Aron ⇋ e⁻ @aronwalsh.github.io · 05/04/2026This robot must have some stories to tell #Londonmaxxing 030
Aron ⇋ e⁻ @aronwalsh.github.io · 22/11/2025How could you not love #crystallography? An approximation of the incommensurate structure of Y⅓TaO₃ #ChemSky arxiv.org/pdf/2511.01241 4385
Aron ⇋ e⁻ @aronwalsh.github.io · 25/10/2025Imagine if Alan Turing had access to Claude Code #CompChem 061
Aron ⇋ e⁻ @aronwalsh.github.io · 14/10/2025Historical evidence of life before matplotlib #CompChem 3311
Aron ⇋ e⁻ @aronwalsh.github.io · 13/10/2025You never know what you’ll find while wandering around London #ChemSky 080
Aron ⇋ e⁻ @aronwalsh.github.io · 04/10/2025"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 1112
Aron ⇋ e⁻ @aronwalsh.github.io · 19/09/2025On my way to an AI for chemistry conference, but time for a quick AI for ice-cream detour🍦#ChemSky 071
Aron ⇋ e⁻ @aronwalsh.github.io · 16/08/2025"Did you get up to much this weekend?" Ah, a little vibe coding for synthetic conversations between fictitious scientists 🏄 #ChemSky #AIforScience 150
Aron ⇋ e⁻ @aronwalsh.github.io · 13/08/2025"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 030
Aron ⇋ e⁻ @aronwalsh.github.io · 21/07/2025Worth checking the post today! Proud of this paper and nice to see it in physical form www.nature.com/articles/s41... #ChemSky #Perovskite 2323
Aron ⇋ e⁻ @aronwalsh.github.io · 18/07/2025I 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 120
Aron ⇋ e⁻ @aronwalsh.github.io · 27/06/2025Exam 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 030
Aron ⇋ e⁻ @aronwalsh.github.io · 13/06/2025You never know what is lurking in other #CompChem dimensions (imaged prompted by @rynduma.bsky.social after a group meeting) 082
Aron ⇋ e⁻ @aronwalsh.github.io · 11/06/2025For 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 050
Aron ⇋ e⁻ @aronwalsh.github.io · 02/06/2025Our 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... 1141
Aron ⇋ e⁻ @aronwalsh.github.io · 02/06/2025You never know what's hiding in the Royal School of Mines (Picked this book up from an office clearance a few years ago) #ChemSky 021
Aron ⇋ e⁻ @aronwalsh.github.io · 30/05/2025I may need to improve my text-to-video prompt engineering skills #ChemSky #Veo 030
Aron ⇋ e⁻ @aronwalsh.github.io · 20/05/2025It 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 0171
Aron ⇋ e⁻ @aronwalsh.github.io · 03/05/2025You know it's a fun Saturday night when Fortran 77 shows up unexpectedly #CompChem 190
Aron ⇋ e⁻ @aronwalsh.github.io · 24/04/2025Machine 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... 0173
Aron ⇋ e⁻ @aronwalsh.github.io · 17/04/2025"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/... 183
Aron ⇋ e⁻ @aronwalsh.github.io · 17/04/2025"PLQY(f,P) mapping.... forms a pattern that resembles a horse neck with mane” Sure, why not www.nature.com/articles/s41... #Perovskite #ChemSky 291
Aron ⇋ e⁻ @aronwalsh.github.io · 13/04/2025No sooner had I arrived in Linköping than I encountered a lustrous potential energy surface #CompChem 1311
Aron ⇋ e⁻ @aronwalsh.github.io · 07/04/2025There 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 0163
Aron ⇋ e⁻ @aronwalsh.github.io · 07/04/2025I'm on a strict limit of one coffee and one genAI image per day #ChemSky 1120
Aron ⇋ e⁻ @aronwalsh.github.io · 23/03/2025Charles Coulson set a high bar for an after-dinner speech (journals.aps.org/rmp/abstract...). In 1959, he highlighted the emergence of computational chemistry as something distinct from theoretical chemistry. Is machine learning forming a new branch now #CompChemSky 3242
Aron ⇋ e⁻ @aronwalsh.github.io · 20/03/2025With a conference & teaching this week, no time to keep up with the rapid pace of machine learning force fields for materials. My friendly LLM's hot take for Meta's eSEN (arxiv.org/abs/2502.12147) & COSMO's PET-MAD (arxiv.org/abs/2503.14118) #CompChemSky 170
