A quantum molecular dynamics study of the cubic phase of BaTiO3 and BaZrO3

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Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

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H/D isotope effect of proton conductivity and proton conduction mechanism in oxides

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Crystal structure of BaTiO₃in the cubic phase

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Computational Studies of Protons in Perovskite-Structured Oxides

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