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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Apr-2025	/Reactivity O5__sphere25-2-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere25-3-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere25-2-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere25-3-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere25-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere25-3-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	19-Jan-2026	/MDs/2.5nm/vacancy/shell0.05 cubic	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/2.5nm/vacancy/bulk0.05 sphere	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/2.5nm/Odoping/shell sphere	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/5nm/vacancy/shell0.05 sphere	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-

Results 97171-97180 of 100263 (Search time: 0.063 seconds).