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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2022 | /intermediates Cu(711)-1x6-CuOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -393.93276294; eV | |||
 | 17-Feb-2023 | /M_P_din4_x2_c3_c_v2/Os_P_din4_x2_c3_c_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.51156671; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Cu2s_00-c_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 17-Jul-2022 | /intermediates Cu(100)-3x3-CuCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.91228304; eV | |||
 | 17-Jul-2022 | /intermediates Cu(711)-1x4-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -225.35091355; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Ir_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.51718253; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N3/Ir_sq_C5N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.06009165; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N3/Au_sq_C5N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.34222895; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N3/Ir_sq_C5N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.41896994; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N3/Os_sq_C5N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.38585321; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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