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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	/MDs/2.5nm/Odoping/shell wuff	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/2.5nm/Odoping/bulk cubic	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/5nm/Odoping/bulk wuff	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/2.5nm/300K sphere	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	19-Jan-2026	/MDs/2.5nm/300K cubic	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	25-Jun-2024	/Intermediates/Pd/100 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.92976383; eV
	25-Jun-2024	/Intermediates/Pd/100 C4H9NO_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-322.59017097; eV
	25-Jun-2024	/Intermediates/Rh/100 C3H8N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-400.46106959; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.97649622; eV
	25-Jun-2024	/Intermediates/Ir/110 H3N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 97181-97190 of 100263 (Search time: 0.067 seconds).