Modelling Charge Transport in Conducting Polymers and Biological Systems

Core Project:

• Computational Methods for Molecular Nanotechnology

• Modelling Charge Transport in Conducting Polymers and Biological Systems
• Modelling of Dynamic AFM Imaging of Self-Assembled Monolayers on AU(111)
• Control and Manipulation of Molecules on Insulating Surfaces

Objectives:

• To understand the transport properties of molecular wires, poly-rotaxanes (insulated molecular wires) and biomolecules, in particular the conduction mechanisms and the effects of interactions with an environment.
• To establish a network of inter-woven projects within the IRC relating theoretical techniques to experimental measurements.
• To enchance and make available a powerful tool for investigating the properties of semiconducting polymers in complex environments, by implementing mixed basis sets, embedding and CEID into CONQUEST.