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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /VMo V01Mo00O04-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.85677789; Eh | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂/In₂O₃-m-ZrO₂-configurations In₂O₃-m-ZrO₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2030.93055825; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂/In₂O₃-m-ZrO₂-configurations In₂O₃-m-ZrO₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2031.25302733; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-5vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1997.15646626; eV | |||
 | 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-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 | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Ag_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.28108140; eV |
Results 52041-52050 of 104124 (Search time: 0.034 seconds).
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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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