Browsing Research Articles by Subject "Geometrical Parameters"

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Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study

Makuraza, Joseph; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Science Publishing Group, 2015-09-09)

Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and 9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density ...