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The problem of obtaining the Voigt average for the elastic stiffnesses with texture‐describing weight functions has been solved for triclinic crystal and physical symmetries. The average is obtained by expanding the Tijklmnpq, which relate the elastic stiffnesses in the rotated reference frame,...
A discrete tomography algorithm is presented for the reconstruction of grain maps based on X‐ray diffraction data. This is the first algorithm for this task, inherently exploiting the discrete structure of grain maps. Gibbs potentials serve to characterize the statistics of the local morphology...
ISODISPLACE is a new internet‐server tool for exploring structural phase transitions. Given parent‐phase structural information, it generates atomic displacement patterns induced by irreducible representations of the parent space‐group symmetry and allows a user to visualize and manipulate...
Direct methods combined with direct‐space refinement procedures are the standard tools for ab initio crystal structure solution of macromolecules via diffraction data collected up to atomic or quasi‐atomic resolution. An entirely direct‐space approach is described here: it includes an...
Small‐angle X‐ray scattering is used at two energies, one either side of the zirconium K‐edge, to probe the in situ formation of an alumina–zirconia–silicate ceramic. The use of energies either side of the edge allows the decomposition of information regarding the scattering from the...
Three‐dimensional general position diagrams of the superfamilies of all non‐cubic magnetic space groups have been developed. The diagrams can be rotated and zoomed to aid in the visualization of the general position diagrams and include both the general positions of the atoms and the general...
A biomimetic supported liquid membrane (SLM) system was employed to control the morphology of strontium carbonate. Some interesting morphologies, including rods, shuttles and spheres, can be readily generated by using citric acid, nitrilotriacetic acid and ethylenediaminetetraacetic acid as...
A new crystallographic function, phased rotation conformation and translation (PRCTF), has been developed. The function is designed for automatic interpretation of electron density utilizing molecular fragments with some conformational freedom. A computer program, NUT, has been written for the...
The program SITCOM, which can be used to facilitate the comparison of macromolecular substructures from different sources for validation purposes and to construct a consensus model containing sites from different substructures, is described.
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