@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!
October 8, 2025 at 12:08 PM
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!
Reposted
September 29, 2025 at 12:25 PM
Reposted
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...
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
September 29, 2025 at 12:23 PM
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...
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...
Reposted
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! ⬇️
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
September 11, 2025 at 2:27 PM
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! ⬇️
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
Reposted
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 ⚡️
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 ⚡️
September 11, 2025 at 2:29 PM
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 ⚡️
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 ⚡️
Reposted
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 🙌
@scanlond81.bsky.social @aronwalsh.github.io @boriskozinsky 🙌
September 11, 2025 at 2:29 PM
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 🙌
@scanlond81.bsky.social @aronwalsh.github.io @boriskozinsky 🙌
Reposted
Certainly not news to anyone who knows me 😅
But please share with prospective students! 🙌
But please share with prospective students! 🙌
September 11, 2025 at 2:29 PM
Certainly not news to anyone who knows me 😅
But please share with prospective students! 🙌
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
August 4, 2025 at 10:33 AM
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.
Reposted
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
March 13, 2025 at 8:26 PM
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
March 13, 2025 at 8:12 PM
@agsquires.bsky.social has just published this lovely work with wolfgang zeier! pubs.acs.org/doi/10.1021/... @uobchemistry.bsky.social
Reposted
⏰ 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...
Full details on the scope and submission process at blogs.rsc.org/jm/2024/11/2...
March 13, 2025 at 8:12 AM
⏰ 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...
Full details on the scope and submission process at blogs.rsc.org/jm/2024/11/2...
Reposted
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...
January 31, 2025 at 5:35 PM
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...
Reposted
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
January 15, 2025 at 1:12 PM
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.
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‘Old Joe’ looking spectacular each evening at the moment. Celebrations of the University of Birmingham’s 125th anniversary well under way.
January 29, 2025 at 7:10 PM
‘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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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
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social
January 22, 2025 at 3:55 PM
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
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Reposted
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...
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
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
January 14, 2025 at 6:59 AM
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...
Reposted
The UK National XPS Service now on bluesky!
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
January 13, 2025 at 9:24 AM
The UK National XPS Service now on bluesky!
Reposted
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/...
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
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
January 10, 2025 at 9:36 AM
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/...
Reposted
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...
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
January 7, 2025 at 5:18 PM
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...
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...
Reposted
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
December 19, 2024 at 8:20 AM
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....
Reposted
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/...
December 19, 2024 at 8:18 AM
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/...
Reposted
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
December 17, 2024 at 9:55 AM
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
Reposted
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
December 16, 2024 at 3:51 PM
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
Reposted
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
December 16, 2024 at 8:58 AM
The #OpenSource code respository is over on Github: github.com/hspark1212/D...