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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Sep-2025 | /side_reactions ts_formation_propanediol | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -864.041521860; Eh | |||
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_4_8 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -714.96965991; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_5_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -714.33044761; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_4_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -715.61668804; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_4_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -716.94185014; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_4_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -716.27587350; eV | |||
 | 14-Nov-2025 | Tc(VI)_deformed | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Single point | PBE | QZ | -45.622116; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -337.06260440; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ru/0001 ru-8a01-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -534.73067660; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-13N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -547.79918833; 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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