Ontology highlight
ABSTRACT:
SUBMITTER: Roling LT
PROVIDER: S-EPMC5097134 | biostudies-literature | 2016 Nov
REPOSITORIES: biostudies-literature
Nature communications 20161102
Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here we report a computational model to understand and predict orientational changes of surface-anchored nematic liquid crystals in response to chemical stimuli. In particular, we use first-principles calculations to evaluate the binding energies of benzonitrile, a model for 4'-pentyl-4-biphenylcarbonitrile, and dimethyl methylphosphonate to metal cation ...[more]