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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din4_x2_c2_f/Ru_N_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.60007064; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g/Ni_N_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.81798725; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Zn_S_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -583.53065193; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Zn_S_din6_s_c2_01 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -582.79839778; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_02/Ag_S_din6_s_c2_02 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -582.98526364; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C4H8O2_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -449.49249026; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e_2/Zn_N_din4_x2_c2_e_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.68635691; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e_2/Fe_N_din4_x2_c2_e_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.11049973; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e_2/Pd_N_din4_x2_c2_e_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.30382126; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_f/Zn_N_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.35400906; eV |
Results 35821-35830 of 104583 (Search time: 0.026 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
- 3954 Copper
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