The unsaturated germylenoid H2C=GeLiF has been studied by using DFT method at the B3LYP/6-311+G (d, p) level. Geometry optimization calculations indicate that H
Surface cell Madelung constant is firstly defined in calculating surface free energy of nanosized crystal grains, which explains the physical performance of sma
The title compound 1,4-bis(benztriazol-1-ylmethyl)-2,4,5,6-trimethylbenzene crystallizes in the monoclinic system, space group Pbca with a = 9.842(5), b = 9.455
The interaction of cyanide (CN) with different sites on Ni(111) surface is studied by using density functional theory (DPT). Ni19 cluster is used to simulate th
A new open-framework zincophosphite, Zn2(HPO3)3-H2DACH 1, was hydrothermally synthesized in the presence of 1,2-diaminocyclohexane (DACH) as structure-directing