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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_surface_pristine-like h2o-ip-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -391.98860903; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -756.05374619; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -977.37974332; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -861.97250098; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -906.97845726; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1224.07567849; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -384.33617426; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -391.55855890; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -414.22508486; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-dis-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -385.92774811; eV |
Results 97801-97810 of 103542 (Search time: 0.057 seconds).
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Subject
- 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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