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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | Pt305Ni100mu3Osp-2268_7514m152_71 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2268.75136325; eV | ||||
27-Dec-2023 | Pt305Ni100-2263_5277m153_33 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2263.52769124; eV | ||||
27-Dec-2023 | Pt305Ni100OH-2273_3315m152_78 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2273.33145597; 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_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_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_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_id166_026_relax_-747_366 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.36597758; eV | ||||
27-Dec-2023 | Pt304Ni100Zrmu3Osp-2275_2960m150_10 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2275.29598091; eV | ||||
27-Dec-2023 | Pt304Ni100ZrOH-2279_7475m150_88 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2279.74749991; 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
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- 128 DFT