We first briefly review the current state-of-the-art in the field of organic electronics and photonics. We then focus on two topics for which a combined electronic structure theory / molecular dynamics approach has proven essential to provide a comprehensive understanding and help in materials design. The first deals with the description of the interfacial electronic properties at the organic-organic heterojunctions in the active layers of organic solar cells [1-2]. The second relates to the description of the all-optical switching capabilities of thin films of polymethine dyes [3-4].[1] J.L. Bredas, J. Norton, J. Cornil, and V. Coropceanu, Accounts of Chemical Research 42, 1691 (2009).[2] Y.T. Fu, C. Risko, and J.L. Bredas, Advanced Materials 25, 878 (2013).[3] J.M. Hales, J. Matichak, S. Barlow, S. Ohira, Y. Kada, J.L. Br�das, J.W. Perry, and S.R. Marder, Science 327, 1485-1488 (2010).[4] S. Mukhopadhyay, C. Risko, S.R. Marder, and J.L. Br�das, Chemical Science 3, 3103 (2012).

Multiscale computational approach for the desription of electronic and optical processes in organic semiconductor devices

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.