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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.30455359; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i09 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -465.12929449; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.09596906; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/CO₂-Cu-Zn₄ZrOx-b-configurations CO₂-Cu-Zn₄ZrOx-b-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.54144289; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/CO₂-Cu-Zn₄ZrOx-b-configurations CO₂-Cu-Zn₄ZrOx-b-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.17048721; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/H₂-Cu-Zn₄ZrOx-configurations H₂-Cu-Zn₄ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.15112064; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/H₂-Cu-Zn₄ZrOx-configurations H₂-Cu-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.57234510; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₃ZrOx-configurations Cu-Zn₃ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1756.79204230; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i07b_b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1751.92300553; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i02 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.74617642; 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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