The electronic structure and UV-vis spectra of a series of polyoxometalates(POMs)including Lindqvist [M6O19]2-(n = 4),decatungstste or decamolybdate [M10O32
In this work,classical gas phase Al 4 2-and CAl4 2-aromatic metall ic clusters produced by a laser vaporization source were investigated to explore the cond
It is well known that pristine graphitic carbon nitride(g-C3N4)exhibits low carrier mobility and low visible response,thus hindering its application to some
Recently,the structures and NLO properties of phenalenyl(PLY)and its derivatives are investigated by our group[1-3],in which the introduction of the Li3O an
Usually,the NICS values of 1.0 (A) above the center that serves as the NICS probe to estimate the aromaticity of planar or nearly planar π-conjucted molecu
To explore the relat ionship between the intra-and inter-molecular charge transfer and nonlinear opt ical property,two molecules(2 and 22)are designed by bo
Morse/long-range(MLR)potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-rang