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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/aromatics/au/111 au-8a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.88535492; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/au/111 au-7801-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -244.16751435; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-39N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.52952802; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-39N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.22144480; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-39N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.80344324; eV | |||
 | 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/oxygen_vacancies/O_vac_subsurface_double O_vac_subsurface_double | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40739.14526391; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/oxygen_vacancies/O_vac_subsurface_single O_vac_subsurface_single | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40749.74625706; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/oxygen_vacancies/O_vac_surface_single O_vac_surface_single | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40749.68740156; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N5/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -663.10466121; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -663.05632274; eV |
Results 83881-83890 of 104124 (Search time: 0.049 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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