Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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_C5N2_d2/Ni_sq_C5N2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.70077867; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Zn_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.90624388; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Ag_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.12994313; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Ag_sq_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.98018013; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Cd_tr_C4N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.51612286; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Os_tr_C4N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.51989121; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Cd_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.86570120; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Fe_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.75470565; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Ru_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.69492126; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Rh_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.44634476; eV |
Results 1491-1500 of 100136 (Search time: 0.004 seconds).
Discover
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
- next >