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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2020
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| Online Access: | https://eprints.nottingham.ac.uk/63015/ |