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Solid-state chemistry

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View Data availability – Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO3−xHx from first principles calculations project

s-muhammady / Data availability – Thermodynamic stability and ion-exchange kinetics of barium titanium oxyhydride BaTiO3−xHx from first principles calculations

First-principles energy calculation input files for barium titanium oxyhydrides using Quantum ESPRESSO and corresponding NEB calculation input files for anion diffusions.

License: CC BY 4.0

Solid-state ... Density func... Oxyhydride

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Updated Jul 24, 2026

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Updated Jul 24, 2026