title: Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic molecular dynamics simulations: exploring molecular order and dynamics at the phase transition.
abstract: Liquid crystals spin their secrets: Electron paramagnetic resonance (EPR) spectra are predicted directly and completely from fully atomistic molecular dynamics (MD) simulations of 4-cyano-4-n-pentylbiphenyl (5CB) nematic liquid crystals with a doped nitroxide spin probe (depicted in yellow; red curve = simulated and blue curve = measured EPR spectrum).
authors.affiliation: School of Chemistry, University of East Anglia, Norwich, NR4 7TJ, UK.
authors.forename: Egidisus
authors.initials: E
authors.lastname: Kuprusevicius
authors.forename: Ruth
authors.initials: R
authors.lastname: Edge
authors.forename: Hemant
authors.initials: H
authors.lastname: Gopee
authors.forename: Andrew N
authors.initials: AN
authors.lastname: Cammidge
authors.forename: Eric J L
authors.initials: EJ
authors.lastname: McInnes
authors.forename: Mark R
authors.initials: MR
authors.lastname: Wilson
authors.forename: Vasily S
authors.initials: VS
authors.lastname: Oganesyan