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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Au_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.83698779; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Ir_tr_C4N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.18786910; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Rh_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.28199496; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Ni_tr_C4N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.15365795; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Ni_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.94462407; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Fe_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.41058441; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Fe_sq_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.96771113; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Co_sq_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.84377833; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Cu_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.73424123; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Co_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.16588776; eV |
Results 1881-1890 of 100136 (Search time: 0.004 seconds).
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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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