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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Au/110 C3H8N2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -295.13800068; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_02/Ru_Fe_N_din6_s_c2_02 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.76034921; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Ru_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.91595272; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Cd_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.71661937; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Ni_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.44866357; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Pt_S_din4_x2_c4_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.68394721; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Ag_S_din4_x2_c4_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.51601981; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Pd_S_din4_x2_c4_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.62222648; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Ru_S_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.59745676; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d_v2/Ni_S_din4_x2_c3_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.30036418; eV |
Results 38701-38710 of 103529 (Search time: 0.02 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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