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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c1/CH2OH/phonopy/012 012 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17103703; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo09W02O39-2H-iso-8064864 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.17003615; Eh | |||
| 19-Mar-2026 | /AsMoW As02Mo03W02O23-0H-iso-50 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.34067685; Eh | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_073 disp_073 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16690710; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_075 disp_075 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15080251; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_076 disp_076 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16883467; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_079 disp_079 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15794816; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_077 disp_077 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15124192; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_078 disp_078 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16818831; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_074 disp_074 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15288272; 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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