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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/Cu2O/bulk 111_700K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Ab-Initio Molecular Dynamics | DFT | - | -27.45161708; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 300K_8layers_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -469.94050981; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 300K_8layers_110 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -226.76961234; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 300K_8layers_100 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -231.65537889; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 300K_8layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -350.35790834; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_100 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -139.58691137; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_bcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -59.82405300; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_bcc_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -201.48109520; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_bcc_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -474.65175812; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_hcp2_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -482.54783342; eV |
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