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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/Cu3WO6/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 | - | -10288.89394220; eV | |||
 | 8-Apr-2025 | /CN_vs_strain Cu310_Oadatom_nostrain | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -794.89372351; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1351.39874427; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -768.88636158; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -991.89069886; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1240.66756736; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77010.67594923; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77008.97813948; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77010.30610825; 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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