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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_c2_01/Rh_Fe_N_din6_s_c2_01 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.29006888; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e_v2/Au_P_din4_x2_c2_e_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.44616597; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e_v2/Ir_P_din4_x2_c2_e_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.48864118; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e_v2/Cu_P_din4_x2_c2_e_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.81026067; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e_v2/Ru_P_din4_x2_c2_e_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.83777975; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e/Cu_P_din4_x2_c2_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.36058704; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e/Os_P_din4_x2_c2_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.67708637; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_e/Ru_P_din4_x2_c2_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.23666335; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_d/Os_P_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.43664967; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_d/Os_P_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.76835635; eV |
Results 45451-45460 of 103542 (Search time: 0.057 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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