The X-ray Debye-Waller factors and Debye temperatures of lead nitrate single crystals taken in the powder form have been determined by measuring integrated intensities of selected Bragg reflections at different temperatures. The characteristic specific Debye temperature has been compared with the value obtained from elastic constant data.

Using paracrystalline statistics, we have simulated one-dimensional and three-dimensional X-ray diffraction patterns from natural silk fibres for various values of crystal size and lattice distortion parameters. This is in agreement with the experimental observation of X-ray pattern reported earlier.

Characterization of cobalt(II), cadmium(II), copper(II) and tin(II) cinnarizine complexes have been carried out using conductivity, electronic spectra, infrared, nmr, thermogravimetric and X-ray analyses to establish the nature of phase stabilization in these materials. Also, the intrinsic strain components present in these materials during the formation have been computed using wide-angle X-ray scattering analysis. The variation of the crystallite shape ellipsoid in these materials has been discussed on the basis of Hosemann’s paracrystalline model.

We have investigated liquid crystalline p-azoxyanisole and azobenzene based compounds using reported experimental crystal structure data and molecular dynamic study to understand the underlying reasons why p-azoxyanisole shows mesophase and not azobenzene compounds. Simulated moduli and molecular polarizabilities of PAA are in agreement with the reported experimental values. This study also gives an insight to understand the structure–property relation in these compounds. For the first time, topological data analysis has been carried outusing two-dimensional plot that is generated using platon and.cif files of different compounds.