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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Feb-2026 | /Interfaces-MLIP/DFT-single-points/CeO₂-M/CeO₂-Pd CeO₂-Pd-6vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -487.30699567; eV | |||
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -854.21426571; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1322.87364256; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -968.32801551; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -747.49357244; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.07845075; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1213.13308455; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-hom-a-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -374.39682991; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface co-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1960.55453919; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface co-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1467.14101891; eV |
Results 101411-101420 of 103529 (Search time: 0.055 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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