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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/aromatics2/ir/111 ir-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.28090444; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/gas 39N4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.52906405; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo05W06O39-0H-iso-1834920 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.40441239; Eh | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.72220357; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -410.54779561; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.98296269; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.23784670; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.23999431; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.24084882; eV | |||
 | 1-Mar-2022 | Alternative_attempt | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -888.06497048; 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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