Density functional theory as a guide for the design of pyran dyes for dye-sensitized solar cells

Spectroscopic characterization and aggregation of azine compounds in different media

“…Similar variations between experimental and calculated spectra have also been reported for other compounds [43,44].…”

Novel oxazine and oxazone dyes: aggregation behavior and physicochemical properties

“…Similar variations between experimental and calculated spectra have also been reported for other compounds. 45,46 In addition, the experimental UV-visible spectra in DMF with the calculated spectra for CR and CRBr 3 showed significant differences, which supports the assignation given under the evaluated conditions.…”

Relation of molecular structure to Franck–Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes

“…The in silico design and validation of organic light receptors [1][2][3][4] requires efficient computational methods that can predict the absolute or relative energies of important vibronic transitions, and assign these to specific molecular structures [5][6][7]. A challenging test for candidate methods is found in the cyanines, a widely studied class of organic dyes whose solution spectra vary in dramatic ways depending on the solvent polarity, dye aggregation and other intermolecular interactions [8][9][10][11][12].…”