Browsing by Subject Photophysics
Showing results 21 to 40 of 57
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2019 | Localised-vacancy-4_001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131876.352993; eV | |||
 | 28-Aug-2019 | Localised-vacancy-4_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.947593; eV | |||
 | 28-Aug-2019 | Localised-vacancy-4_001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - | |||
 | 28-Aug-2019 | Localised-vacancy-5_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132097.805995; eV | |||
 | 28-Aug-2019 | Localised-vacancy-5_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132097.896936; eV | |||
 | 28-Aug-2019 | Localised-vacancy-5_001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131876.258127; eV | |||
 | 28-Aug-2019 | Localised-vacancy-5_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.729403; eV | |||
 | 28-Aug-2019 | Localised-vacancy-5_001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBE0-10_pbesol+u-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.716770; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.680189; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -175989.249518; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -175989.510181; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -176088.199721; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -176088.199720; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBE0-10_pbesol+u+geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132535.167411; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132535.185629; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -132311.941912; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -132311.941911; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBEsol_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | - | |||
 | 28-Aug-2019 | Pristine-001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - |