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aronwalsh.github.io
Aron ⇋ e⁻
@aronwalsh.github.io
1.4K followers 840 following 240 posts
Virtual Chemist; Liúdramán; Personal Opinions
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aronwalsh.github.io
Imagine if Alan Turing had access to Claude Code #CompChem
Photograph of 1940s code written by Alan Turing for the Mark 1 computer at the University of Manchester
October 25, 2025 at 9:24 AM
aronwalsh.github.io
Historical evidence of life before matplotlib #CompChem
Screenshot from the materials modelling code GULP
October 14, 2025 at 10:26 AM
aronwalsh.github.io
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
October 13, 2025 at 8:48 AM
aronwalsh.github.io
"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
October 4, 2025 at 7:33 AM
aronwalsh.github.io
From a draft thesis, but it's quite profound
Screenshot of a thesis with 'Quote text here' attributed to 'Guy Quoted'
September 20, 2025 at 9:03 AM
aronwalsh.github.io
On my way to an AI for chemistry conference, but time for a quick AI for ice-cream detour🍦#ChemSky
Photograph of a robotic ice-cream kiosk in Shanghai
September 19, 2025 at 9:34 AM
aronwalsh.github.io
Infinite Buddha #BraggYourPattern
Photograph taken in the Shanghai museum of a carved Buddha array
September 14, 2025 at 11:29 PM
aronwalsh.github.io
"Did you get up to much this weekend?" Ah, a little vibe coding for synthetic conversations between fictitious scientists 🏄 #ChemSky #AIforScience
Screenshot of a "Scientific Debate Simulator"
August 16, 2025 at 12:28 PM
aronwalsh.github.io
"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
Diagram of four active particle systems with their corresponding distance-dependence parameter, Ω (from Fig 1 of the linked paper)
August 13, 2025 at 7:01 PM
aronwalsh.github.io
Worth checking the post today! Proud of this paper and nice to see it in physical form www.nature.com/articles/s41... #ChemSky #Perovskite
Photograph of a journal cover of Nature Nanotechnology illustrating a tilted domain in a perovskite crystal
July 21, 2025 at 5:05 PM
aronwalsh.github.io
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
Illustration of how a small supercell can enhance electron-hole recombination rates
July 18, 2025 at 8:57 AM
aronwalsh.github.io
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
Screenshot of a conference chatbot
June 27, 2025 at 3:26 PM
aronwalsh.github.io
You never know what is lurking in other #CompChem dimensions (imaged prompted by @rynduma.bsky.social after a group meeting)
A spoof Goosebumps book cover on "latent space for chemistry". Generated by GPT
June 13, 2025 at 8:08 AM
aronwalsh.github.io
For many years, I used to look at a pizza and wonder "what if it had other toppings?". Generative AI changed the game in 2019 💥 pizzagan.csail.mit.edu
Module operators trained to add and remove pepperoni on a pizza image
June 11, 2025 at 10:52 AM
aronwalsh.github.io
Our multi-technique epic combining diffuse scattering, optical microscopy, and machine learning force fields to probe domain formation in metal halide perovskites is out in @natnano.nature.com today! 🎈 #ChemSky #CompChem www.nature.com/articles/s41...
June 2, 2025 at 12:49 PM
aronwalsh.github.io
You never know what's hiding in the Royal School of Mines (Picked this book up from an office clearance a few years ago) #ChemSky
Letter from Pergamon Press Ltd (dated 3rd February 1975) to Dr. D.B. Holt of Imperial College, enclosing a complimentary copy of the book Crystal Growth and requesting corrections for future reprints.
June 2, 2025 at 8:37 AM
aronwalsh.github.io
I may need to improve my text-to-video prompt engineering skills #ChemSky #Veo
May 30, 2025 at 12:54 PM
aronwalsh.github.io
It is fair to say that I am enjoying my first conference in India. A vibrant #CompChem community and enough dosa to fuel me through the scientific programme #AapaliPsik sites.iiserpune.ac.in/~apali_psik
A rather large dosa
May 20, 2025 at 8:11 AM
aronwalsh.github.io
You know it's a fun Saturday night when Fortran 77 shows up unexpectedly #CompChem
Screenshot of a Fortran 77 code snippet performing the direct lattice sum in an Ewald summation.
May 3, 2025 at 8:41 PM
aronwalsh.github.io
Machine learning force fields make once-costly #CompChem problems tractable. Here, we tackle temperature-activated defect dynamics. I learned a lot w/ @ireaml.bsky.social & Johan on this project (discussions got deep).

#OpenAccess in @chemicalscience.rsc.org this week: pubs.rsc.org/en/content/a...
Graphic abstract with the text "Defect free energy" and illustrations of four entropy components that are studied in the paper
April 24, 2025 at 7:00 AM
aronwalsh.github.io
"Can artificial intelligence be used to design materials that are truly novel?"

I was asked by @ioppublishing.bsky.social JPhys Materials to propose an open question in #AIforScience.

Answers will appear in a special collection. More details: iopscience.iop.org/collections/...
IOP Publishing promotional banner featuring the text 'Open Questions – Shaping tomorrow’s science' over a background of abstract, colourful, flowing lines and particles
April 17, 2025 at 4:41 PM
aronwalsh.github.io
"PLQY(f,P) mapping.... forms a pattern that resembles a horse neck with mane” Sure, why not www.nature.com/articles/s41... #Perovskite #ChemSky
Figure 1b of the linked publication showing photoluminescence data that is extrapolated to form the outline of a horse
April 17, 2025 at 10:44 AM
aronwalsh.github.io
No sooner had I arrived in Linköping than I encountered a lustrous potential energy surface #CompChem
A photograph of the sculpture Metamorfos by Monika Gora
April 13, 2025 at 8:20 PM
aronwalsh.github.io
Even the graffiti in Cambridge is academic #CompChem
“We are coding in here” sprayed on glass
April 11, 2025 at 9:01 AM
aronwalsh.github.io
There are many sides to "defect tolerance" in metal halide perovskite solar cells 🛑. Our discussions with @hoyegroupox.bsky.social led to a new review in @natrevchem.bsky.social led by @ireaml.bsky.social. Out today #ChemSky: rdcu.be/egK3Z
Illustrative map of the theoretical power conversion efficiency (PCE) of a single junction solar cell, depending on the capture coefficient (C_defect) and concentration ([Defect]) of point defects in the bulk of the absorber material.
April 7, 2025 at 7:47 PM