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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsMoW As01Mo01W08O34-2H-iso-35280 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.60621528; Eh | |||
| 19-Mar-2026 | /AsMoW As02Mo03W02O23-2H-iso-48 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.31666264; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/Cu_rich_regions/4Cu_sequence 4Cu_sequence | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -35815.17228009; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_2/CuWO4_110_surface_defects/perfect_surface perfect_surface | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -40760.26194154; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-8a02-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.72286115; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-8a01-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.89535370; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -361.20722745; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -361.40274198; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-49N6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -361.52360774; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-8a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.72332801; 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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