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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/MnO4_2/scan/phonopy/disp_020 disp_020 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.61948571; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/Br_Isurfaces/slab_111 slab_111 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1011.02668887; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Bulk_structues/MnO/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -57.21796755; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_274 disp_274 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61111838; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/I3_100 I3_100 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1168.59265379; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_101/H2O H2O | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -14.23324004; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/100/scan/vMn vMn | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | - | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_088 disp_088 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60846126; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60603885; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_179 disp_179 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61344139; eV |
Results 93781-93790 of 94000 (Search time: 0.053 seconds).
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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