Aron ⇋ e⁻ @aronwalsh.github.io · 17/03/2025I feel seen. @robertpalgrave.bsky.social speaking sense at the @aichemyhub.bsky.social conference #CompChem #ChemSky 0262
Aron ⇋ e⁻ @aronwalsh.github.io · 13/03/2025I learned a lot from the books and papers of Ekhard Salje, especially on the theory of ferroelasticity in crystals. Sad to hear that he passed www.clarehall.cam.ac.uk/news/in-memo... 091
Aron ⇋ e⁻ @aronwalsh.github.io · 27/02/2025I found my new wallpaper: calculatingempires.net. A quite incredible mapping of technology and #AI 040
Aron ⇋ e⁻ @aronwalsh.github.io · 18/02/2025Neural network potential pioneer Jörg Behler (journals.aps.org/prl/abstract...) in London to share his wisdom with the Thomas Young Centre this evening #CompChem 190
Aron ⇋ e⁻ @aronwalsh.github.io · 17/02/2025Final week of my intense MLforMaterials (covert #CompChem) module. We've come a long way in a month 😅 0110
Aron ⇋ e⁻ @aronwalsh.github.io · 04/02/2025I tried our generative model for fun. Even that struggles to find a structure with reasonable connectivity for that stoichiometry 120
Aron ⇋ e⁻ @aronwalsh.github.io · 26/01/2025Interactions with Deepseek R1 (github.com/deepseek-ai/...) are eerie. In fairness, I am not sure I want anyone to follow my thought process #CompChem 160
Aron ⇋ e⁻ @aronwalsh.github.io · 26/01/2025A switch to the Optimade API (www.optimade.org) for my undergrad lecture on materials data this year. Final checks that the Python scripts still run 😅 Check out these 8 component beauties #ChemSky 3130
Aron ⇋ e⁻ @aronwalsh.github.io · 23/01/2025My element of the day is tin 🥫 Opening a random page of Bunpei Yorifuji's "Wonderful Life with the Elements" just cheers me up #ChemSky 2160
Aron ⇋ e⁻ @aronwalsh.github.io · 15/01/2025#CompChemSky help 🚨 "Energy above convex hull" is widely used as a metric in computational materials screening. The concept is basic thermodynamics, but early examples of tackling this from first principles? I have Wolverton & Ozoliņš (2007), but I guess much earlier journals.aps.org/prb/abstract... 284
Aron ⇋ e⁻ @aronwalsh.github.io · 14/01/2025I woke up in Manchester today to teach a cohort of graduate students on "Materials 4.0" (www.royce.ac.uk/cdt/). Whilst I get comfortable with nanoscale features in #CompChem, I can't ignore longer length scales for the materials scientists... 180
Aron ⇋ e⁻ @aronwalsh.github.io · 05/01/2025Very useful list! I wandered off on a tangent, but check out this mobile cutie www.sciencedirect.com/science/arti... 120
Aron ⇋ e⁻ @aronwalsh.github.io · 02/01/2025Point defects in crystals act as molecules with distinct local structures & excitations. Following “Imperfections are not 0 K" doi.org/10.1039/D3CS..., Irea has trained ML force fields to explore the impact of temperature on defect thermodynamics #CompChem preprint at: arxiv.org/abs/2412.16741 0224
Aron ⇋ e⁻ @aronwalsh.github.io · 01/01/2025Illuminated perovskite. #ChemSky in the art of Victor Vasarely 0250
Aron ⇋ e⁻ @aronwalsh.github.io · 30/12/2024Mild polarisation. #CompChem in the art of Marina Apollonio 1170
Aron ⇋ e⁻ @aronwalsh.github.io · 24/12/2024While I love living in London, it is nice to escape occasionally. Back in Dublin for a breath of sea air and the second family stop of Christmas 0190
Aron ⇋ e⁻ @aronwalsh.github.io · 20/12/2024Out-of-office email set until January 2nd. First stop is Paris for a 🇪🇺 Christmas. Happy holidays #ChemSky 1170
Aron ⇋ e⁻ @aronwalsh.github.io · 19/12/2024A pint of defect chemistry, a dash of #CompChem, and a sprinkle of Sah-Shockley statistics. The final PhD work from Xinwei Wang just appeared in #ACSEnergyLett, connecting github.com/WMD-group/Ca... with the solar cell performance of Sb₂S₃ 🌞 pubs.acs.org/doi/10.1021/... 1255
![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.](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:attf35twdliz775dorg4y3z6/bafkreierhcxnjvoxtlb3ht5ial35ztf4zzkh3f554a5ckhkjogq74j6ise)
