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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Co_S_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 | - | -603.08858317; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Cd_S_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 | - | -597.56129009; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Au_S_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 | - | -599.33528472; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Co_S_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 | - | -603.29597957; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Cu_S_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 | - | -600.46837745; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Ag_S_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 | - | -598.94008105; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Ru_S_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.12528594; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Zn_S_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 | - | -597.81350362; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Co_N_din4_x2_c4_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.52770586; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_c_2/Fe_N_din4_x2_c4_c_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.92512594; eV |
Results 36061-36070 of 103542 (Search time: 0.021 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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