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Seán Kavanagh @kavanaghsean.bsky.social · 21/01/2026

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...

nature.com

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...

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scanlond81.bsky.social @scanlond81.bsky.social · 08/10/2025

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!

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Seán Kavanagh @kavanaghsean.bsky.social · 29/09/2025

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...

chemrxiv.org

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...

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Seán Kavanagh @kavanaghsean.bsky.social · 11/09/2025

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! ⬇️

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Seán Kavanagh @kavanaghsean.bsky.social · 11/09/2025

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 ⚡️

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Seán Kavanagh @kavanaghsean.bsky.social · 11/09/2025

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 🙌

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Seán Kavanagh @kavanaghsean.bsky.social · 11/09/2025

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

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scanlond81.bsky.social @scanlond81.bsky.social · 04/08/2025

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.

findaphd.com

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

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Alex Squires @agsquires.bsky.social · 13/03/2025

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)

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scanlond81.bsky.social @scanlond81.bsky.social · 13/03/2025

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

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Journal of Materials Chemistry A, B, C @jmaterchem.rsc.org · 13/03/2025

⏰ 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...

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

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Aron ⇋ e⁻ @aronwalsh.github.io · 31/01/2025

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...

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Neil Champness @nchampness.bsky.social · 15/01/2025

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.

jobs.ac.uk

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...

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Neil Champness @nchampness.bsky.social · 29/01/2025

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

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Seán Kavanagh @kavanaghsean.bsky.social · 22/01/2025

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

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Aron ⇋ e⁻ @aronwalsh.github.io · 14/01/2025

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...

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Robert Palgrave @robertpalgrave.bsky.social · 13/01/2025

The UK National XPS Service now on bluesky!

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Aron ⇋ e⁻ @aronwalsh.github.io · 10/01/2025

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/...

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Armstrong Group @ara-battery.bsky.social · 07/01/2025

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...

pubs.rsc.org

Optimisation of a P3 phase with superior high voltage reversibility

Activation of oxygen anion redox represents an effective method of increasing the specific capacity as well as raising the operating voltage of layered sodium transition metal oxides. However, these r...

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Aron ⇋ e⁻ @aronwalsh.github.io · 19/12/2024

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/...

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

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Martijn Zwijnenburg @zwijcompchem.bsky.social · 17/12/2024

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

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Martijn Zwijnenburg @zwijcompchem.bsky.social · 17/12/2024

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

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Martijn Zwijnenburg @zwijcompchem.bsky.social · 16/12/2024

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

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Aron ⇋ e⁻ @aronwalsh.github.io · 16/12/2024

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

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

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Kasper Tolborg @kaspertolborg.bsky.social · 16/12/2024

📣 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

vacancies.aau.dk

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...

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Robert Palgrave @robertpalgrave.bsky.social · 16/12/2024

How you know Christmas has really begun: start of the RSC Solid State Chemistry Christmas Meeting at University of Birmingham

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Martijn Zwijnenburg @zwijcompchem.bsky.social · 16/12/2024

On my way to Birmingham for the @roysocchem.bsky.social Solid State Chemistry group Christmas meeting #chemsky #compchem

View through the waiting room window at Milton Keynes station

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Martijn Zwijnenburg @zwijcompchem.bsky.social · 12/12/2024

Wow, indeed. We predicted 15+ years ago that thermodynamically there was in principle nothing stopping extra large pore zeolites from being synthesised* (pubs.acs.org/doi/full/10....) and it's cool that such zeolites are indeed now being prepared experimentally. #chemsky #pormatsky #compchem

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Aron ⇋ e⁻ @aronwalsh.github.io · 16/12/2024

The Solid State Chemistry Group Christmas Meeting is an annual highlight that roams the UK. Shockingly, it’s my first time inside the University of Birmingham, which has become a magnet for excellent chemists #ChemSky

A photograph of the University of Birmingham campus around 7:30am

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