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Filtering by: Keyword First-principles calculations

Stability of Correlated Insulating States in Molecular Conductors from First-Principle...

Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO...

First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface

[Research Highlights Vol.21] Supercomputing in materials science: First-principles sim...