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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_2_2/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.35952258; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_2_2/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.36226279; eV | |||
 | 24-Apr-2025 | /redCO2 Co(0001)-(3x3)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 24-Apr-2025 | /redCO2 Cu(111)-(3x3)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/au/111 au-13_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -193.49437289; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cu/111 cu-37Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -238.90277225; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cu/111 cu-37Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -238.70254347; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_2_2/phonopy/disp_007 disp_007 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.36098371; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_2_2/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.36234285; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_2_2/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -121.36309909; eV |
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- 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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