Charge migration is a ubiquitous phenomenon with profound implications
throughout many areas of chemistry, physics, biology and materials science. The
long-term vision of designing functional materials with tailored molecular
scale properties has triggered an increasing quest to identify prototypical
systems where truly molecular conduction pathways play a fundamental role. Such
pathways can be formed due to the molecular organization of various organic
materials and are widely used to discuss electronic properties at the nanometer
scale. Here, we present a computational methodology to study charge propagation
in organic molecular stacks at nano and sub-nanoscales and exploit this
methodology to demonstrate that moving charge carriers strongly affect the
values of the physical quantities controlling their motion. The approach is
also expected to find broad application in the field of charge migration in
soft matter systems.Comment: 18 pages, 6 figures, accepted for publication in the Israel Journal
of Chemistr
