Partially coherent ptychography by gradient decomposition of the probe

Partially coherent effects in ptychography are addressed by using a simple and efficient model with only one coherent probe, its gradient and the variance of a convolution kernel.

A method to estimate statistical errors of properties derived from charge-density modelling

Errors on molecular properties including the topology of electron density and electrostatics are estimated from a sample of deviating models generated using the variance–covariance matrix issued at the end of the charge-density refinement.

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals

AFLOW-SYM is a comprehensive crystal-symmetry analysis suite catering to automated computational workflows and presenting a wealth of symmetry descriptions. This platform employs robust mapping techniques, validates calculated symmetry elements and resolves self-consistent tolerances for each system to yield results more commensurate with experiments compared with other common symmetry packages.

Dependence of X-ray plane-wave rocking curves on the deviation from exact Bragg orientation in and perpendicular to the diffraction plane for the asymmetrical Laue case

The dependence of X-ray rocking curves on the deviation angle from the exact Bragg orientation in the diffraction plane and in the direction perpendicular to the diffraction plane is investigated for the asymmetrical Laue case.

The fundamentals of crystal orientation

New parametric equations are developed for crystal orientation, the solutions of which are free of constraints or approximations and are well suited for determination of crystal orientation with high accuracy and precision. These equations are validated and checked for orienting of single crystals with high precision and accuracy.

Surface embeddings of the Klein and the Möbius–Kantor graphs

Using a simple invariant representation scheme for graphs, a number of reticular networks are identified as surface embeddings of the famous Klein and Möbius–Kantor graphs on periodic surfaces.

Qu­antitative theory of diffraction by cylindrical scroll nanotubes

A quantitative theory of Fraunhofer diffraction by a cylindrical scroll nanotube based on the kinematical approach is presented. The reciprocal lattice of a cylindrical scroll nanotube and its relation to the nanotube lattice parameters are determined on the basis of the proposed theory.

Report of the Executive Committee for 2016

B. T. M. (Terry) Willis (1927–2018)

Obituary for Terry Willis

Shattered Symmetry. Group Theory From the Eightfold Way to the Periodic Table