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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_tr_C5X0/Cu_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.55543970; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Ag_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.05715221; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Zn_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.30490489; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Ru_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 | - | -616.73579816; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_d/Cd_P_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.96843688; eV | |||
 | 17-Jul-2022 | /intermediates Cu(711)-1x4-CuCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -283.22459844; eV | |||
 | 17-Jul-2022 | /intermediates Cu(100)-6x6-CuOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -559.55109053; eV | |||
| 26-Mar-2024 | UVA4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP; TD-FC | 6-31G* SDD GENECP | -1522.1136256; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Cd_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.55161134; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Os_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.02664356; eV |
Results 28081-28090 of 101944 (Search time: 0.014 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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