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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/PBE-111kp/Pristine h2-het-b-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1125.22482903; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1554.24832407; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -766.18937852; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1330.66176556; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine 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 | - | -919.92555631; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1220.69500247; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -972.14521562; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-hom-a-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1170.73030834; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_111/MOH/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1024.30482457; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_111/MOOH/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1034.92384174; eV |
Results 100421-100430 of 103542 (Search time: 0.09 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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