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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_005 disp_005 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26682054; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26721436; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26565518; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26480428; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_013 disp_013 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.27320489; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26826026; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_028 disp_028 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26201586; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26696644; eV | |||
![]() | 19-Mar-2026 | /PMoW P01Mo03W06O31-2H-iso-25212 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.88597871; Eh | |||
![]() | 19-Mar-2026 | /PMoW P01Mo00W03O13-3H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.44618142; Eh |
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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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