Unifying chemical concepts for advanced molecular electronics applications

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This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.