Browsing by Subject nanoparticles
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2023 | 1oxy,_dir_Ag20_GCN_1_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -45.89290534; 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 | 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 | |||
 | 24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_05 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.44927904; 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_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_3_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83606396; 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_5_25 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83651983; eV | |||
 | 24-Oct-2023 | edge,_dir_Ag140_12_oxy_continum | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -414.53588935; eV | |||
 | 24-Oct-2023 | edge,_dir_Ag140_18oxy_4edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -448.72147400; eV | |||
 | 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 | edge,_dir_Ag140_42oxy_12edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -583.62211947; eV | |||
 | 24-Oct-2023 | more_than_7_edge,__dir_Ag140_12_oxy_continuum | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -414.53588935; eV | |||
 | 24-Oct-2023 | more_than_7_edge,_dir_Ag140_10oxy_s_pattern | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -402.76112206; eV | |||
 | 24-Oct-2023 | more_than_7_edge,_dir_Ag140_11oxy | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -408.64983828; 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 | more_than_7_edge,_dir_Ag140_8oxy | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -391.55609637; 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,_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 |