EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals

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Abstract

This review outlines the recent theoretical and computational developments for the prediction of motional electron paramagnetic resonance spectra with introduced spin probes from molecular dynamics simulations. The methodology is illustrated with applications to thermotropic and lyotropic liquid crystals at different phases and aggregate states.
Original languageEnglish
Pages (from-to)2139-2157
Number of pages19
JournalLiquid Crystals
Volume45
Issue number13-15
Early online date23 Aug 2018
DOIs
Publication statusPublished - Dec 2018

Keywords

  • Electron Paramagnetic Resonance (EPR)
  • Molecular Dynamics (MD) simulations
  • MD-EPR simulation methodology
  • nitroxide spin probes
  • thermotropic liquid crystals
  • lyotropic liquid crystals
  • discotic liquid crystals
  • phase transition
  • aggregate states

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