Search results for "spectral simulation"
showing 2 items of 2 documents
On the blue phase structure of hydrogen-bonded liquid crystals via 19F NMR
2018
Abstract 19 F NMR spectra are simulated for blue phase I of FPHG( St 1.5 ∗ Ap 1.5 ) based on a model of a double-twisted substructure inside cylinders that form a body-centred cubic lattice. A kinetic matrix is included to describe jump processes over quarter pitch lengths. Though the lines in the NMR spectra are broad and featureless, changes in the widths and positions with temperature are well described by the blue phase model structure. The spectra in the chiral nematic N∗ phase are also simulated. Dynamics in the BP I are found to be slower than in the N∗ phase.
Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals
2007
The combined use of theoretical and mathematical methods in the analysis of electron paramagnetic resonance data has greatly increased the ability to interpret even the most complex spectra reported for doublet state inorganic main group radicals. This personal account summarizes the theoretical basis of such an approach and provides an in-depth discussion of some recent illustrative examples of the utilization of this methodology in practical applications. The emphasis is on displaying the enormous potential embodied within the approach. peerReviewed