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Showing results 193845 to 193853 of 193853 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jul-2018/Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complexGeometry optimizationPBE+U--98.22908164; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--194.33978439; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOOH Vacancy_diffusion_in_NiOOHElbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--232.27688712; eV
thumbnail.jpeg7-Oct-2019YAs(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--120.94528569; eV
thumbnail.jpeg7-Oct-2019YAs(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--273.28529870; eV
thumbnail.jpeg7-Oct-2019YSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--117.67338241; eV
thumbnail.jpeg7-Oct-2019YSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--269.54036273; eV
thumbnail.jpeg7-Oct-2019ZnS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--209.63671770; eV
thumbnail.jpeg7-Oct-2019ZnSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--173.46626492; eV