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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/CuO/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 | - | -65.83754859; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42955788; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/W_rich_regions/W_concentration_series/50_percent_W 50_percent_W | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -43208.88324270; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/antisite_defects/W_Cu_single W_Cu_single | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -41984.68733148; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.83603757; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/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 | - | -77009.83596349; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_2/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.35952258; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuWO4/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -20048.23754417; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.23905145; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuWO4_2/surf/slab_011 slab_011 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40736.29119134; eV |
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- 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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