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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-Pd In₂O₃-Pd-7vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -668.62035726; eV | |||
 | 1-May-2023 | /Slab-models r-TiO₂(110)-1vac | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1933.13608826; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Agk_SH-00_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-prist a-MF_H₂O_OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1267.31677020; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-HMMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1252.31859496; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-HMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1251.10325824; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-DFF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1243.29435803; eV | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-prist a-HMF_2OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1267.16490108; eV | |||
 | 2-May-2023 | /Bulks m-ZrO₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -446.22482953; eV | |||
 | 1-May-2023 | /References H₂O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21817529; 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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