Molecular modeling tools to design new conducting polymers

The ability of molecular modeling techniques based on quantum chemical methods to predict the molecular and electronic structure of organic conducting polymers is examined. More specifically, we report on the applicability of these computational tools to study different aspects of polythiophene and its derivatives: molecular geometry and planarity, the structural changes induced by the doping process, the electronic properties and the design of new conducting materials.

Conducting polymer; polythiophene; molecular modeling; quantum chemistry; electronic structure; molecular structure

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