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In this account, we discuss the common molecular features and the related chemistry concepts across several different areas of organic electronics, including molecular semiconductors and single-molecule junctions. Despite seemingly diverse charge transport ...
Polarizable radical sites in distonic radical anions are stabilized by ostensibly remote negative charges. Computational evidence suggests bond dissociation energies of closed-shell precursors are significantly lowered by through-space interactions with a ...
Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...