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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_c2_a_v2/Pt_P_din4_x2_c2_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.45114892; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Cd_P_din4_x2_c2_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.30827619; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Au_P_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.44928153; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Cu_P_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.81195713; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Zn_P_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.68479129; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Os_P_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.67383216; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Zn_sq_C5N2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.07992274; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Ni_sq_C5N2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.00398933; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Rh_sq_C5N2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.77328992; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Ru_sq_C5N2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.77943109; eV |
Results 48121-48130 of 104079 (Search time: 0.028 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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