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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-Mar-2026 | /PMo P01Mo09O34-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -14.17811492; Eh | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_046 disp_046 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16720115; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_047 disp_047 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16771217; eV | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo08W04O40-2H-iso-174320640 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29475104; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo06W03O31-0H-iso-122649 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.64488182; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo07W04O39-0H-iso-81504 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.27831637; Eh | |||
![]() | 19-Mar-2026 | /AsMoW As01Mo02W04O22-0H-iso-12 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.09462203; Eh | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_054 disp_054 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15964859; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_055 disp_055 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15652593; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_056 disp_056 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16161854; 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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