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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsMoW As02Mo00W05O23-2H-iso-0 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.50231762; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo01W08O34-1H-iso-1 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.57379992; Eh | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_038 disp_038 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.16179162; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2WO4/phonopy/disp_039 disp_039 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5036.15129340; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ru/0001 ru-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -524.26802031; eV | |||
| 19-Mar-2026 | /PMo P01Mo11O39-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.21793672; Eh | |||
| 19-Mar-2026 | /PMo P01Mo12O40-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.21922240; Eh | |||
| 19-Mar-2026 | /PMo P01Mo09O31-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.55714529; Eh | |||
| 19-Mar-2026 | /PMo P01Mo12O40-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.34973335; Eh | |||
| 19-Mar-2026 | /PMo P01Mo06O22-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.03116145; Eh |
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Subject
- 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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