Carbon-nanorings(CNRs) are hoop-shaped π-conjugated hydrocarbon molecules [1].The CNR@fullerene host-guest systems possess special properties and great potentials in nano mechanics and molecular devic
In this study we examined the nonbonding interactions between water and a nylon-6 membrane using molecular dynamics to determine the global structure and dynamics of the membrane.
Cu is indispensable as a reduction promoter in iron-based Fischer-Tropsch synthesis.Experimentally Cu has many effects in FTS,but its working mechanisms are elusive;and one of key reasons is the lack
Based on fabricated one dimensional(1D) composite material of diamond nanowires encapsulated in carbon nanotubes(CNW@CNT),we investigatedstructural,mechanical and electronic properties of CNW@CNT appl
This study proposes phonon perturbation method to simulate the relaxation process of hot electrons,one of the key processes in electronic excitation dynamics.
Cyclopentadiene derivatives are a kind of versatile organic molecules for the synthesis of metallocenes and functional organic materials,and have attracted considerable attention because of their prom
The adsorption of uranyl on hydroxylated α-SiO2(001)in the presence of a series of negatively charged ligands was studied by the periodic density functional theory(DFT)via the Vienna ab initio simulat
Although borazines aromatic character has been extensively studied [1,2],recent research has focused to the investigation of the aromatic character in B-and N-mono,di and trisubstituted borazine,using
We present the result for the P-odd electron-nucleus interaction constant WA of YbF molecule in the ground(2Σ1/2) state,computed by using a fully relativistic restricted active space configuration-int