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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_subsurface h2-hom-b-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -748.00568687; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-b-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -854.37409390; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like co-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -912.77565653; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like slab-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -751.67356908; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-b-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -374.00719123; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-b-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -380.78886260; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnO2/MOH/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -668.85251866; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnO2/M M | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -661.77099152; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like slab-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1945.58651123; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-b-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -909.31975432; 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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