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Publikováno v:
In Chemical Physics Letters 19 November 2013 588:131-135
Publikováno v:
Chemical Physics Letters. 625:64-68
Electronic spectra, and the nonlinear optical (NLO) properties of five isomers of C96 were investigated using density functional theory and semi-empirical methods. The simulated electronic spectra of C2:181, C1:144, C1:145, and C2:176 have strong abs
Publikováno v:
Chemical Physics Letters. 588:131-135
A series of alkali metal doped carbon bowls have been designed to optimize the nonlinear optical (NLO) contrast and achieve rapid transformation between ON and OFF states in NLO switch. Transformation among metal doped conformations can be achieved b
Publikováno v:
Chemical Physics Letters. 518:93-98
First-principles electronic structure calculations were undertaken to clarify the observed n-type behavior of the hydrazine (N2H4) adsorbed on zigzag carbon nanotubes (CNTs). It was found that, only in the presence of moisture, the adsorption of the
Publikováno v:
Chemical Physics Letters. 356:7-13
Boron nitrosyl was examined with DFT, MP2, CCSD(T), and CASSCF. Poor overlap of the atomic orbitals on boron with the molecular orbitals of NO causes an accidental near degeneracy of the highest occupied σ- and π-orbitals. A near degeneracy of thre
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Publikováno v:
Chemical Physics Letters. Apr2002, Vol. 356 Issue 1/2, p7. 7p.