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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/Cu2WO4/phonopy/disp_057 disp_057 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16113300; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_058 disp_058 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15900267; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/cu/111 cu-97N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -287.15886039; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/cu/111 cu-87N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -278.42969611; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/cu/111 cu-87N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -278.13900494; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.27232082; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.64086205; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/pd/111 pd-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -271.34825764; eV | |||
| 19-Mar-2026 | /AsMoW As02Mo02W03O23-2H-iso-2 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.38819748; Eh | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/011 011 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17080090; 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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