Projects per year
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.
- 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
- 3 Finished
Bridging the gap between Molecular Dynamics and EPR spectroscopy: Application to Liquid Crystal systems
Oganesyan, V. & Wilson, M.
1/07/10 → 30/12/12