Force fields for macromolecular assemblies containing Diketopyrrolopyrrole and Thiophene

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Force fields for macromolecular assemblies containing Diketopyrrolopyrrole and Thiophene

Utilizing a force-matching procedure, we parametrize new force fields systematically for large conjugated systems. We model both conjugated polymers and molecular crystals that contain diketopyrrolopyrrole, thiophene, and thieno[3,2-b]thiophene units. These systems have recently been found to have l...

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Bibliographic Details
Main Authors:	Jiang, Ling, Rogers, David M., Hirst, Jonathan D., Do, Hainam
Format:	Article
Language:	English
Published:	NLM (Medline) 2020
Online Access:	https://eprints.nottingham.ac.uk/63015/

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