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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | FigureA1_nano_id177_049_relax_-755_484 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -755.48355241; eV | ||||
27-Dec-2023 | FigureA1_nano_id175_039_relax_-749_243 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.24260914; eV | ||||
27-Dec-2023 | FigureA1_nano_id156_004_relax_-751_637 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -751.63735185; eV | ||||
27-Dec-2023 | FigureA1_nano_id155_036_relax_-745_232 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.23164229; eV | ||||
27-Dec-2023 | FigureA1_nano_id140_021_relax_-744_403 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.40286547; eV | ||||
27-Dec-2023 | FigureA1_nano_id4_073_relax_-760_675 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.67518069; eV | ||||
27-Dec-2023 | FigureA1_nano_id5_074_relax_-760_97 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.97034617; eV | ||||
27-Dec-2023 | FigureA1_nano_id112_070_relax_-760_172 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.17249528; eV |
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- 128 dft
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- 128 nanoalloys
- 128 Ni
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
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- 128 DFT