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scanlond81.bsky.social @scanlond81.bsky.social · 16h

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 · 9d

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

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Seán Kavanagh @kavanaghsean.bsky.social · 9d

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...

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...

chemrxiv.org

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scanlond81.bsky.social @scanlond81.bsky.social · 27d

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

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Seán Kavanagh @kavanaghsean.bsky.social · 27d

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 · 27d

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 · 27d

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 · 27d

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

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scanlond81.bsky.social @scanlond81.bsky.social · Aug 4

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.

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

findaphd.com

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Alex Squires @agsquires.bsky.social · Mar 13

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)

scanlond81.bsky.social @scanlond81.bsky.social · Mar 13

@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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scanlond81.bsky.social @scanlond81.bsky.social · Mar 13

@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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scanlond81.bsky.social @scanlond81.bsky.social · Mar 13

💯

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Journal of Materials Chemistry A, B, C @jmaterchem.rsc.org · Mar 13

⏰ 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 · Jan 31

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...

Simon Krause @simonkrause.bsky.social · Jan 31

Hi #chemsky I need your help. Do you know of any #Chem journals that will publish all references listed in ESI also (again) in the manuscript so they are tracked for citations?

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Neil Champness @nchampness.bsky.social · Jan 15

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.

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...

www.jobs.ac.uk

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Neil Champness @nchampness.bsky.social · Jan 29

‘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 · Jan 22

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

Marina Freitag @proffreitag.bsky.social · Jan 16

Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social

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Aron ⇋ e⁻ @aronwalsh.github.io · Jan 14

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...

Nadine, Haunter of Rocks 👻 @nadwgab.bsky.social · Jan 13

13 of #365Minerals 🧪⚒️

Anatase:
- Titanium dioxide mineral
- Pure TiO2 is white, anatase is coloured by impurities
- A polymorph of brookite & rutile (same formula, different structure); anatase is the most common & stable polymorph
- Will change into rutile at 550-1000°C #minerals #MineralMonday

A colourless, translucent quartz prism peppered with metallic dark blue to grey bipyramidal anatase crystals. From Matskorhæ, Vestland, Norway.

Specimen on display in the Natural History Museum, London.

Large bronzy-brown anatase prism perched on a bed of white opaque adularia crystals, with some chlorite. Label text: Large prism with adularia and chlorite. Binntal, Switzerland.

Specimen on display in the Natural History Museum, London.

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Robert Palgrave @robertpalgrave.bsky.social · Jan 13

The UK National XPS Service now on bluesky!

HarwellXPS @harwellxps.bsky.social · Jan 13

We're now active on #Bluesky! Follow us here for more XPS insights

a group of minions are standing next to each other with the words welcome to the club

ALT: a group of minions are standing next to each other with the words welcome to the club

media.tenor.com

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Aron ⇋ e⁻ @aronwalsh.github.io · Jan 10

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/...

Nadine, Haunter of Rocks 👻 @nadwgab.bsky.social · Jan 10

10 of #365Minerals 🧪⚒️

Matlockite:
- Named after the type locality Matlock in Derbyshire, England
- An extremely rare lead halide mineral
- Occurs in the oxide zone of lead-bearing mineral deposits #minerals

A pale yellow composite bipyramidal crystal on a grey granular looking matrix containing sphalerite and baryte. From Cromford, Derbyshire, England.

Specimen on display in the Natural History Museum, London.

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Armstrong Group @ara-battery.bsky.social · Jan 7

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...

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...

pubs.rsc.org

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Aron ⇋ e⁻ @aronwalsh.github.io · Dec 19

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....

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

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

github.com

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Aron ⇋ e⁻ @aronwalsh.github.io · Dec 19

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 · Dec 17

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 · Dec 17

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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