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

Egidisus Kuprusevicius, Ruth Edge, Hemant Gopee, Andrew N. Cammidge, Eric J. L. McInnes, Mark R. Wilson, Vasily S. Oganesyan

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


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).
Original languageEnglish
Pages (from-to)11558-11562
Number of pages5
JournalChemistry - A European Journal
Issue number38
Publication statusPublished - 2010

Cite this