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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | Figure4_Pt304Ni100X1_relax_-2256_205 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2256.20535200; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond7_ni-bond5_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.88647722; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond8_ni-bond4_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.16407947; eV | ||||
27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_8_index_369_relax_-2269_086 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.08623081; eV | ||||
27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_7_index_191_relax_-2269_229 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.22878423; eV | ||||
27-Dec-2023 | FigureA1_nano_id154_041_relax_-746_424 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.42407436; eV | ||||
27-Dec-2023 | FigureA1_nano_id160_037_relax_-750_774 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -750.77420644; eV | ||||
27-Dec-2023 | FigureA1_nano_id172_029_relax_-747_714 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.71373047; eV | ||||
27-Dec-2023 | FigureA1_nano_id173_038_relax_-746_567 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.56729563; eV | ||||
27-Dec-2023 | FigureA1_nano_id174_030_relax_-746_376 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.37581080; eV |
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- 128 alloys
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- 128 global optimization
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
- 128 Pt
- 128 Zr
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- 128 DFT