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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/bulk/INCAR_config_5 U_3_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -721.19311874; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_3_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -719.02078150; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_2_8 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -721.93745393; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_3_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -720.45811983; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_4_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -717.62660045; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_3_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -719.73388409; eV | |||
 | 14-Nov-2025 | Cs_Tc(IV)_HS | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -914.093581; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.13958784; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.94966491; eV | |||
 | 14-Nov-2025 | CS_Tc(III) | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -927.446031; 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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