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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/Bulk_structues/MnClO/oer/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/Molecules/Mn_H2O/phonopy/disp_060 disp_060 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60893591; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_110 disp_110 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61043585; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/Br_term/H2/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.77150611; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_101/MO/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1100.60188267; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_111/MOOH MOOH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1035.29161415; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/H2/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.63216523; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_101/MOH MOH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | - | |||
![]() | 20-Jun-2025 | /Mn_proj/Bulk_structues/mixed_MnBrIO/Mn/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -8477.35589727; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_074 disp_074 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61793388; eV |
Results 93131-93140 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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