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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_10_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.96375241; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_10_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.24372465; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_10_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.60533456; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 222_1550K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -204.76328784; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 222_700K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -218.21678926; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 211_700K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -53.66076405; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -463.96536422; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_110 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -223.48511842; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp2_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -480.46941081; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp2_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -201.58402229; eV |
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