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

Kuprusevicius, Egidisus, Edge, Ruth, Gopee, Hemant, Cammidge, Andrew N. ORCID: https://orcid.org/0000-0001-7912-4310, McInnes, Eric J. L., Wilson, Mark R. and Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146 (2010) 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. Chemistry - A European Journal, 16 (38). pp. 11558-11562. ISSN 0947-6539

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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).

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Depositing User: Rachel Smith
Date Deposited: 01 Feb 2011 16:53
Last Modified: 11 Jan 2023 17:31
URI: https://ueaeprints.uea.ac.uk/id/eprint/10971
DOI: 10.1002/chem.201001439

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