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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_c4_c/Cd_Fe_N_din4_x2_c4_c sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -628.20134148; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Pt_Fe_C_din4_x2_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.83552698; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Rh_Fe_C_din4_x2_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -633.73077651; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-6601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -201.88789072; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_3216/Co_Fe_N_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.50051302; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_26/Cu_Fe_N_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.11846578; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_3216/Cd_Fe_N_din6_as_c4_3216 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -628.51691607; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_26/Co_Fe_N_din6_as_c2_26 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.93006974; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_26/Cu_Fe_N_din6_as_c2_26 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -633.12914098; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Ir_Fe_C_din4_x2_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.89621761; eV |
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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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