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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/Cu4H2O/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 | - | - | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -6.56778699; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/INCAR_config_1 U_4_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -733.49600689; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuO/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -65.83731069; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu3WO6/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10288.89244904; 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 | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_027 disp_027 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41313507; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_025 disp_025 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41761378; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41629009; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuWO4_3/config_0 config_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20053.38609697; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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