Browsing by Author Zhou, Yecheng

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_without_U-AFM_PBEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--10.83105794; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_without_U-FM_PBEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--10.93507290; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--13.25486336; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-PBEsolZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--6.07418599; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_HSEZhou, Yechengvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--17.48335956; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PBEZhou, Yechengvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--14.23452787; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PSZhou, Yechengvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--14.30716363; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ E-H2-HSEZhou, Yechengvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT-2.25934831; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ Energy_of_Hydrogen_Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--6.77313915; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ PBEsolZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--6.51532597; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--13.96858344; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--9.87105101; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PSZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--9.15415509; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--6.77313919; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2OZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--14.22287685; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE O2Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--9.85825835; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 hsepbeZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--150.49450436; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--95.89841850; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 hsepbeZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complexSingle pointDFT--110.47631199; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complexSingle pointDFT--70.76991033; eV