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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo09O37-19H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo09O37-16H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo09O38-16H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-15N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -319.80288425; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/au/111 au-5601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -217.46448548; eV | |||
 | 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/Cu_concentration_series/100_percent_Cu 100_percent_Cu | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -35815.17177429; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/Cu_concentration_series/75_percent_Cu 75_percent_Cu | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -37051.09673018; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/Cu_concentration_series/50_percent_Cu 50_percent_Cu | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38287.31555670; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/Cu_concentration_series/25_percent_Cu 25_percent_Cu | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -39523.69333235; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/oxygen_vacancies/O_vac_surface_double O_vac_surface_double | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40738.64402446; eV |
Results 82631-82640 of 104124 (Search time: 0.05 seconds).
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Subject
- 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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