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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-subsurf-c-ZnZrOx-1vac m2-c-ZnZrOx-vac-s-12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.84049384; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-surf-c-ZnZrOx-1vac m1-c-ZnZrOx-vac-s-13 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.90072088; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-surf-c-ZnZrOx-1vac m1-c-ZnZrOx-vac-s-12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.71963996; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_235/Ni_S_din6_as_c3_235 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.55122524; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_216/Cd_S_din6_as_c3_216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.44027908; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_235/Pd_S_din6_as_c3_235 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.05259959; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_216/Pd_S_din6_as_c3_216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.41778318; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Pd_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.76714339; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Co_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.95121564; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_216/Cd_S_din6_as_c3_216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.18939975; eV |
Results 39281-39290 of 103928 (Search time: 0.022 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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