Multiscale modeling of charge transfer in polymers with flexible backbones
Author:
Affiliation:
1. Research Center for Advanced Science and Technology
2. The University of Tokyo
3. Tokyo 153-0032
4. Japan
5. Department of Electrical Engineering and Information Systems
6. Tokyo 113-8656
Abstract
In order to evaluate carrier transfer properties in polymers with flexible backbones, we have proposed a simplified multi-scale modeling approach combining molecular dynamics simulations, first-principles calculations and kinetic Monte Carlo simulations.
Funder
Japan Society for the Promotion of Science
Casio Science Promotion Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP05558K
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