Grant Hill

To me “the calculation took 7 hours of compute time” sounds slightly better than “the calculation took 7 hours of computing time”.

Perhaps I’m just indoctrinated 🤷‍♂️

It’s been a term within High-Performance Computing for a very long time.

Join us for our Chemistry World webinar delving into the extraordinary life of Walter Kohn. Register now.

Do you want to learn about the life of Walter Kohn, Nobel prize-winning chemist and physicist? Join us for our webinar focused around a newly published biography that delves into Kohn’s extraordinary journey – author Sir David Clary will join us live.

Register: https://rsc.li/3LwkwbX #ChemSky

Machine Learning-Guided Discovery and Experimental Validation of Novel Antimicrobials Against Pseudomonas aeruginosa (S3.5-MPS-Soukarieh) at University of Sheffield on FindAPhD.com PhD Project - Machine Learning-Guided Discovery and Experimental Validation of Novel Antimicrobials Against Pseudomonas aeruginosa (S3.5-MPS-Soukarieh) at University of Sheffield, listed on FindAPhD.c...

Know anyone who would be interested in a PhD using experiments and machine learning to help address anti-microbial resistance? They might like to take a look at this studentship available in Sheffield (I'm helping to supervise the ML part). www.findaphd.com/phds/project...

#compchem #machinelearning #quantumcomputing
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.

The official home of the Python Programming Language

TLDR; The PSF has made the decision to put our community and our shared diversity, equity, and inclusion values ahead of seeking $1.5M in new revenue. Please read and share. pyfound.blogspot.com/2025/10/NSF-...
🧵

Smells like a way to reward the PIs with huge groups. About time we had one of those 🙄

Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2

(EPSRC CASE) Elevating Matched Molecular Pair Analysis with AI at The University of Manchester on FindAPhD.com PhD Project - (EPSRC CASE) Elevating Matched Molecular Pair Analysis with AI at The University of Manchester, listed on FindAPhD.com

🚀 Exciting PhD in Manchester!

Work with Andrew Leach, Lia Sotorrios & me, plus a placement at MedChemica Ltd. Combine computational chemistry, AI & drug design to explore how generative AI can accelerate new medicine discovery.

#CompChem #PhDStudentship

📩 www.findaphd.com/phds/project...

It obviously happened when I was an undergrad then - 98-02.

I think that rebuild happened during my PhD, and was gutted when there was no longer a car “crashing” through the college bar wall.

As a former Alcuin student, I can only agree 😉

🚀 Last Friday, the University of Leeds hosted our RAG Models & AI Agents in Chemical Discovery and Development Workshop.

We were delighted to welcome 36 leading experts from academia, industry, and funding bodies.

Read the workshop blog here
👉 buff.ly/rNnNeXe

#AI #Chemistry #Innovation

Age yourself with a tech problem you solved.

SCSI terminator had fallen off

I'm also going to take this opportunity to advertise again that I'm recruiting postdocs to work in my group. If you have an interest in quantum dynamics, excited states, electron/energy transfers, or other things my group does (see here faygroupucla.github.io) please do get in touch.

Bubbling with ideas after the @aichemyhub.bsky.social meeting on GenAI in chemical education.

One of the more ambitious ones may be “can you use AI to identify when marking / feedback isn’t consistent with the assessment criteria?”

And, of course, the train is running late

On my way to London (Imperial) for a meeting on GenAI in Chemical Education

Looking forward to getting some ideas on how to incorporate into UG programmes

Avogadro Discussion Discussion about the Avogadro molecular editor

We're finishing up a new release, but trying to track down some bugs 🪲 #compchem

Some Windows users report Avogadro 1.99 won't even launch. If this is you and you're willing to test a new build, please let us know at discuss.avogadro.cc

Prof Ryan

Feel sorry for the poor baby who gets stuck with Welshite (pun may not work outside the UK)

Sounds familiar.

One of my colleagues has a homemade poster on his wall saying “remember to say no you ****”

Postdoc in Computational design of disordered crystalline materials (2024-224-06155) A postdoc position in computational materials chemistry is available to design sustainable materials with tailored disorder using computational chemistry and...

📣 Postdoc position in computational materials chemistry available

I am looking for a postdoc to join my group and work on computational design of disordered crystalline materials

Read more and apply here: www.vacancies.aau.dk/scientific-p...

Repost are highly appreciated!

#compchem

Promotional graphic showing the new radii (Alvarez, 2014).

We have updated the van der Waals radii for most atoms, resulting in changes to some calculations across the CSD software portfolio.

More in the blog at ccdc-info.com/3VtALbN.

#Crystallography #CompChemSky

Publishers are selling papers to train AIs — and making millions of dollars Generative-AI models require massive amounts of data — scholarly publishers are licensing their content to train them.

"Publishers selling papers to train AIs" was perhaps not the direction I was hoping to see the already questionable scientific publishing scheme take 🧪 🌍 #AcademicSky #WomenInSTEM

www.nature.com/articles/d41...

I’ve started using this to pick colour palettes. Some of them do have both red and green, but I’ve been told that the exact shades matter. colorbrewer2.org#type=sequent...

Sadly just a flying visit - viva for one of Paul’s students

Funnily enough, I walked past your office a couple of times today. Bad timing!

Sustainable Polymer Futures: Accelerated discovery platforms for next generation polymer-additives (C4-CMB-Warren) at University of Sheffield on FindAPhD.com PhD Project - Sustainable Polymer Futures: Accelerated discovery platforms for next generation polymer-additives (C4-CMB-Warren) at University of Sheffield, listed on FindAPhD.com

Interested in self-driving labs for sustainable polymer additives? If so, there's a PhD project with @nwarren.bsky.social and me that you might like. www.findaphd.com/phds/project...
It is competition based and includes UK tuition fees and an enhanced stipend thanks to our industry partner. #chemsky

OK #chemsky do your thing. I have an immediate PhD vacancy working on a MOF / crystallography / electron diffraction project with Syngenta. Home fees and stipend are covered. Spread the word!