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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-4vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2005.71490512; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1694.14277375; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf4b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1694.40889715; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf8a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.98983814; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf6b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1694.45800914; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -486.05341011; eV | |||
 | 8-Apr-2020 | 1e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-prist a-TiO₂-pristine-HMMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1261.00887908; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-prist r-TiO₂-pristine-MF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2031.55124574; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-prist a-TiO₂-pristine-DFF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1251.54324749; 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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