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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_c5_b_v2/Pt_Fe_N_din4_x2_c5_b_v2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.60644764; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_f/Au_Fe_N_din4_x2_c2_f dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.13203861; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_c/Zn_Fe_N_din4_x2_c2_c dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -628.14163339; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c1/Ir_Fe_N_din6_s_c1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.97317900; eV | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo07O31-12H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo09O37-14H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb16O49-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W11O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb01O05-4H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/W W03O10-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 83191-83200 of 104124 (Search time: 0.05 seconds).
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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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