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Developing accurate molecular mechanics force fields for conjugated molecular systems

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Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP04328J, Paper
Hainam Do, Alessandro Troisi
A rapid method to parameterize the intramolecular component of classical force fields is proposed and applied to a molecular semiconductor, oligomers of conjugated polymers and a biological chromophore.
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