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Showing 1 to 1 of 1 for “"optical UV absorption"”.
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Computational investigation on polycyclic aromatic hydrocarbons in the molecular and solid phases
… energy,quasi-particleenergy gap,optical absorption,excitonbindingenergy, and molecular reorganization energies for holesand electrons.For thispart of thework we used the hybrid exchange-correlation functional B3LYP in conjunction with a Gaussian localized basis-set.This adopted …