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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/026 026 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16515906; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/cu/111 cu-13_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.27110113; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ru/0001 ru-a801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -546.24896532; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/gas 3623 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -62.96965736; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.10080956; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_005 disp_005 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11479385; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11214224; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11161853; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_007 disp_007 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11286791; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11188314; eV |
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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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