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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/111/Ba_3_H2O/NEB/CO2+H2O_e_COOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.95151693; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-66S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.42729692; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_8500	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.68637703; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_9800	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.51844598; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.71478888; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-236.78386324; eV
	19-Mar-2026	/AsMoW As01Mo08W04O40-1H-iso-160767660	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.35993423; Eh
	19-Mar-2026	/AsMoW As01Mo01W10O39-2H-iso-4320	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.67064381; Eh
	19-Mar-2026	/AsMoW As01Mo08W01O31-3H-iso-0	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.36989275; Eh
	10-Sep-2025	/System_S_with_the_silyl_group_ Se	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1885.14704617; Eh

Results 83231-83240 of 104124 (Search time: 0.057 seconds).