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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2021ZrO2_Ca-ZrO2_double-vac_Surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-106310.032048; eV
thumbnail.jpeg16-Feb-2021ZrO2_StoichiometricSurf_PBEde Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107528.860846; eV
thumbnail.jpeg16-Feb-2021ZrO2_Ca-doped_Surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-106754.942626; eV
thumbnail.jpeg16-Feb-2021ZrO2_VO2c_surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107083.966691; eV
thumbnail.jpeg16-Feb-2021ZrO2_VO4c1_surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107084.168613; eV
thumbnail.jpeg16-Feb-2021CO2_Ca-ZrO2de Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107806.732580; eV
thumbnail.jpeg16-Feb-2021CO2_ZrO2-V(1)de Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-108137.696402; eV
thumbnail.jpeg16-Feb-2021CO2_ZrO2-V(2)de Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-108135.640593; eV
thumbnail.jpeg16-Feb-2021CO2__Ca-ZrO2-D(2)de Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107361.757724; eV
thumbnail.jpeg16-Feb-2021CO2__Ca-ZrO2-D(1)de Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107363.647133; eV
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