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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-ZrO₂-8vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1976.74732097; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -507.03945261; eV | |||
 | 2-May-2023 | /Slab-models In₈O₁₀-InPd₂ | 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 | /Slab-models In₂O₃(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1094.72650808; eV | |||
 | 2-May-2023 | /Slab-models In₄O₅-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -539.04226493; eV | |||
 | 2-May-2023 | /Bulks InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Single point | DFT | - | -58.01541968; eV | |||
 | 2-May-2023 | /Bulks In | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -5.12944205; 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-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-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 |
Results 29311-29320 of 101953 (Search time: 0.019 seconds).
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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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