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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.68937585; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Cd_sq_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.44734878; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Ru_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.38948499; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Ni_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.02445523; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Ni_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.45182138; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Pt_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.49030039; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Pt_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.96646994; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuC2O4-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -439.42187176; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Ag2s_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.57106671; 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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