#ElectronicStructure

Max Planck Institute of Colloids & Interfaces (MPICI)

@mpici.bsky.social

4 months ago

MSE 2026 in Darmstadt (Germany) & Online MSE Congress is the leading international Materials Science and Engineering Congress in Germany. The scientific program features world-renowned experts and aspiring young researchers. The congress wil...

Send you abstract for " #Microscopy #Characterization of Soft-Hard #Interfaces”

(29 Sep-1 Oct.'26, Darmstadt, part of the #MSE-2026 congress of the @dgm-ev.bsky.social ky.social

Deadline: 31 Jan 2025
All ingo: dgm.de/mse/2026
#chemsky #biology #physics #geology #electronicstructure

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Pure Science

@purescience.news

9 months ago

Bridging the gap between Hammett parameters and the electronic structure of aromatic systems Occupation of effective atomic orbitals used to quantify and predict Hammett parameters

Bridging the gap between Hammett parameters and the electronic structure of aromatic systems #Science #Chemistry #PhysicalChemistry #HammettParameters #AromaticSystems #ElectronicStructure

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Nicolas

@nicolasn.bsky.social

11 months ago

Reposting
#julialang #julia #programming #coding #electronicstructure #compchem #opensource

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Dr Christopher D. Woodgate

@chriswoodgate.bsky.social

1 year ago

Ab initio calculations of the phase behavior and subsequent magnetostriction of ${\mathrm{Fe}}_{1\ensuremath{-}x}{\mathrm{Ga}}_{x}$ within the disordered local moment picture A holistic approach for studying both the nature of atomic order and finite-temperature magnetostrictive behavior in the binary alloy Galfenol (${\mathrm{Fe}}_{1\ensuremath{-}x}{\mathrm{Ga}}_{x}, 0\en...

Up first, my very first journal article, published in 2021 in Physical Review B:

doi.org/10.1103/Phys...

We studied the phase behaviour and #Magnetostrictive properties of Fe-Ga #Alloys using #ElectronicStructure calculations, showing how #Magnetic properties are connected to atomic arrangements

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Attila Cangi

@attilacangi.bsky.social

1 year ago

Predicting electronic structures at any length scale with machine learning - npj Computational Materials npj Computational Materials - Predicting electronic structures at any length scale with machine learning

Time for a virtual handshake. Meet #MALA, the Materials Learning Algorithms for predicting the #ElectronicStructure based on #MachineLearning for length scales well beyond standard #DFT. Here we model a stacking fault in a #beryllium slab with > 100,000 atoms. #CompChem #MatSci

tinyurl.com/49apzhbz

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Pierpaolo Morgante at the GPS2026 (He/His)

@piermorgante.bsky.social

1 year ago

Really happy to see this out in #ElectronicStructure: "Roadmap on methods and software for electronic structure based simulations in chemistry and materials" spearheaded by the one and only @aimsduke.bsky.social 😍⚗️🧪 #compchem iopscience.iop.org/article/10.1...

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Posts tagged #ElectronicStructure