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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Dec-2023 | Figure2_Zr_cn_7_ab_bond_1_index_125_relax_-2269_578 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.57808495; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_6_ab_bond_0_index_374_relax_-2268_922 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2268.92210780; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id93_018_relax_-755_776 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -755.77585137; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id94_020_relax_-759_62 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -759.61958761; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id161_011_relax_-749_772 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.77177953; 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_id168_010_relax_-752_101 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -752.10120820; 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_id144_006_relax_-744_032 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.03182227; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id145_002_relax_-745_092 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.09238213; eV |
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- 128 alloys
- 128 dft
- 128 global optimization
- 128 monte carlo
- 128 nanoalloys
- 128 Ni
- 128 oxygen reduction reaction
- 128 Zr
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- 128 DFT