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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c4_e/Cu_P_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.93421297; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Cd_P_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.60950250; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/111 C2H3O2_2 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Au_P_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.19860476; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Co_P_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.26814675; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Fe_P_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.78517739; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Pd_P_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.29755110; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d_v2/Ru_P_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.06074843; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Co_P_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.58154230; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_e/Ag_P_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.45521620; eV |
Results 44601-44610 of 103542 (Search time: 0.03 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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