A Fourier transform method for powder diffraction based on the Debye scattering equation

A novel fast Fourier transform method is described for calculating powder diffraction patterns from crystal structural data. By also taking the Patterson symmetry of crystal structures into account, computational times can be reduced by an order of magnitude, thereby facilitating the application of the Debye scattering equation to microcrystallites.

Structure of ice Ih and ice Ic as described in the language of Delaunay simplices

A full classification of the Delaunay simplex forms has been performed which involve the structure of ice Ih and ice Ic.

Some B_eq are more equivalent than others

B_eq is a well defined entity that represents one property, mean-square displacement, of the anisotropic atomic displacement parameter tensor from which it is derived. B_eq is not, however, the best estimate of the B factor that would result from isotropic model refinement. A new entity B_est is proposed to serve this purpose.

Form, symmetry and packing of biomacromolecules. IV. Filled capsids of cowpea, tobacco, MS2 and pariacoto RNA viruses

The molecular crystallographic properties of four RNA viruses are discussed.

Form, symmetry and packing of biomacromolecules. V. Shells with boundaries at anti-nodes of resonant vibrations in icosahedral RNA viruses

Periodic shells in icosahedral RNA viruses are interpreted in terms of a resonator model.

Common arc method for diffraction pattern orientation

An orientation method based on the intersection arcs of continuous diffraction patterns is described and is shown to perform well on simulated patterns of single-particle diffraction experiments performed at X-ray free-electron laser sources.

A multi-dataset data-collection strategy produces better diffraction data

Theoretical analysis and experimental validation prove that a multi-dataset data-collection strategy produces better diffraction data. The readiness test is a simple and sensitive method for X-ray data-collection system evaluation and a benchmark.

Polarization-dependent X-ray six-beam pinhole topographs for a channel-cut silicon crystal

Experimentally obtained and computer-simulated X-ray six-beam pinhole topographs based on the n-beam Takagi–Taupin (T–T) equation are reported for a channel-cut silicon crystal. It has been clarified that the algorithm to integrate the n-beam T–T equation can calculate the X-ray wavefield in a crystal of complex shape.

On the polarization state of X-rays generated using a rotating four-quadrant X-ray phase retarder system

A method of calculating the polarization state of X-rays transmitted through a rotating four-quadrant X-ray phase retarder system is described using Jones calculus.

Computer-simulated X-ray three-beam pinhole topographs for spherical silicon crystals

Computer-simulated pinhole topographs for spherical silicon crystals are reported and compared with those for parallel-plate crystals.

Fundamentals of Crystallography

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