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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 py-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -450.69219976; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine py-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.55674380; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.88932924; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_020 disp_020 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77010.54261702; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_019 disp_019 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.12269379; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.77462423; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/rh/111 rh-4bN3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -420.74457606; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/rh/111 rh-4bN4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -420.80364107; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/os/0001 os-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.97528403; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/os/0001 os-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.52612612; 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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