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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/111_a 111_a | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -732.64134101; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/100_a 100_a | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -722.28599873; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/scan scan | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20053.55857179; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/scan/4 4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20053.55857179; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.11441613; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-4bN6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.47781209; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/rh/111 rh-8a03-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.39186139; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/cu/111 cu-37X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.31469763; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ru/0001 ru-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.93049160; eV | |||
 | 14-Nov-2025 | Tc2OCl10_triplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -74.221212; 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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