Browsing by Author Zhou, Yecheng
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni2o3 hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -480.83619738; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni2o3 pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -296.22381181; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni3o4 hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -464.68806233; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni3o4 pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -285.89386099; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -407.97147513; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -248.11547457; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio2 hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -566.52920858; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio2 pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -351.75998955; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio2h2 hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -847.95005976; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/nio2h2 pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -606.72124283; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/niooh hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -713.21319358; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/niooh pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -482.37996447; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe AFM-PBE_ | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -10.64143808; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe AFM_HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -21.99994145; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe FM-PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -11.41452215; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe FM_HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -23.17402398; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni AFM-HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | - | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni AFM-PBEsol | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -5.66605456; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_AFM_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -4.37547294; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_NI_FM_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -4.93255384; eV |