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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -853.47680131; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -386.94498185; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -378.90416165; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine slab-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -382.89377653; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_035 disp_035 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62267148; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_034 disp_034 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.59380265; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_033 disp_033 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62438518; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_025 disp_025 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62367014; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_024 disp_024 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62023255; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1977.29255993; 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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