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Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
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Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
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First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
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[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
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