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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 As02Mo00W05O23-1H-iso-0 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.51590250; Eh | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.24193613; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_013 disp_013 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.24059031; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.23833134; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.23841378; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_016 disp_016 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.24064687; eV | |||
 | 8-Apr-2025 | /strained100 100_-5_0strain-1CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 19-Nov-2025 | Int2d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD LANL2DZ GENECP | -3899.64761947; Eh | |||
 | 19-Nov-2025 | Int1b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD LANL2DZ GENECP | -3899.61956477; Eh | |||
 | 19-Nov-2025 | Int1d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD LANL2DZ GENECP | -3899.62234020; Eh |
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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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