Whilst a PhD student at Imperial College London and later as a postdoctoral fellow at Stanford I studied the mechanisms that limit the efficiency of organic solar cells and light emitting diodes. My particular focus was the physics that determines the speed with which charges move through an organic semi-conductor film.
If so inclined, you can find my PhD thesis and other publications attached below.
Inspired and supported by Professor Jenny Nelson and her group, this code relates the quantum properties of an organic film to the macroscopic electrical properties by way of a Kinetic Monte Carlo simulation. In its heyday, ToFeT was used in academic and industrial groups around the world and, as of 2012, is still being used by at least three...
The source code to ToFeT is still available on Google Code and the html documents that used to be on tofet.org are here. You can use j-from-g03 to calculate the requisite transfer integrals (J) from Gaussian's output (G03).