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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.62850838; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Ni_Fe_N_din4_x2_c1_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.42195933; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo06W05O39-0H-iso-18159368 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.34496973; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo10W01O39-1H-iso-4037760 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.11174494; Eh | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -915.58845961; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/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 | - | -20048.23913254; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/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 | - | -20048.24109532; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/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 | - | -20048.24006406; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/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 | - | -20048.24007542; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/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 | - | -20048.23588000; 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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