Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution

Molecular replacement as implemented in Phaser was applied to structure analysis of small-molecule single-crystal X-ray and electron diffraction data.

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures

The development of small-angle scattering tensor tomography has enabled the study of anisotropic nanostructures in a volume-resolved manner. The paper presents a method tested against both simulations and experimental data, and compared with existing methods, demonstrating its ability to handle several different classes of nanostructures.

Ice structures assembled from cubic water clusters of D_2d and S₄ symmetry

This article describes ice structures that can be obtained during self-assembly of cubic water clusters with D_2d and S₄ symmetry. The high potential for self-organization of these clusters has been established recently.

TERSE/PROLIX (TRPX) – a new algorithm for fast and lossless compression and decompression of diffraction and cryo-EM data

This article presents a fast and lossless algorithm for compressing diffraction data, achieving up to 85% reduction in file size while processing up to 2000 512 × 512 frames s⁻¹. This breakthrough in compression technology is a significant step towards more efficient analysis and storage of large diffraction data sets.

An efficient system matrix factorization method for scanning diffraction based strain tensor tomography

Matrix analysis is used to provide a computationally efficient mathematical framework for diffraction-based strain tomography.

Colorings of patterns fixed by an arbitrary finite-index subgroup of the symmetry group

In this research, a coloring framework is developed to construct colorings of a pattern fixed by a subgroup of the symmetry group. This framework is used to perform ordered substitution on parent crystal structures to obtain derived structures, particularly on the sphalerite (ZnS) crystal structure.

Isogonal embeddings of interwoven and self-entangled honeycomb (hcb) nets and related interpenetrating primitive cubic (pcu) nets

Infinite families of self-entangled and interwoven honeycomb (hcb) nets are described. The nets have one kind of vertex and one kind of edge. Some entanglements are Borromean. Infinite families of interpenetrating primitive cubic nets (pcu) are closely related.

Chiral spiral cyclic twins. II. A two-parameter family of cyclic twins composed of discrete circle involute spirals

A mathematical toy model of chiral spiral cyclic twins is presented, describing a family of deterministically generated aperiodic point sets. Its individual members depend solely on a chosen pair of integer parameters, a modulus m and a multiplier μ, comprising local features of both periodic and aperiodic crystals. Chiral spiral cyclic twins are composed of discrete variants of continuous curves known as circle involutes.

Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness

The modified Debye scattering equation, often used for characterizing defective nanoparticle ensembles, has been theoretically analyzed with a special focus on the significance and correctness of the site-occupancy factors, o_i's.

A novel algorithm for calculation of Fourier and asymmetric units

A novel method for calculation of asymmetric units has been discovered. This development can simplify many crystallographic programs and speed up fast Fourier transform calculations.

Prices of IUCr journals