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Happy to share our publication on electron-phonon coupling in the infinite layer nickelates using DFT+GW
PRB Editors' Suggestion: Preempted #phonon-mediated #superconductivity in the infinite-layer #nickelates Q. N. Meier, J. B. de Vaulx, F. Bernardini, A. S. Botana et al., Phys. Rev. B 109, 184505 ➡️ go.aps.org/3wn0lpE #EdSugg #physics #condmat @APSPhysics
Very happy to see our work on H2 gas adsorption on metal decorated graphene be published in @jcp_papers with @AZen3 and Dario Alfè! We used 🔥quantum Monte Carlo🔥 to get some 🎯 adsorption energies and DFT 🏋🏻♀️ to get an idea of what's going on, read here: doi.org/10.1063/5.0174…
WE’RE HIRING! If you’re experienced in first-principles calculations and you’re interested in magnetism, ferroelectricity and/or their combination, please take a look at the ad!
📣 NMR Crystallography 2024 - submit your abstract by 18th December! More details here: ccdc-info.com/49mWvf5 #crystallography #computationalchemistry
Want to see if a higher-order multipole is the primary order parameter for your favorite phase transition? Use Max's just-published constrained multipoles code to calculate whether it lowers the energy of your system: journals.aps.org/prresearch/abs…
Last days to register for Smarter7 ! set.kuleuven.be/nmr/smarter7
Smarter Crystallography is a convergence research approach elucidating the structure and properties of complex materials. #SMARTER7 aims to bring together intellectually-diverse researchers from solid-state Magnetic Resonance and other spectroscopic techniques, diffraction, ...
Not only have #USS mismanaged our pensions - forcing everyone to pay more - they've also mishandled our personal data. I hope they've referred themselves and #capita to @ICOnews. How many have been affected? @Moneybox @guardian will you investigate?
Applications now open for our #ML for atomistic simulations autumn school! psdi.ac.uk/ml-school-2023 In collaboration with @psds_uk @AISciNet @SciComp_STFC @CCP5UK #machinelearning #phdtraining
🎖️ The RSE LORD KELVIN MEDAL has been awarded to Professor Sharon Ashbrook FRSE, @univofstandrews for her pioneering work using solid-state NMR spectroscopy to understand the local structure, disorder and chemical reactivity in inorganic materials. rse.org.uk/outstanding-ac…
Come work with me on DFT modelling of helical dipole textures in quadruple perovskites, in close collaboration with experiment. PhD funding available; project description ucl-epsrc-dtp.github.io/2023-24-projec… and details on applying ucl.ac.uk/epsrc-doctoral…
PLEASE RETWEET: PDRA position available in my group to work on Na-ion Batteries as part of the @NaNexgen project! jobs.ac.uk/job/CVQ888/res…. Come and join the battery fun!
Want to join the CoSeC Conference this Thursday but unable to travel to Manchester? Good news... you can now register to join virtually and listen to the presentations online ⬇️⬇️⬇️ 🎟️ stfc.ac.uk/CIUK
Now out in @PhysRevMater as an Editors’ Suggestion: @agsquires leading a collaborative effort with @lonepair and @scanlond81 on modelling electronic conductivity in nominally insulating materials, and applying this to the solid electrolyte Li7La3Zr2O12. doi.org/10.1103/PhysRe…
Most 'automated' DFT workflows are also like this 😂
By far, the most accurate representation of machine learning pipelines in the real world 🍿 😀
📢Today at 1-2pm UK time! The @ccp_nc online meeting on dispersion corrections to DFT and NMR crystallography with Dr Peter Byrne! If you don't already have the Zoom link but want to join, DM me! #SSNMR #NMRChat
Check out our latest ML work on using distortion modes as features to find new structural polymorphs! We used it on BiFeO3 and found many low-energy ones! @BastienGrosso @NicolaSpaldin arxiv.org/abs/2206.04117
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