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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_id6_067_relax_-754_899 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.89852193; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id7_075_relax_-754_882 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.88202966; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id107_068_relax_-761_302 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.30204634; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id108_065_relax_-760_351 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.35077157; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn8_pt-bond5_ni-bond3_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.49847366; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn8_pt-bond4_ni-bond4_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.33251968; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_3_index_248_relax_-2269_335 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33456638; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_4_index_132_relax_-2269_331 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33097090; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id87_022_relax_-769_873 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -769.87265891; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id2_043_relax_-760_652 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.65183742; eV |
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- 128 dft
- 128 global optimization
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
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- 128 vasp
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