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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | edge,_dir_Ag140_30oxy_8edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -517.32607540; eV | ||||
24-Oct-2023 | more_than_7_edge,_dir_Ag140_9oxy_down | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -397.10152084; eV | ||||
24-Oct-2023 | more_than_7_edge,_dir_Ag140_70xy_most_stable | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.82544013; eV | ||||
24-Oct-2023 | o_2oxy,_dir_Ag20_2oxy_prova1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.91088956; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.16419245; eV | ||||
24-Oct-2023 | O2,_dir_Ag20_abs10 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.15806663; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.67639562; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_1_73 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.53294686; eV | ||||
24-Oct-2023 | more_than_7_edge,_not_most_stable_dir_Ag140_7oxy | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.68228784; eV | ||||
24-Oct-2023 | o_2oxy,_dir_Ag20_2oxy_Samefacets | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -53.02334139; eV |
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- 33 Ag
- 33 AgO
- 33 density functional theory
- 33 DFT
- 33 nanoparticles
- 33 oxygen adsorption
- 33 Silver
- 33 transition metals
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- 33 vasp
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- 33 DFT