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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_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_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 | |||
 | 27-Dec-2023 | FigureA1_nano_id147_025_relax_-745_453 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.45253660; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id89_056_relax_-767_772 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -767.77177904; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id8_076_relax_-754_894 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.89369405; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id109_069_relax_-760_439 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.43855741; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id110_066_relax_-760_512 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.51201829; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond7_ni-bond1_zr-bond1_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.67693311; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond6_ni-bond2_zr-bond1_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.68285232; eV |
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- 128 alloys
- 128 dft
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
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- 128 vasp