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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_6_ab_bond_1_index_126_relax_-2269_317 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.31658314; eV | ||||
27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269_929 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.92913573; 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 | 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 | 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_4_index_103_relax_-2269_357 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.35666325; eV | ||||
27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_5_index_100_relax_-2269_912 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.91180068; eV | ||||
27-Dec-2023 | Ni100Pt305_-2264_298 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2264.29788819; eV |
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Subject
- 128 alloys
- 128 dft
- 128 global optimization
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
Method
- 128 DFT