Bonan Zhu

PDRA working on battery materials at University College London

[Seán Kavanagh @Kavanagh_Sean_]

Work led by @1stbz from his time at @scan 's group @UCLChemistry 💪

JOSS paper now published here!
https://t.co/oGzwkQvLSb

[Seán Kavanagh @Kavanagh_Sean_]

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...)
https://t.co/j32KcmIsvm

[David Scanlon @scanlond81]

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.

[David Scanlon @scanlond81]

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. https://t.co/ErZU1YH2l9 @UoBChemistry @uob_bear @ARCHER2_HPC

[Bonan Zhu @1stbz]

Useful reading for people working with DFT 🚀

[Nature Reviews Physics @NatRevPhys]

How to verify the precision of DFT implementations via reproducible and universal workflows
@icmabCSIC @psich_en @EPFL_en @nccr_marvel @max_center2 @aiidateam @madsenag
https://t.co/QAFkfcOGir Free to read 🔓

[Dan Han @DanHan88889636]

Now online.
Our work about multi-anion antiperovskite as TEs. 🤠
@scanlond81 @1stbz @KieranBSpooner
@econversion_de
https://t.co/TdN0wnmBmy

[Dr. Rachel Kurchin @rachel_kurchin]

Boy, do I have a language for you!

[David Scanlon @scanlond81]

@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?

[David Scanlon @scanlond81]

@ClarkegroupOx @nicoladkelly @InorgChem Great Collab with @ClarkegroupOx , all calcs done by Jiayi Cen and @1stbz. @UCLChemistry @tyc_london @UCLFutureMat @ucl_arc

[Bonan Zhu @1stbz]

Memories of #MC16 - I was shocked by the quality science and Irish fresh sea breeze!

[Volker Deringer @vl_deringer]

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 😀)

[Bonan Zhu @1stbz]

@Andrew_S_Rosen Well spotted. There is a live tool to try/debug: https://t.co/OQ6tV06EBZ. Also GitHub Markdown render supports it natively, so the diagram can be rendered on the webpages.

[JOSS @JOSS_TheOJ]

Just published in JOSS: 'SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations' https://t.co/Is61PDObFN

[David Scanlon @scanlond81]

Just accepted in @JMaterChem A, a defect chemistry study of the spinel LMNO cathode for Li-ion batteries: https://t.co/97CCx7vS9n, from PhD student Jiayi Cen, @1stbz @Kavanagh_Sean_ and Alex Squires. @FI_Futurecat @UCLChemistry @ucl_arc @tyc_london

[Bonan Zhu @1stbz]

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: https://t.co/3IxMG4Be4B. @danwdavies @1stbz @lonepair @UCLChemistry @UCLFutureMat @ucl_arc

[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: https://t.co/3IxMG4Be4B. @danwdavies @1stbz @lonepair @UCLChemistry @UCLFutureMat @ucl_arc

[David Scanlon @scanlond81]

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

[Dr yasmine alhamdani @alhamdani_yas]

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.

[Bonan Zhu @1stbz]

@physics_ang @condensedmatter Congrats! 🍾🍾🍾🍾

[David Scanlon @scanlond81]

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! https://t.co/rODDiSnNXw