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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_P_SACs/M_tr_C4P1_C5P0/Fe_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.05980906; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Ni_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.70230644; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Fe_tr_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.78624664; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Ir_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.97255815; eV | |||
 | 1-May-2023 | /Slab-models Ru(0001) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -584.10015812; eV | |||
 | 1-May-2023 | /Slab-models Ni(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.56706706; eV | |||
 | 1-May-2023 | /Slab-models Au(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -226.95724575; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P1/Rh_tr_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.64443239; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Cd_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.65090195; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_252 disp_252 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61882690; eV |
Results 29261-29270 of 101953 (Search time: 0.021 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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