Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Dec-2023 | FigureA1_nano_id143_017_relax_-746_604 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.60437903; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id141_032_relax_-747_954 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.95437271; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id142_003_relax_-744_014 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.01388199; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id186_062_relax_-759_948 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -759.94773920; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id183_051_relax_-761_182 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.18163334; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id3_072_relax_-753_226 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -753.22583191; eV | |||
 | 27-Dec-2023 | FigureA1_nano_id10_078_relax_-754_85 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.85032076; 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_cn6_pt-bond6_ni-bond0_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 | - | -2275.01321509; eV | |||
 | 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 |
Results 21-30 of 128 (Search time: 0.001 seconds).
Discover
Subject
- 128 alloys
- 128 dft
- 128 global optimization
- 128 monte carlo
- 128 Nanoparticles
- 128 Ni
- 128 oxygen reduction reaction
- 128 Pt
- 128 Zr
Program name
- 128 vasp
Calculation type