ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
9488
9489
9490
9491
9492
9493
9494
...
9592
next

Item hits:

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/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i12	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1869.42742917; eV
	2-Dec-2025	/Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-ZrO2/Subsurface In(OH)₃-t-ZrO₂-vac-s8	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-478.08404481; eV
	2-Dec-2025	/In-models/Slabs-In-incorporation/Subsurface/HfO2 In@m-HfO₂-subsurf-s4	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-466.29341835; eV
	2-Dec-2025	/In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s5	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-490.45456819; eV
	2-Dec-2025	/In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-t-HfO₂-s1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-515.78168392; eV
	2-Dec-2025	/Band-gap-characterization/HSE03 m-InHfOₓ-vac-bulk	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex	Single point	DFT	-	-1036.91366688; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-HfO2/high-coverage In(OH)₃-m-HfO₂-i14a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-2063.73834020; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/high-coverage In(OH)₃-m-HfO₂-i04a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-2106.77327809; eV
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-m-HfO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-HfO₂-5	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1940.42844098; eV
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-r04c05	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-497.09280482; eV

Results 94901-94910 of 95920 (Search time: 0.059 seconds).