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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/carbamate_esters/ni/111 ni-13_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -293.96169537; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/cd/0001 cd-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -82.30669322; eV | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_007 disp_007 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87178909; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.89332722; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_021 disp_021 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.86271351; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.87199459; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH_4/phonopy/disp_020 disp_020 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -60.86688232; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -430.30545989; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O Cu2O | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -53.76959378; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/ni/111 ni-49_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.70952410; 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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