Mark T. Sims

TL;DR: This study demonstrates an experimental and combined DFT and MD computational approach that may be applied generally to guest–host systems, providing a potential route to their rational design.

TL;DR: In this paper, an assessment of the data processing and analysis methods used to obtain the second and fourth-rank orientational order parameters of liquid crystals from X-ray scattering experiments has been carried out, using experimental data from four extensively studied alkyl-cyanobiphenyls and calculated data generated from two general types of theoretical orientational distribution function.

TL;DR: The optical properties of dyes dissolved in liquid crystals have led to their proposed use in a diverse range of practical applications as mentioned in this paper, and many of the proposed applications and their requirements are discussed, and an outline of some of the most prevalent classes of dye proposed in the context of guest-host systems is given.

TL;DR: It has been shown for the first time how tuning the cyclic aliphatic part of these ligands leads to subtle changes in their metal ion speciation, complex stability and metal extraction affinity.

TL;DR: A set of five anthraquinone dyes with bis(4-propylphenyl) substituent groups, connected via sulfide or amine linkages at the 1,5-positions or directly at the 2,6-position, have been studied in solution by UV-vis spectroscopy and electrochemistry, allied with density functional theory calculations of structures, electronic transitions, and redox potentials.