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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | dir_Ag140_6oxy_4fold,_pDOS | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Single point | DFT | - | -380.12313964; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_3fold_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -379.01602115; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN6_95 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -350.86866340; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN6_67 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.00462431; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN5_95 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -350.98573320; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag140_GCN5_0 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -351.29322570; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.03473626; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_3_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83518509; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_73 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -46.60177120; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_0 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.44897517; eV |
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Subject
- 67 DFT
- 34 metal nanoparticles
- 34 Nanoparticles
- 34 oxidized metals
- 34 silver
- 33 nanoparticles
- 33 oxidation
- 33 Silver
- 33 transition metals
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- 67 DFT