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Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly

We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the perform...

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Detalles Bibliográficos
Autores principales:	Miller, Evan D., Jones, Matthew L., Henry, Michael M., Chery, Paul, Miller, Kyle, Jankowski, Eric
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6401914/ https://www.ncbi.nlm.nih.gov/pubmed/30961230 http://dx.doi.org/10.3390/polym10121305

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