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- Troisi, Alessandro, et al. Show all 2 Author
- Journal of the American Chemical Society 2013 v.135 no.30 pp. 11247-11256
- models; molecular dynamics; polymers; semiconductors
- ... Classical molecular dynamics simulations were used to build several large models of the amorphous polymeric semiconductor MEH-PPV. A balanced set of approximations was determined to evaluate the electronic structure of these large systems, providing quantitative information for the understanding of the charge transport properties. We have verified that the electronic structure is largely determine ...