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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/BrO3−/phonopy/disp_007 disp_007 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68623208; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Br2/scan/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -631.87506297; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnOH MnOH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -156.86191785; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Br2/scan scan | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -632.64764445; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/IBr_molecule IBr_molecule | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Br2 Br2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -3.01437356; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1163.38510783; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1118.23754892; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -928.69341979; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -899.06313340; 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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