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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-ZrO₂-11vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1954.63219954; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-2vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2020.33852920; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf2b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1694.03223046; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₈O₁₀ InPd₂-In₈O₁₀-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -532.72249627; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -486.35694584; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Cu_tr_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.66848491; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Fe_tr_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.80805269; eV | |||
 | 2-May-2023 | /Slab-models InPd₂(013) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.84033939; eV | |||
 | 2-May-2023 | /Slab-models InPd(101) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.49100129; eV | |||
 | 8-Apr-2020 | 24e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - |
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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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