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Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors

Decades of work in the field of computational study of semiconducting polymers using atomistic models illustrate the challenges of generating equilibrated models for this class of materials. While adopting a coarse-grained model can be helpful, the process of developing a suitable model is particula...

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Detalles Bibliográficos
Autores principales: Reisjalali, Maryam, Manurung, Rex, Carbone, Paola, Troisi, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074845/
https://www.ncbi.nlm.nih.gov/pubmed/35646391
http://dx.doi.org/10.1039/d1me00165e