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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/OER/MnO2/MOH MOH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -671.42681413; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnO2/H2/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.63216523; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnO2/MO MO | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -666.88331791; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnO2/H2 H2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.77203819; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface co2-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1475.79664823; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface co2-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -307.13296583; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine cl-o-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1463.14822146; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface slab-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -201.76019309; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface so2-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -389.30839539; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface so2-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -416.47923307; eV |
Results 100541-100550 of 103542 (Search time: 0.056 seconds).
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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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