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A new approach to the reverse Monte Carlo analysis of total scattering data from polycrystalline materials is presented. The essential new feature is the incorporation of an explicit analysis of the Bragg peaks using a profile refinement, taking account of the instrument resolution function. Other new features including fitting data from magnetic materials,(More)
Nonclassical fullerenes with heptagon(s) and their derivatives have attracted increasing attention, and the studies on them are performing to enrich the chemistry of carbon. Density functional theory calculations are performed on nonclassical fullerenes C(n) (n = 46, 48, 50, and 52) to give insight into their structures and stability. The calculated results(More)
A new method of second order derivative fluorimetry for the simultaneous determination of tryptophan and tyrosine is described. The measurement of emission spectra is carried out with excitation at 221 nm in a KH2PO4-NaOH buffer solution (pH = 7.4). The second-derivative peak is at 318 nm and 283 nm for tryptophan and tyrosine respectively. The two amino(More)
We use neutron total scattering measurements with reverse Monte Carlo analysis methods incorporating an atom-swapping algorithm to identify the short-range Ca/Sr cation ordering within the Ca(x)Sr(1-x)TiO(3) solid solution (compositions x = 0.2,0.5,0.8). Our results show that nearest-neighbour pairs have a strong tendency for unlike Ca/Sr first-neighbour(More)
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