Theoretical Chemistry and Materials Science
The systems investigated in my group currently include semiconducting polymers, molecular crystals, organic solar cells, dye sensitized solar cells, molecular aggregates, excitonics systems (atificial and biological). A common tread is that we employ a broad range of computational chemistry methods (classical, quantum & analytical theories) but focusing mostly on the theories linking computable quantities with experimental observables. I am keen on combining atomistic models and phenomenological models often using the former to the develope the latter. More recently we are considering the study of large database of experimental results in conjunction with computational chemistry to determine structure property relations. We strongly support the (old) idea that theory should be used to predict new suprising properties rather than explaining retrospectively the observations.
Rethinking the models of charge transport in polymeric semiconductors
ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)
April 2017 - November 2018
ESTYMA— Excited state quantum dynamics in molecular aggregates: a unified description from biology to devices
April 2017 - March 2019