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.
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).
Kuprusevicius
Egidisus
E
School of Chemistry, University of East Anglia, Norwich, NR4 7TJ, UK.
Edge
Ruth
R
Gopee
Hemant
H
Cammidge
Andrew N
AN
McInnes
Eric J L
EJ
Wilson
Mark R
MR
Oganesyan
Vasily S
VS