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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.80319323; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx H₂-H-Cu₂-Zn₅ZrOx-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1731.85574956; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx U-CO-Cu₂Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1612.70978281; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Au_sq_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.33067167; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.26369546; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx U-HCOO-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.85156587; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i05 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.38949298; eV | |||
 | 2-May-2023 | /Adsorptions/m-ZrO₂ CO-ZrO₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1831.79505098; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx vdW-HCOO-Cu₂Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1882.03938557; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx HCOO-Cu₂-Zn₅ZrOx-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1752.47174840; 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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