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...

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...

nature.com

@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

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

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! 🙌

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

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 · 2y ago

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

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

⏰ 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...

Simon Krause@simonkrause.bsky.social · 2y ago

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?

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...

jobs.ac.uk

‘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

Marina Freitag@proffreitag.bsky.social · 2y ago

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

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, Hunter of Rocks@nadwgab.bsky.social · 2y ago

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

The UK National XPS Service now on bluesky!

HarwellXPS@harwellxps.bsky.social · 2y ago

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

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, Hunter of Rocks@nadwgab.bsky.social · 2y ago

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

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...

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

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/...

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

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

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

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

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

github.com

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

📣 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

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...

vacancies.aau.dk

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