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Chemical Science

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Edge Article

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

*
Corresponding authors
a
Center for Nanoscale Materials, Argonne National Laboratory, 9700 Cass Ave., Lemont, USA
E-mail: kpelzer@anl.gov
Tel: +1-630-252-7020
b
Materials Science Division, Argonne National Laboratory, 9700 Cass Ave, Lemont, USA
c
Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 Cass Ave., Lemont, USA
d
Theoretical Division, Center for Nonlinear Studies, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, USA
e
Mathematics and Computer Science Division, Argonne National Laboratory, 9700 Cass Ave., Argonne, USA
f
Computation Institute, University of Chicago, 5735 S. Ellis Ave., Chicago, USA
g
Computer, Environment, and Life Sciences, Argonne National Laboratory, 9700 Cass Ave., Lemont, USA
h
Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, USA
i
Computational Science Center, National Renewable Energy Laboratory, 15301 Denver W. Parkway, Golden, USA
j
Institute for Molecular Engineering, University of Chicago, 5747 S. Ellis Ave., Chicago, USA
Chem. Sci., 2017, Advance Article

DOI: 10.1039/C6SC04547B
Received 11 Oct 2016, Accepted 03 Jan 2017
First published online 11 Jan 2017
Open Access
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