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., McInnes, Eric J. L., Wilson, Mark R. and Oganesyan, Vasily S. (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 (former - to 2024)
UEA Research Groups:	Faculty of Science > Research Groups > Synthetic Chemistry (former - to 2017) Faculty of Science > Research Groups > Biophysical Chemistry (former - to 2017) Faculty of Science > Research Groups > Chemistry of Materials and Catalysis Faculty of Science > Research Groups > Chemistry of Light and Energy Faculty of Science > Research Groups > Chemistry of Life Processes Faculty of Science > Research Centres > Centre for Molecular and Structural Biochemistry Faculty of Science > Research Groups > Centre for Photonics and Quantum Science
Depositing User:	Rachel Smith
Date Deposited:	01 Feb 2011 16:53
Last Modified:	29 Jan 2025 10:26
URI:	https://ueaeprints.uea.ac.uk/id/eprint/10971
DOI:

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