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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | FigureA1_nano_id157_028_relax_-744_455 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.45548020; eV | ||||
27-Dec-2023 | FigureA1_nano_id164_023_relax_-752_517 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -752.51740338; eV | ||||
27-Dec-2023 | FigureA1_nano_id163_007_relax_-747_411 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.41071750; eV | ||||
27-Dec-2023 | FigureA1_nano_id167_035_relax_-744_309 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.30850366; eV | ||||
27-Dec-2023 | FigureA1_nano_id156_004_relax_-751_637 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -751.63735185; eV | ||||
27-Dec-2023 | FigureA1_nano_id165_016_relax_-747_884 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.88373959; eV | ||||
27-Dec-2023 | FigureA1_nano_id159_013_relax_-743_986 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -743.98589382; eV | ||||
27-Dec-2023 | FigureA1_nano_id162_033_relax_-749_056 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.05555501; eV | ||||
27-Dec-2023 | FigureA1_nano_id158_045_relax_-748_15 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -748.14974412; eV | ||||
27-Dec-2023 | FigureA1_nano_id146_044_relax_-747_553 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.55349287; eV |
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- 128 alloys
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- 128 nanoalloys
- 128 Nanoparticles
- 128 oxygen reduction reaction
- 128 Pt
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- 128 DFT