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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jan-2026 | /MDs/7.5nm/Odoping/bulk sphere | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 20-Jan-2026 | /MDs/7.5nm/Odoping/bulk wuff | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 19-Jan-2026 | /MDs/5nm/vacancy/bulk0.05 sphere | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 19-Jan-2026 | /MDs/5nm/vacancy/bulk0.05 cubic | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 19-Jan-2026 | /MDs/5nm/vacancy/shell0.05 wuff | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 19-Jan-2026 | /MDs/5nm/Odoping/shell sphere | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 19-Jan-2026 | /MDs/5nm/vacancy/bulk0.05 wuff | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 20-Jan-2026 | /MDs/34nm_in_download sphere | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 18-Mar-2026 | /SiMoW Si01Mo01W10O39-3H-iso-36288000 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.03391850; Eh | |||
| 18-Mar-2026 | /SiMoW Si01Mo02W07O34-2H-iso-3600 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -14.87076890; Eh |
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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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