@inproceedings{78852c9ddc3f457fb976df55a2519c8f,
title = "Charge transport in conjugated materials: From theoretical models to experimental systems",
abstract = "Charge carrier mobility is the key quantity to characterize the charge transport properties in devices. Based on earlier work of B{\"a}ssler and co-workers, we set up a Monte-Carlo approach that allows us to calculate mobility using transfer rates derived from Marcus theory. The parameters entering into the rate expression are evaluated by means of different quantum-chemical techniques. Our approach is applied here to a model one-dimensional system made of pentacene molecules as well as to real systems such as crystalline structures and columnar liquid crystal phases.",
keywords = "Charge transport, Marcus theory, Monte-Carlo simulations, Quantum-chemistry",
author = "Yoann Olivier and Luca Muccioli and Claudio Zannoni and J{\'e}r{\^o}me Cornil",
year = "2008",
month = oct,
day = "22",
doi = "10.1063/1.2997306",
language = "English",
isbn = "9780735405745",
series = "AIP Conference Proceedings",
pages = "32--35",
booktitle = "Selected Papers from ICNAAM 2007 and ICCMSE 2007 - Special Presentations Int. Conf. Numerical Analysis and Applied Mathematics 2007 and Int. Conf. Computational Methods in Science and Engineering 2007",
note = "International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",
}