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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO3_4/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9948.47815012; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO3_4/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 | - | -9948.48401784; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO3_4/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 | - | -9948.47439422; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO3_4/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 | - | -9948.47456406; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O3/phonopy/disp_030 disp_030 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -145.11419816; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO3_4 Cu3WO3_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9951.43390225; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/cd/0001 cd-49_5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -128.24969692; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/cd/0001 cd-49_4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -128.57261183; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/zn/0001 zn-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.56686785; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/zn/0001 zn-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.68964341; 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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