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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_c4_b/Cu_N_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.73173607; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_b/Cd_N_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.40526881; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_b/Ag_N_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.78557234; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_b/Ni_N_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.62567956; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a_2/Co_N_din4_x2_c4_a_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.99035628; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a_2/Os_N_din4_x2_c4_a_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.87744931; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a/Ru_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 | - | -628.81567770; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_a/Pt_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 | - | -628.01201469; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_a/Pd_Fe_N_din4_x2_c3_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.01894496; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c4_0123/Rh_S_din6_s_c4_0123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.34490487; eV |
Results 58561-58570 of 91622 (Search time: 0.028 seconds).
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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