Aron ⇋ e⁻
@aronwalsh.github.io
1.4K followers 830 following 230 posts
Virtual Chemist; Liúdramán; Personal Opinions
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Reposted by Aron ⇋ e⁻
Most journals now accept format-free submission (and the others should). Another example of “using AI” to solve a problem that could easily be solved another way?
Finally, someone has solved a real problem with AI! No more having to take a paper in the format for a journal that rejected you, and reformat it for a new journal. Well done!! formatmypaper.com
Reposted by Aron ⇋ e⁻
🔥We're excited to announce a major milestone for the machine-learned interatomic potential (MLIP) ecosystem: TorchSim is moving to community ownership and governance through a partnership with Radical AI and the open-source community! TorchSim is an atomistic simulation engine built for the AI era.
Reposted by Aron ⇋ e⁻
In case you haven't seen it yet, the 2023 film Rye Lane is on the BBC iPlayer and is a total delight
▶️📺 www.bbc.co.uk/iplayer/epis...
Historical evidence of life before matplotlib #CompChem
Screenshot from the materials modelling code GULP
Reposted by Aron ⇋ e⁻
my PhD student G. Fabusola trained and tested machine learning algorithms to parse the response pattern of a conductive-MOF sensor array from K. Mirica's group!

👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels.

pubs.acs.org/doi/10.1021/...
You never know what you’ll find while wandering around London #ChemSky
A photograph of a memorial for Michael Faraday at Elephant and Castle in London
Reposted by Aron ⇋ e⁻
Very strange to see #MOFs on mainstream tv after the #NobelPrize in #chemistry announcement. I guess it’s going to pop up in everyday lives more than usual!

Congratulations again to the winners and a special shoutout to Prof. Susumu Kitagawa - a partial alumni gathering photo below #chemsky
Reposted by Aron ⇋ e⁻
Just a little humble brag. Here's me getting my PhD with my supervisors - Bernard Hoskins and newly minted #NobelPrize Laureate Richard Robson. So thrilled for Richard, and thinking also of Bernard tonight (who passed away many years ago but was a crucial collaborator of Richard's). #Chemsky #ozchem
"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...
BREAKING: The Nobel Prize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal-organic frameworks”

Stay tuned for more.
#NobelPrize
A Nobel medal
Without reading the paper, we can guess P R Chen is an author 👀
Many congratulations! 🥂
Reposted by Aron ⇋ e⁻
Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky
Photo of small wooden sign saying "I have a crystal for that"
Reposted by Aron ⇋ e⁻
Yeah. Sorry. Also: I hope you'll buy my books.
This is all authors.

Unless we post about our books, you don't know they exist.

And unless happy readers recommend us, our books die.

And we don't eat.

There is no "marketing dept". Algorithms favour the megastars, so they're no help.

Anyway. I'm sorry for being repetitive. I have no option.
stitch is holding a sign that says `` sorry '' .
ALT: stitch is holding a sign that says `` sorry '' .
media.tenor.com
"Review articles are a relic of the past" - overheard in a meeting yesterday. Deep research tools give a focused & referenced report to your specification. @kamat.bsky.social wrote a nice piece (pubs.acs.org/doi/10.1021/...), which emphasises that the key ingredient is saying something new #ChemSky
Screenshot from a deep research report on https://gemini.google.com
Reposted by Aron ⇋ e⁻
My tutorial review on single crystal diffraction analysis is now online @crystengcomm.rsc.org! Students, supervisors, and reviewers: Please consider this thought-provoking read to discover many facets of the crystallographic practice that are often overlooked or misunderstood 💎 #crystallography
Useful practices in single crystal diffraction analysis of reticular structures
Single crystal diffraction analysis remains the gold standard for the three-dimensional atomic structure characterization of framework materials such as metal–organic frameworks, covalent organic fram...
pubs.rsc.org
Reposted by Aron ⇋ e⁻
I've complained a couple times about the lack of physics community here but not done much about it! New commitment: I'll post one interesting arXiv paper a day until things are better.

(To the folks who follow me for non-physics science policy, don't worry; plenty more of that reporting to come.)
Reposted by Aron ⇋ e⁻
Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯

In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊

chemrxiv.org/engage/chemr...
Guidelines for robust and reproducible point defect simulations in crystals
Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create act...
chemrxiv.org
Reposted by Aron ⇋ e⁻
Celebrated the day 1 of my new hobby with this coolest framework
Oh great photos! Really glad you liked it
I really enjoyed the area out by the Bizkaia Bridge. Nice architecture, coastal walk, and very relaxed atmosphere.
Oh I miss Bilbao food (and I am sure the science is great too!)
Reposted by Aron ⇋ e⁻
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/...
Reposted by Aron ⇋ e⁻
ACOG @acog.org · 24d
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