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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | /System_B_without_the_silyl_group Bh | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1170.64729402; Eh | |||
 | 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/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/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/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/W_rich_regions/W_concentration_series/25_percent_W 25_percent_W | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -41984.73784170; eV | |||
 | 10-Sep-2025 | LiI(THF)3 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -716.518139777; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/3Cu_1W_cluster 3Cu_1W_cluster | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -37051.09673014; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo06O27-11H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 8-Aug-2025 | Quinoxailine-axial_comple-methylene_down | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -4139.977828341; Eh |
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- 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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