Multiscale simulations in organic electronics: Applications to polymer wrapping of single-walled carbon nanotubes, bulk charge mobilities and organic-organic interfaces

The thesis deals with the simulation of organic molecular systems on multi scales. It covers the development of a coarse-grained model for polymer wrapping of single-walled carbon nanotubes (SWCNTs) which provides good predictions of the polymer's selectivity towards different types of SWCNTs. Furthermore, the bulk charge mobility is analyzed for different amorphous and crystalline materials from first principle.