Bonan Zhu retweetledi
Work led by @1stbz from his time at @scan 's group @UCLChemistry 💪
JOSS paper now published here!
doi.org/10.21105/joss.…
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Bonan Zhu
38 posts
Bonan Zhu
@1stbz
PDRA working on battery materials at University College London
London, England Katılım Mayıs 2020
58 Takip Edilen56 Takipçiler
Bonan Zhu retweetledi
Band unfolding can be a pain😩
But powerful insights to electronic structure in disordered/alloyed/doped materials, surfaces, interfaces...
➡️ easyunfold; streamlined calc setup/parsing, wide analysis functionality (orbital/site-projected, eff mass...)
smtg-bham.github.io/easyunfold
GIF
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Bonan Zhu retweetledi
End of an era, as @Kavanagh_Sean_ has passed his PhD Viva @UCLChemistry. Thanks to @MMMGroupYork and Richard Catlow for examining. Pictured here is Seán with proud co-supervisor @lonepair, Keith, and myself. He is off to join @bkoz37 and the @Materials_Intel group in Harvard.
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Bonan Zhu retweetledi
First preprint of 2024, excellent work from visiting CSC student Wenzhen, @Kavanagh_Sean_ and @KieranBSpooner on understanding the importance of orbital engineering for new high performance thermoelectrics. tinyurl.com/3xkrh5ca @UoBChemistry @uob_bear @ARCHER2_HPC
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Bonan Zhu retweetledi
Now online.
Our work about multi-anion antiperovskite as TEs. 🤠
@scanlond81 @1stbz @KieranBSpooner
@econversion_de
cell.com/matter/pdf/S25…
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Bonan Zhu retweetledi
Boy, do I have a language for you!
GIF
Dillon Niederhut PhD@dillonniederhut
One of the weird things about working in the #Python community is that our core technologies are mostly not written in Python. If someone wants to contribute code, now they have two problems. - Michael Droettboom at #SciPy2023
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Bonan Zhu retweetledi
@Robert_Palgrave @JarvistFrost @ZwijCompChem @DrYGChung @lonepair @sineatrix what is the formation energy of Cu on the Pb site? How feasible is the doping? Can you expect a large concentration? Also with the large distortion, what does this mean for the XRD pattern? They would be quite different to what is reported in the experimental paper?
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Bonan Zhu retweetledi
@ClarkegroupOx @nicoladkelly @InorgChem Great Collab with @ClarkegroupOx , all calcs done by Jiayi Cen and @1stbz. @UCLChemistry @tyc_london @UCLFutureMat @ucl_arc
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Bonan Zhu retweetledi
Super #compchem line-up on the first day of #MC16, with a keynote by @MolecularXtal and several contributed talks across the field. (Shout out also to @ZakMachachi 😀)
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@Andrew_S_Rosen Well spotted. There is a live tool to try/debug: mermaid.live. Also GitHub Markdown render supports it natively, so the diagram can be rendered on the webpages.
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I just learned about the diagramming tool Mermaid (mermaid.js.org) and am in love. The markdown-based approach is so simple! 😍
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Bonan Zhu retweetledi
Just published in JOSS: 'SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations' doi.org/10.21105/joss.…
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Bonan Zhu retweetledi
Just accepted in @JMaterChem A, a defect chemistry study of the spinel LMNO cathode for Li-ion batteries: tinyurl.com/ye9b3kcx, from PhD student Jiayi Cen, @1stbz @Kavanagh_Sean_ and Alex Squires. @FI_Futurecat @UCLChemistry @ucl_arc @tyc_london
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Check this out! We have performed a systematic screening of new nitride perovskites using chemical and structural ideas with rigorous verifications of thermal dynamic and dynamic stabilities.
David Scanlon@scanlond81
Just out on @arxiv, @BastienGrosso led a systematic #compchem screening for new nitride perovksites, finding some interesting synthetic targets with some cool potential applications: arxiv.org/abs/2304.05450. @danwdavies @1stbz @lonepair @UCLChemistry @UCLFutureMat @ucl_arc
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Bonan Zhu retweetledi
Just out on @arxiv, @BastienGrosso led a systematic #compchem screening for new nitride perovksites, finding some interesting synthetic targets with some cool potential applications: arxiv.org/abs/2304.05450. @danwdavies @1stbz @lonepair @UCLChemistry @UCLFutureMat @ucl_arc
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Bonan Zhu retweetledi
Very happy to present PhD number 10 from the group, Dr @Lu_is_a_Herring. A delight to have had you in the group! Here is Luisa pictured with her examiners @keeeto2000 and Dr Rob Bell.@UCLChemistry @tyc_london
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Bonan Zhu retweetledi
Excited to have Dr @EnricoBerardo from Ab Initio Software speaking to the TYC forum tomorrow at UCL! @tyc_london
Starts at 11 am and includes 🥪🥤
Due to tube strikes it'll be a hybrid event with zoom for those who want to follow online! If you need the link, get in touch.
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Bonan Zhu retweetledi
PLEASE RETWEET: We have a 12 month PDRF available, using #compchem to study new Na-ion battery materials as part of the @NaNexgen project. Come and join the fun in @UCLChemistry in lovely London! tinyurl.com/58a3np25
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