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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Pt_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 | - | -648.92855912; eV | |||
 | 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Fe_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 | - | -616.37426473; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Au_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 | - | -609.71789521; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Ru_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 | - | -616.88916743; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Pd_P_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.73141590; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Co_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 | - | -612.12285847; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Ag_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 | - | -606.28698011; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_b/Ir_P_din4_x2_c1_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.64905089; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Ni_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 | - | -612.53627761; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Ir_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 | - | -614.65108749; eV |
Results 27021-27030 of 101821 (Search time: 0.019 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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