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Published online by Cambridge University Press: 23 April 2012
To assist in the development of biomolecule-based organic semiconductors, the current project uses DFT-based computations at the B3LYP/6-31G* and 6-31G** level to screen 24 small biomolecules for desirable HOMO, LUMO, and Eg energy levels. Biomolecules and their derivatives include purines, indigos, medicinal compounds, and thienyl-based molecules. Several promising compounds have been identified, including indigo and several of its derivatives.