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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	/MDs/5nm/vacancy/shell0.05 wuff	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	20-Jan-2026	/MDs/7.5nm/300K sphere	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	20-Jan-2026	/MDs/7.5nm/300K cubic	Ibáñez-Alé, Enric	LAMMPS; 29 Sep 2021 - Update 3	Molecular Dynamics	-	-	-
	16-Jan-2026	/FG_dataset/group2/au/111 au-4a02-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.87654646; eV
	3-Jul-2025	TS(I-S1)-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.22626681; Eh
	3-Jul-2025	TS(I-II)-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.23928323; Eh
	3-Jul-2025	S10-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.30996697; Eh
	3-Jul-2025	S5-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.26229532; Eh
	3-Jul-2025	S8-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.32698952; Eh
	3-Jul-2025	S9-P-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2203.26770780; Eh

Results 99221-99230 of 103542 (Search time: 0.058 seconds).