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

doi:10.1002/chem.201001439

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 journal › Article › peer-review

20 Citations (Scopus)

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).

Original language	English
Pages (from-to)	11558-11562
Number of pages	5
Journal	Chemistry - A European Journal
Volume	16
Issue number	38
DOIs	https://doi.org/10.1002/chem.201001439
Publication status	Published - 2010

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10.1002/chem.201001439

Cite this

Kuprusevicius, E., Edge, R., Gopee, H., Cammidge, A. N., McInnes, E. J. L., Wilson, M. R., & Oganesyan, V. 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), 11558-11562. https://doi.org/10.1002/chem.201001439

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title = "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",

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).",

author = "Egidisus Kuprusevicius and Ruth Edge and Hemant Gopee and Cammidge, {Andrew N.} and McInnes, {Eric J. L.} and Wilson, {Mark R.} and Oganesyan, {Vasily S.}",

year = "2010",

doi = "10.1002/chem.201001439",

language = "English",

volume = "16",

pages = "11558--11562",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "Wiley",

number = "38",

}

Kuprusevicius, E, Edge, R, Gopee, H, Cammidge, AN, McInnes, EJL, Wilson, MR & Oganesyan, VS 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, vol. 16, no. 38, pp. 11558-11562. https://doi.org/10.1002/chem.201001439

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 et al.
In: Chemistry - A European Journal, Vol. 16, No. 38, 2010, p. 11558-11562.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - 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

AU - Kuprusevicius, Egidisus

AU - Edge, Ruth

AU - Gopee, Hemant

AU - Cammidge, Andrew N.

AU - McInnes, Eric J. L.

AU - Wilson, Mark R.

AU - Oganesyan, Vasily S.

PY - 2010

Y1 - 2010

N2 - 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).

AB - 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).

U2 - 10.1002/chem.201001439

DO - 10.1002/chem.201001439

M3 - Article

SN - 0947-6539

VL - 16

SP - 11558

EP - 11562

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 38

ER -