The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n clusters have been systematically investigated by using the spin-orbit cou
In this paper,the structural,bonding and magnetic properties of small FemVn(m+n≤6)clusters have been investigated at the GGA/PBE level with the unconstrain
Chemistry is a branch of physical science that studies the composition,structure,properties and change of matter.The chemical bond and reaction are core con
In this work,a detailed study of the structural and electronic properties of the energetic ionic salt hydroxylammonium 5-nitrotetrazolate-2N-oxide(HANTO)in
In this report,we theoretically designed a series of monometallic rhenium(I)tricarbonyl complexes containing [Re(CO)3]+fragment with pyca-2,6-iPr2C6H3–base
The mechanism of ruthenium porphyrin-catalysed oxidation of styrene to access aldehyde has been comprehensively studied by a density functional theory(DFT)c