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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_C5N1/Fe_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.21084660; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Fe_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.40031929; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Ir_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.81292057; eV | |||
 | 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Co_P_din4_x2_c1_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.00014777; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Au_P_din4_x2_c1_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.84390345; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Zn_P_din4_x2_c1_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.69233511; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Rh_P_din4_x2_c1_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.26141869; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a/Cd_P_din4_x2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.31015054; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Rh_P_din4_x2_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.80413132; eV | |||
 | 13-Jun-2022 | /Carbon_Nitride g-CN_4layers | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1900.39522285; eV |
Results 28191-28200 of 101944 (Search time: 0.015 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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