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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2026 | /Cu_100/cation/OH_top_iv/Cs Cs | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.61373118; eV | |||
| 9-Sep-2026 | /Cu_100/cation/OH_fcc_i/Cs Cs | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.12356379; eV | |||
| 9-Sep-2026 | /Cu_111/planar/OH_fcc OH_fcc | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -331.19253747; eV | |||
| 9-Sep-2026 | /Cu_111/planar/OH_hcp OH_hcp | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -331.12769850; eV | |||
| 9-Sep-2026 | /Cu_100/cation/OH_top_iv/K K | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.54221400; eV | |||
| 9-Sep-2026 | /Cu_111/reconstructed/OH_top_i Ejection | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 9-Sep-2026 | /Cu_111/reconstructed/OH_top_i NEB | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 9-Sep-2026 | /Cu_111/planar/alone alone | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -320.22726506; eV | |||
| 10-Sep-2026 | /Cu_111/reconstructed/OH_fcc_i OH_fcc_i | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -329.31991463; eV | |||
| 10-Sep-2026 | /Cu_100/cation/OH_top_iv/Li Li | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -396.91214423; eV |
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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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