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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_S_SACs/M_sq_C4S1_C5S2/Au_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 | - | -607.85492896; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Ag_sq_C4S1_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.60028306; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N0/Au_sq_C4N1_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.16574224; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Ni_sq_C4X0_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.68578310; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Os_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.27620857; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Rh_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.01851209; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Os_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.33102336; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C4N1_C5N1_d sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.16543760; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C4N2_C5N0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.58374490; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Ru_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 | - | -613.97619483; eV |
Results 79831-79840 of 104126 (Search time: 0.049 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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