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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface na-m-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -334.71138933; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface cl-m-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -821.20561400; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1538.32358090; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1153.52039076; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1109.74779288; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -764.18719438; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -917.26352999; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -960.69282601; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1318.19289746; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface slab-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1207.80325891; 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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