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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-r06a06c_2	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1883.70449825; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i01	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1839.97964300; eV
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i07a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-457.92568651; eV
	2-Dec-2025	/Band-gap-characterization/PBE m-ZrO₂-bulk	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-115.07736175; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-t-ZrO2/low-coverage In(OH)₃-t-ZrO₂-r0809	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1895.05161259; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r0304b	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1890.02770395; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i04a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1986.49741608; eV
	2-Dec-2025	/Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Subsurface In(OH)₃-t-ZrO₂-vac-s5	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-478.02972289; eV
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-m-HfO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-HfO₂-9	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1942.38853094; eV
	2-Dec-2025	/In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-2x2-cell	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1853.05068081; eV

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