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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c2_e/Cu_S_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 | - | -602.79434601; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Ru_S_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 | - | -608.21518107; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Pd_S_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 | - | -605.00434416; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Rh_S_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 | - | -609.14213840; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_c/Fe_S_din4_x2_c2_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.21949401; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Zn_S_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 | - | -603.31280270; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Ir_S_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 | - | -610.00004587; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Ir_S_din4_x2_c2_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.70235006; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_02/Pt_Fe_N_din6_s_c2_02 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.60879702; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Rh_S_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 | - | -608.87899542; eV |
Results 36701-36710 of 103542 (Search time: 0.023 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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