A novel generic method for prediction of spectral line shapes from Molecular Dynamics modelling: Application to EPR

Research output

Research output per year 2017 2017 2018 2021 2022 2024 2024

• 6 Article

Research output per year

Research output per year

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• 2024

  Unravelling guest dynamics in crystalline molecular organics using ²H solid-state NMR and molecular dynamics simulation

  Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L. K., Wickins, H. M. & Wilson, M. R., 10 Jul 2024, In: Journal of the American Chemical Society. 146, 27, p. 18360–18369 10 p.

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

  Open Access

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  1 Downloads (Pure)
• 2022

  Thermoelectric enhancement in single organic radical molecules

  Hurtado-Gallego, J., Sangtarash, S., Davidson, R., Rincón-García, L., Daaoub, A., Rubio-Bollinger, G., Lambert, C. J., Oganesyan, V. S., Bryce, M. R., Agraït, N. & Sadeghi, H., 9 Feb 2022, In: Nano Letters. 22, 3, p. 948-953 6 p.

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

  Open Access

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  34 Citations (Scopus)

  13 Downloads (Pure)
• 2021

  DEER and RIDME measurements of the nitroxide-spin labelled copper-bound amine oxidase homodimer from Arthrobacter Globiformis

  Russell, H., Stewart, R., Prior, C., Oganesyan, V. S., Gaule, T. G. & Lovett, J. E., Aug 2021, In: Applied Magnetic Resonance. 52, 8, p. 995–1015 21 p.

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

  Open Access

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  9 Citations (Scopus)

  13 Downloads (Pure)
• 2018

  Direct prediction of EPR spectra from lipid bilayers: Understanding structure and dynamics in biological membranes

  Catte, A., White, G. F., Wilson, M. R. & Oganesyan, V. S., 5 Sep 2018, In: ChemPhysChem. 19, 17, p. 2183-2193 11 p.

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

  Open Access

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  10 Citations (Scopus)

  17 Downloads (Pure)

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

  Oganesyan, V. S., Dec 2018, In: Liquid Crystals. 45, 13-15, p. 2139-2157 19 p.

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

  Open Access

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  12 Citations (Scopus)

  48 Downloads (Pure)
• 2017

  Prediction of EPR spectra of lyotropic liquid crystals using a combination of molecular dynamics simulations and the model-free approach

  Prior, C. & Oganesyan, V., 21 Sep 2017, In: Chemistry - A European Journal. 23, 53, p. 13192–13204 13 p.

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

  Open Access

  File
  10 Citations (Scopus)

  31 Downloads (Pure)