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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_din6_s/M_Fe_N_din6_s_c4_0134/Cu_Fe_N_din6_s_c4_0134 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.54410511; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_346/Zn_Fe_N_din6_as_c3_346 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -629.38945220; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_24/Ag_Fe_N_din6_as_c2_24 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.27405703; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_24/Ag_Fe_N_din6_as_c2_24 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.25010196; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_a/Os_Fe_N_din4_x2_c4_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -639.83422882; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_a/Pd_Fe_N_din4_x2_c4_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.24968323; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c4_0124/Zn_Fe_N_din6_s_c4_0124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.07209074; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_346/Ir_Fe_N_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.20358529; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_23/Ni_Fe_N_din6_as_c2_23 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.50957543; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_a/Cd_Fe_N_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.44594195; 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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