Guidelines for robust and reproducible point defect simulations in crystals - Nature Reviews Materials Point defects critically influence material properties and require accurate computational modelling for reliable predictions. This Perspective outlines best practices for defect simulations using supe...

Defect simulations are notoriously sensitive to the many choices required 👨‍💻📊

In this Perspective, we highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 defect properties, hoping to establish guidelines for robust, transparent and reproducible defect simulations 🌟

www.nature.com/articles/s41...

@agsquires.bsky.social @aronwalsh.github.io @scanlond81.bsky.social

On the day that MOFs win the Nobel Prize, we have a full house for Professor Sir Anthony Cheetham's seminar @uobchemistry.bsky.social on formate MOFS. It's standing room only!

Led by @agsquires.bsky.social with myself, @aronwalsh.github.io & @scanlond81.bsky.social

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...

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...

Looking forward to seeing the awesome science that will come out of SAM lab @kavanaghsean.bsky.social! Congratulations again!

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! ⬇️

sam-lab.net (Please share!)
Our lab – the Simulation of Advanced Materials (SAM) Lab – will use state-of-the-art computational methods to design and develop next-generation materials; primarily targeting energy applications ⚡️

I am incredibly grateful for the support of my mentors, collaborators, friends and colleagues over the past few years – too many to tag, beyond the main ones:
@scanlond81.bsky.social @aronwalsh.github.io @boriskozinsky 🙌

Certainly not news to anyone who knows me 😅
But please share with prospective students! 🙌

Computational discovery of novel oxide-based X-ray detectors at University of Birmingham on FindAPhD.com PhD Project - Computational discovery of novel oxide-based X-ray detectors at University of Birmingham, listed on FindAPhD.com

PLEASE REPOST: We have a 4-year, fully funded PhD studentship focussed on using computational chemistry to find new and improved oxides for X-ray detection, to start in October 2025. findaphd.com/phds/project.... This is open only to UK nationals.

Very gracious for David to let me off the leash on this one. Kick-started an agyrodite obsession (though I may be a bit late to the party on this one)

@agsquires.bsky.social has just published this lovely work with wolfgang zeier! pubs.acs.org/doi/10.1021/... @uobchemistry.bsky.social

💯

Call for papers: Frontiers in materials discovery - innovations and challenges in machine learning and artificial intelligence. Submit by 28 March 2025.

⏰ Not long until the submission deadline for this exciting cross-journal collection, Guest Edited by @brgoch.bsky.social, @virtualatoms.bsky.social, @molecularxtal.bsky.social, Kedar Hippalgaonkar and David Scanlon.

Full details on the scope and submission process at blogs.rsc.org/jm/2024/11/2...

This should be standard practice, especially when key methods and #CompChem codes are not in the main text, e.g. for Physical Review: "All references cited in the Supporting Materials should be listed in the reference section of the main text" journals.aps.org/authors/supp...

Assistant Professor of Computational Chemistry for Synthesis & Materials at University of Birmingham Start your UK & international job search for academic jobs, research jobs, science jobs and managerial jobs in leading universities and top...

A great new opportunity to join us at Birmingham School of Chemistry. We are looking for a highly talented computational chemist to join our growing community. Deadline February 2.

‘Old Joe’ looking spectacular each evening at the moment. Celebrations of the University of Birmingham’s 125th anniversary well under way.

Was a fun experience giving my first proper* invited conference talk for @roysocchem.bsky.social Next Gen PV!

Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅

Thanks for the invitation! @proffreitag.bsky.social #compchem

This thread recreates the warm feelings of walking through a natural history museum. I see titania and think of @scanlond81.bsky.social's study with @robertpalgrave.bsky.social and @johnbuckeridge.bsky.social (based on solid-state QM/MM #CompChemSky) www.nature.com/articles/nma...

The UK National XPS Service now on bluesky!

Mixed anion crystals FTW! Matlockite takes me back to the PhD of @virtualatoms.bsky.social in a collaboration with @scanlond81.bsky.social pubs.acs.org/doi/10.1021/...

Happy new year!
We welcome 2025 with a couple of new publications from the group. In the paper published in J. Mater. Chem. A, the effect of Zn and Ti substitution in P3-phase Na-ion battery cathodes has been investigated
pubs.rsc.org/en/content/a...

GitHub - SMTG-Bham/ShakeNBreak: Defect structure-searching employing chemically-guided bond distortions Defect structure-searching employing chemically-guided bond distortions - SMTG-Bham/ShakeNBreak

It makes use of two other #OpenSource packages we have been actively developing with @kavanaghsean.bsky.social and @scanlond81.bsky.social: github.com/SMTG-Bham/Sh... and github.com/SMTG-Bham/do....

An extended graphical abstract showing predicted solar cell efficiency vs growth conditions

A 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/...

Kit McColl giving his talk

From last night, Kit McColl from Bath presenting his work on oxygen redox activity in battery cathodes and the resulting formation of nanoconfined molecular oxygen bubbles. #SSCGXmas #chemsky

Ghosts of SSCGXmas meetings past

Perovskite tolerance factors

Say something here about AI

Rob Palgrave (@robertpalgrave.bsky.social) from UCL kicking off the morning after the night before of #SSCGXmas with a talk on the (structural) chemistry of halide perovskites #chemsky

Ferdi Schüth giving his talk

David Scanlon introducing Ferdi Schüth

Second plenary talk of #SSCGXmas by Ferdi Schüth from Max-Planck Mülheim on mechanochemistry for catalyst synthesis and catalysis, introduced by @scanlond81.bsky.social #chemsky

GitHub - hspark1212/DAC-SIM: A molecular simulation package integrating MLFFs in MOFs for DAC A molecular simulation package integrating MLFFs in MOFs for DAC - hspark1212/DAC-SIM

The #OpenSource code respository is over on Github: github.com/hspark1212/D...

A schematic of gas adsorption in a porous solid along with a plot of heat of adsorption for CO₂ vs H₂0

A holiday treat for direct air capture of CO₂ with metal-organic frameworks 🎄 A #preprint led by @hspark1212.bsky.social & @yunsunglim.bsky.social with:
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky