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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pd_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.40998472; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Rh_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.34945778; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.61274837; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.62850838; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pd_Fe_N_din4_x2_c1_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.42517227; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Os_Fe_N_din4_x2_c1_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -641.04733687; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Os_Fe_N_din4_x2_c1_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -641.02333238; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pd_Fe_N_din4_x2_c1_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.40991361; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.61272379; eV | |||
| 8-Apr-2025 | /strained100 100_+5_0strain-2CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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