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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Subsurface Ga(OH)₃-m-HfO₂-vac-s2Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--508.14590000; eV
Login required2-Dec-2025/Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Adatom Zn(OH)₂-m-HfO₂-vac-s1Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--496.74671719; eV
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Surface Ga(OH)₃-m-HfO₂-vac-s3Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--507.90242500; eV
Login required2-Dec-2025/Zn-models/Oxygen-vacancies/Zn@MO₂/Zn@HfO₂/Surface Zn@m-HfO₂-vac-s1Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--459.47837272; eV
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Adatom Ga(OH)₃-m-HfO₂-vac-2x2-cellRitopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1955.71754069; eV
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Adatom Ga(OH)₃-m-HfO₂-vac-s2Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--509.92207023; eV
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Subsurface Ga(OH)₃-m-HfO₂-vac-s3Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--508.04695494; eV
Login required2-Dec-2025/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Surface Ga(OH)₃-m-HfO₂-vac-s8Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--507.94593467; eV
Login required2-Dec-2025/Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Subsurface Zn(OH)₂-m-HfO₂-vac-s4Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--494.12421437; eV
Login required2-Dec-2025/Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Subsurface Zn(OH)₂-m-HfO₂-vac-s6Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--494.29678102; eV
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