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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/pourbaix_diagram/CuOH_4/phonopy/disp_049 disp_049 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.89560243; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87943252; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_031 disp_031 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.86908847; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pt/111 pt-25_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -341.99882700; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pd/111 pd-49_4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.22294943; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pt/111 pt-13_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.70588185; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ni/111 ni-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.41990479; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ni/111 ni-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.63933398; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ni/111 ni-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.87524563; eV | |||
 | 8-Apr-2025 | /Reactivity sphere75-8-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - |
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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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