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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2025/In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-t-ZrO₂-s2Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--487.89071361; eV
Login required28-Aug-2025/Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i03_1Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--462.83574818; eV
Login required28-Aug-2025/In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s6Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--482.48461043; eV
Login required28-Aug-2025/Oxygen-vacancies/MO2-bulks/ZrO2 t-ZrO₂-vac-bulkRitopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--677.28870627; eV
Login required28-Aug-2025/Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i14a_1Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1970.49451685; eV
Login required28-Aug-2025/Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-t-HfO₂-vac-s3Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--504.74137153; eV
Login required28-Aug-2025/Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-t-HfO₂-vac-s4Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--507.37953038; eV
Login required28-Aug-2025/Vacancies-characterization/EPR-structures m-HfO₂-vac-EPR-active-PBERitopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--469.83742908; eV
Login required28-Aug-2025/In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-t-HfO₂-s4Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--515.05809071; eV
Login required28-Aug-2025/In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s2Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--466.21261312; eV
Results 98061-98070 of 98587 (Search time: 0.049 seconds).