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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_Pt404_relax_-2257_994 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2257.99374595; eV | |||
 | 27-Dec-2023 | Figure4_Pt405_relax_-2265_23 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2265.22988277; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond5_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.06295353; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond7_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2274.90418700; 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_cn6_pt-bond5_ni-bond1_zr-bond0_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.89162147; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond6_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.83210718; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn7_pt-bond5_ni-bond2_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 | - | -2275.00594161; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_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 | - | -2275.75566353; 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 |
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Subject
- 128 alloys
- 128 dft
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
Method
- 128 DFT