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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | h_5_co_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -800.56634710; eV | |||
 | 17-Jul-2025 | h_6_co_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -803.92364369; eV | |||
 | 17-Jul-2025 | h_2_cu_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -785.92225164; eV | |||
 | 17-Jul-2025 | bulk_ni5p4 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -213.16637238; eV | |||
 | 8-Apr-2025 | /Reactivity sphere50-4-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity sphere75-0-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity sphere50-6-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_029 disp_029 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87936251; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_041 disp_041 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87466856; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/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 | - | -60.87057510; eV |
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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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