Electronic structure
Polarons, bipolarons, benzenoid–quinoid character, orbital mixing, and the redistribution of charge upon oxidation.
Established and current research
Polymer modeling and simulation
Molecular simulation and electronic-structure theory provide a bridge between polymer structure, molecular motion, charge transport, and experimentally observable material behavior.
Connecting molecular structure with material behavior
Advances in computational methods and high-performance computing allow polymer simulations to guide, explain, and predict experiments involving macromolecular materials. The objective is not merely to reproduce a structure, but to identify the electronic and molecular mechanisms that control measurable behavior.
Current work emphasizes conjugated and conducting polymers, including PEDOT and related thiophene systems. These materials pose a demanding multiscale problem: local bond alternation, oxidation state, charge localization, intermolecular stacking, solvent, counterions, morphology, and nuclear motion can all affect transport.
Charge migration
Transfer along conjugated backbones and between stacked chains using real-time TDDFT, diabatic states, and tight-binding descriptions.
Structure and environment
Effects of stacking distance, conformational disorder, solvent, counterions, polymer morphology, and interfaces.
From calculation to mechanism
Useful predictions require several levels of description. Density-functional calculations establish structures and energetics; multireference methods test situations in which a single electronic configuration is insufficient; real-time propagation follows electronic response; and reduced models clarify how site energies, couplings, nuclear motion, and decoherence shape transport.
Central scientific question: Which structural and dynamical features promote long-lived, directional charge migration, and which instead produce localization or rapidly dephased fluctuations?