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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din4_x2_c2_g/Cu_N_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.09874600; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g/Cd_N_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.72831167; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_f/Ir_N_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.50001681; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g/Ni_N_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.24899020; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g/Pd_N_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.19921090; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_f/Pd_N_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.69956806; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Ru_S_din6_s_c2_01 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.66403920; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Rh_S_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 | - | -589.08657450; eV | |||
 | 18-Jun-2024 | /Transition_states/Os/0001 2512-2414 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e_2/Zn_N_din4_x2_c2_e_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.68635691; eV |
Results 35521-35530 of 103542 (Search time: 0.022 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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