Challenges for in silico design of organic semiconductors

Björn Baumeier, Falk May, Christian Lennartz, Denis Andrienko, J. Mat. Chem. 22 (2) :10971 (2012).
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Abstract

We outline the objectives of microscopic simulations of charge and energy transport processes in amorphous organic semiconductors, describe the current status of techniques used to achieve them, and list the challenges such methods face when aiming at quantitative predictions.