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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_239 disp_239 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61982678; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Ir_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.01224295; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Fe_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.52916930; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Fe_sq_C4X0_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.68962796; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Ir_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.54722166; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Au_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.09162499; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Co_tr_C4N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.00852689; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Zn_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.97192271; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Pd_tr_C4N3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.46082295; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Pd_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.69484817; eV |
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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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