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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_c3_c_v2/Co_Fe_N_din4_x2_c3_c_v2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.82809292; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_15/Co_Fe_N_din6_as_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.49043143; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_15/Cd_Fe_N_din6_as_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -628.30934762; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_14/Ir_Fe_N_din6_as_c2_14 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.76766626; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_236/Fe_Fe_N_din6_as_c3_236 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.74658874; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_236/Fe_Fe_N_din6_as_c3_236 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.68788091; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo02W07O31-2H-iso-286560 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.78246021; Eh | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_235/Pt_Fe_N_din6_as_c3_235 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.46612241; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_c/Rh_Fe_N_din4_x2_c3_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.48416128; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_235/Ru_Fe_N_din6_as_c3_235 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.86946694; 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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