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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | h_16_cu_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -833.06432758; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/rh/111 rh-a801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -456.98317879; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/gas 4bN1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.58634468; eV | |||
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1133.35511476; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.89479938; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.88803302; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/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 | - | -10288.88965474; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/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 | - | -10288.89244904; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/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 | - | -10288.89492458; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/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 | - | -10288.88467608; 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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