensional difference pair distribution function and atomic resolution holography reconstructions ... ##IUCrhttps://journals.iucr.org/paper?S1600576725005977

We used 720 configurations to fine-tune a model for direct air capture with MOFs in www.sciencedirect.com/science/arti.... This week, Meta tackles the problem with **70 million** configurations ai.meta.com/research/pub... 🦾 A sign of the #CompChem times...

Today we are opening the teaming board for the LLM Hackathon for Applications in Materials and Chemistry (Sept 11-12). This is your opportunity to rally a team to help solve big problems! Register here for the link: llmhackathon.github.io

PLEASE REPOST: We have a 4-year, fully funded PhD studentship focussed on using computational chemistry to find new and improved oxides for X-ray detection, to start in October 2025. findaphd.com/phds/project.... This is open only to UK nationals.

Following up to this, I built a full basic working example for molecular DFT calculations running totally in the browser: www.prs.wiki/utilities/wa... - it's pretty neat to be able to run an SCF on your phone, and web assembly is really surprisingly fast! Visualising orbitals next!

Our paper in Proc. Natl. Acad. Sci. @pnas.org on simulating solid–solid phase transformations particle-by-particle is online now: www.pnas.org/doi/10.1073/... We observed all three canonical pathways between the body-centered cubic and face-centered cubic sphere packings in unprecedented detail ...

New paper alert! Who knew V incorporates into the A-site of a MAX phase? We were surprised! And then we tried all 3d metals... check out how it influences the magnetism of Nb2SnC. Great collaboration with @bluebananna.bsky.social and others! #MAXPhases #chemsky #matsky pubs.rsc.org/en/content/a...

I handled my last manuscript for #JACS this month 📭 Honestly, #EditorLife was hard work at times. I learned a lot and hope that I leave with #CompChem & #AIforScience being a little better represented there.

Worth checking the post today! Proud of this paper and nice to see it in physical form www.nature.com/articles/s41... #ChemSky #Perovskite

I once wrote a comment on issues with non-adiabatic molecular dynamics simulations for non-radiative e-h recombination rates in crystals (arxiv.org/abs/2003.05394). My collaborators followed up in more detail with solutions (www.nature.com/articles/s43...) #CompChem

With the help of folks in the replies, I found some quality photoelectron spectra of N₂ and O₂ (see following posts) which are a good start for understanding the connection between experimental data and the MO diagrams that we use for these molecules (and, subsequently, MOs in general).

New @chemrxiv.bsky.social preprint! RoboChem-Flex is a powerful, low-cost (<5k EUR), modular self-driving lab for chemical synthesis We showcase 6 studies (photochemistry, biocatalysis, cross coupling, ee ...), all optimized with different configurations & ML 🔗 chemrxiv.org/engage/chemr...

Christmas came early 🤩 I am incredibly fortunate to step into the (giant) footsteps of St Edmund Hall’s inorganic chemists, including Mike Mingos, who has kindly gifted me his extensive collection of crystal structure models. A dream for any solid state chemist and an incredibly useful resource 💛🧡❤️

Results time! Turns out 0.47% of all monoclinic structures have a beta angle ~90°. Rare for triclinic, but still a 0.015%, which is 😦 if you think about it. For monoclinic cases, ~1 in 200 structures would be indexed wrongly by automatic software. 👉✨ #crystallography expertise matters ✨ 👈

I had thought ligand field states more relevant for molecules, than for materials. Wrongo! Congrats @msachs.bsky.social @durrant-group.bsky.social @aronwalsh.github.io for their recent work @natchem.nature.com on transition metal oxide photocatalysts! www.nature.com/articles/s41...

We are thrilled to welcome Prof. Raphaële Clément as the Director of our new Electrochemical Materials Department!! 🎉🔋 She’s a battery innovator using NMR magic to unlock greener energy. Welcome to the @maxplanck.de, Raphaële! Learn more at: www.fkf.mpg.de/8744352/2025... 📷 Photo credit: UCSB

In work led by undergraduate student Emily Ward, we show how to build Wannier functions that allow visualization and interpretation of lone pairs in a solid, as well as complex bonding interactions in metal oxyhalides. iopscience.iop.org/article/10.1... Image: a lone pair in BiOCl.

Wow! People everywhere are better than their dictators.

Don’t miss your chance to present your work on vibrational spectroscopy at interfaces! Our Faraday Discussion #FD_Vibrations brings together researchers across the state of the art in interface science. Oral abstract deadline is 7 July – have you sent us yours yet? buff.ly/69BpGUf #ChemSky

If you're in your 20s, buy this book. Go into debt if you have to.

Exam boards over for 2025! Next stop Bilbao for the Royal Spanish Society of Chemistry brseq2025.xn--com-vd13b No need to even open the conference programme... #ChemSky

The Flagship workshop "The atomic simulation environment ecosystem: Present and perspectives" is currently underway in Lausanne! Hanna Türk (EPFL), Andrew Peterson (Brown University), Michael Herbst (EPFL) & Andrew Rosen (Princeton University) are presenting in this afternoon's session on reactions