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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/In₈O₁₀-Pd/H₂-In₈O₁₀-Pd-configurations H₂-In₈O₁₀-Pd-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -594.75008927; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/H₂-In₈O₁₀-Pd-configurations H₂-In₈O₁₀-Pd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -594.62370312; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.39432556; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.55241190; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.62714016; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.85294875; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.38542509; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.89571232; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf9c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.79657811; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Pd_tr_C4S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.20146495; eV |
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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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