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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/CuWO4_2/CuWO4_110_surface_defects/W_rich_regions/W_concentration_series/75_percent_W 75_percent_W | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -44432.55625239; 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/W_rich_regions/3W_1Cu_cluster 3W_1Cu_cluster | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -44433.28470083; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/W_rich_regions/4W_sequence 4W_sequence | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -45656.31133210; 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 | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/surf/slab_001 slab_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40762.79502955; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/band band | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -20390.30313641; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo07O31-12H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo07O24-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo07O24-1H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
Results 4171-4180 of 101953 (Search time: 0.006 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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