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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2024 | /H-adsorption H-PdNP-mpg-C₃N₄ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Pt_sq_C4N1_C5N1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.01383511; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Pt_sq_C4N1_C5N1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.62099341; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Rh_sq_C4N1_C5N1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.19534640; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N2/Rh_sq_C4N0_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.49809498; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N2/Rh_sq_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.85906099; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Pt_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 | - | -627.00531119; eV | |||
 | 31-Jul-2023 | /N_carbons/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 | - | -614.17297736; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Co_tr_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -657.14138953; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Cd_tr_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.09427770; eV |
Results 1851-1860 of 100136 (Search time: 0.003 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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