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First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

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First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

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Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

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Dynamical structure, bonding, and thermodynamics of the superionic sublattice in alpha-AgI

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