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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_sq_C5N4/Ag_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.40405943; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Os_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.15506405; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Au_sq_C4S2_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.10047779; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Au_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.59496274; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Co_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.23302868; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Cu_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.82224143; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Cd_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.62738413; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Cd_sq_C4S2_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.43451404; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Cu_sq_C4S2_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.25226547; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Fe_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.72704883; eV |
Results 50221-50230 of 104124 (Search time: 0.032 seconds).
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Subject
- 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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