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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -403.47014207; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -211.50730065; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -963.58370171; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -742.37889267; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -767.62990226; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1209.96019694; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1320.12434814; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -813.33845863; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1456.57431681; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -295.30041572; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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