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Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.
Phys Chem Chem Phys. 2018 Jan 17;20(3):1485-1496. doi: 10.1039/c7cp07496d.
Phys Chem Chem Phys. 2018.
PMID: 29260160
Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions.
Boyd NJ, Wilson MR.
Boyd NJ, et al.
Phys Chem Chem Phys. 2015 Oct 14;17(38):24851-65. doi: 10.1039/c5cp03702f.
Phys Chem Chem Phys. 2015.
PMID: 26343382
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