Jerome Cornil1
University of Mons1
<br/>The charge mobility in molecular crystals is governed by the extent of delocalization of the charge carriers, in turn dictated by the extent of fluctuations of the transfer integrals by lattice phonons. The latter also act as heat carriers in organic semiconductors. In order to maximize electrical conductivity and minimize thermal conductivity (for thermoelectric applications), there is a need for a detailed description of the phonons impacting the most charge and heat transport and for the establishment of structure-property relationships. In this contribution, I will describe our recent efforts aiming at assessing the role of individual phonons in the thermal fluctuations of the transfer integrals as well as the impact of phonon dispersion. I will also present some recent simulations of heat transport showing that the extent of delocalization of the phonons controls the thermal conductivity.