I think about this post every day 🧪

Moon Duchin is the coolest!! www.nytimes.com/2025/11/03/s...

@andrewrosen.bsky.social highlights @tibor-szilvasi.bsky.social’s work using ML potentials to model supported Ag nanoparticles - revealing that idealized shapes don’t match experiments below 8 nm. Read the Highlight: onlinelibrary.wiley.com/doi/10.1002/... #AngewandteChemieNovit

I have just been sending this to people. You know, from the last time he pulled this shit www.funraniumlabs.com/2017/03/want...

Me: Where are my keys?! Me: Oh yeah! They're in the zeolite!

Professor Emeritus Axel D. Becke @dalhousieu.bsky.social has passed away at age 72.

I have been an "inbox 0" person my whole life. This was the first week where I started to doubt if it would be able to remain this way. 😅 Not out of the woods yet... but getting there.

I've been found out; indeed, all my contributions to open-source software are largely driven by sheet frustration. 😅 www.youtube.com/shorts/Ya5xb...

To editors of @pubs.acs.org journals, I am sorry but the platform has been refusing to let me suggest alternate reviewers for months and the support team has not fixed the bug. It is not me! 😥 (But I am still sending them in via email... not sure if that is actually reflected in the system or not).

Me, a computationalist, writing the experimental part of a proposal:

Excellent Nobel Prize. My suggestion for next year: chemical engineering. Nobel himself was an engineer, and the prize awards achievements that "conferred the greatest benefit to humankind". Furthermore, the Prize should also be given to "improvements". When did that happen the last time?

Maybe the Prize is really about the friends we made along the way.

No mention of Jeff Long and family in the cited references is a bit disappointing...

Never heard of 'em.

We interrupt our regular programming to announce…

"We propose that a new and potentially extensive class of solid polymeric materials with unprecedented and possibly useful properties..." Quite a strong opening line by Hoskins and Robson pubs.acs.org/doi/abs/10.1...

Roberto Car and Michele Parrinello are on my #ChemNobel ballot for 2025 and for every year until they'll get it 😎

Check out my 'News & Views' on this exciting work, now out by invitation in Nature Chemistry @natchem.nature.com and available to read at rdcu.be/eJitR and www.nature.com/articles/s41...

A beautifully done chemical engineering video!!! We need more of these!! Thank you, @techconnectify.bsky.social!

This is no way to run a fellowship program. If eligibility rules were going to be changed, the NSF should have alluded to this earlier or not posted the original funding opportunity at all. It's a cruel thing to do to many of the nation's best and brightest. www.science.org/content/arti...

I am thrilled, honored, humbled, excited (and nervous!) to announce that I have recently accepted a position in the Institute of Physical Chemistry at the University of Freiburg! As of this morning I am officially a resident of Freiburg, Germany and I am very excited to soon lead a lab of students!

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! ⬇️

This is me. Anyone who knows me will attest to the fact that I will not rest until the bug is identified and, ideally, squashed. 😅

Everyone always deserves to be treated with respect. I recall invited talks where people treated me in a hostile manner. I think, while you might that you can make your point, you will cetainly make your institution look poorly

A tough call? Cost vs speed. So congrats to Michaelides and all for their modelling work @natchem.nature.com that asks 'Why not both?' www.nature.com/articles/s41... @benshi.bsky.social @andrewrosen.bsky.social @tschaefer-sc.bsky.social @zenandrea.bsky.social @ice-group-cam.bsky.social

“The fight for science and universities is, at its core, a fight for democracy itself,” writes Carole LaBonne. www.statnews.com/2025/09/02/h...

Today I added geometry optimisation, visualisation of the optimisation trajectories and animation of the vibrational modes (Hessian from finite differences) - hopefully that's enough (for now)!

Congrats to @benshi.bsky.social on this new work now out in Nature Chemistry! Beyond-DFT results without breaking the bank. 💪 www.nature.com/articles/s41...

A week maintaining an active open-source project can make you laugh, cry, or reenable spacebar heating to avoid breaking changes. We're starting a dev log to share the good, the bad and the ugly decision making that goes into every week's release of Prefect: dev-log.prefect.io/so-a-dev-log...

Just got this for the group space, for when a large campaign of compute jobs needs to be rerun. 😅 Happens to the best of us...!

The White House is taking new steps to undermine every international student at our universities. It has approved a new rule restricting student visas to 4 years max. That's not long enough for PhD students, or about half of undergrads, to finish their degree. Likely to enter force within days.

They are not even hiding the cronyism anymore. Political appointees at the very top of each agency get the final say on all federal grants. They can choose one of many subjective reasons to deny a grant, with no justification other than their private judgment. Pure corruption.

My second email today to Bhattacharya regarding his interview. 1/8

There is a deep problem with Michael Bender, Alan Blinder & Michael Schmidt's article. This isn't a dispute or Harvard making a deal. As many have said this is extortion as in "nice university you have there, would be a shame if something happened to it." 1/ www.nytimes.com/2025/07/28/u...

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!

Surely this will be the payment that finally gets the extortionist to stop demanding money

A science fair of cancelled grants. The research that will be represented at this event (Tuesday) ranges from neuroscience, to astrophysics, to STEM education. The awarding agencies of the now-canceled grants include the EPA, DHS, NIH, NSF, USAID, and DOD. Open to the public.

What I like the most about the UMA (OMol25) model is that it can take spin and charge as the input. This is a game changer as it allows simulating a large vareity of compounds with correct spin multiplicity. Seems to be quite accurate uptil now in my tests.

I have been tricked. The summer is not, in fact, less busy than during the semester. 😅

New Wall Street Journal about Northwestern and the funding freeze. [Gift link] www.wsj.com/us-news/educ... 1/n

Funding freeze at Northwestern from Emma Mairson at grant-watch.us. Data from USAspending. Normally, ~$70 M per month. Now, bupkis. Northwestern is keeping research moving and must be spending ~$40 M per month. Clearly not sustainable for too long.

Peter Jaffé has been studying the transport and remediation of pollutants in the environment for 40 years at Princeton University. But now he’s worried about the future of some of his research. cen.acs.org/people/profi... #chemsky 🧪

🚨 Brand new postdoctoral researcher position in my group at Princeton! Please apply or share with anyone interested in computational materials science and being an electron whisperer! puwebp.princeton.edu/AcadHire/app....

CrystalMaker has spoken!

The concern over antisemitism allegedly motivating the federal defunding of science at Harvard "is patently disingenuous, given Mr. Trump’s sympathy for Holocaust deniers and Hitler fans. The obvious motivation is to cripple civil society institutions,” writes the Harvard professor Steven Pinker.

Online now... .

Not me accidentally typing `squeue` into the Facebook chat.

🚨 Brand new postdoctoral researcher position in my group at Princeton! Please apply or share with anyone interested in computational materials science and being an electron whisperer! puwebp.princeton.edu/AcadHire/app....