forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations and Advances.

See also Forthcoming articles in all IUCr journals.

Accepted 9 April 2019

Solving the disordered structure of β-Cu2−xSe using the three-dimensional difference pair distribution function

Using three-dimensional difference pair distribution function analysis of single-crystal diffuse X-ray scattering, the disordered structure copper selenide (β-Cu2−xSe) at room temperature is solved. The structure is ordered in two dimensions but disordered in the third.

Accepted 14 March 2019

Islamic Geometric Patterns: Their Historical Development and Traditional Methods of Construction with a chapter on the use of computer algorithms to generate Islamic geometric patterns by Craig Kaplan

Accepted 26 February 2019

Experimentally obtained and computer-simulated X-ray non-coplanar 18-beam pinhole topographs for a silicon crystal

Experimentally obtained non-coplanar 18-beam pinhole topographs were compared with computer simulations based on the Ewald–Laue theory.

Accepted 25 February 2019

Quantum Field Theory Approach to Condensed Matter Physics

Accepted 22 February 2019

A space for lattice representation and clustering

Algorithms for defining the difference between two lattices are described. They are based on the work of Selling and Delone (Delaunay).

Accepted 18 February 2019

Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. II. The Fourier transform method

Numerical implementations of the presented Fourier transform method and the previously reported Löwdin α-function approach for analytical determination of the two-center Coulomb integrals that appear in calculations of the electrostatic interaction energies between pseudoatom-based charge distributions are carefully examined in terms of precision and speed. The refined Fortran-based computer code allows a fast evaluation of electrostatic interaction energies with a precision of 5 × 10−5 kJ mol−1 or better using either of the two techniques.

Accepted 6 February 2019

Gröbner–Shirshov bases for non-crystallographic Coxeter groups

A Gröbner–Shirshov basis and the corresponding standard monomials for the non-crystallographic Coxeter group H4 are constructed.

Accepted 30 January 2019

Automatic calculation of symmetry-adapted tensors in magnetic and non-magnetic materials: a new tool of the Bilbao Crystallographic Server

Two new tools hosted on the Bilbao Crystallographic Server are presented. The programs permit the automatic calculation of symmetry-adapted forms of tensor properties for magnetic and non-magnetic groups. The cases of equilibrium, transport, optical and nonlinear optical susceptibility tensors are studied separately.

Accepted 26 January 2019

Experimentally obtained and computer-simulated X-ray asymmetric eight-beam pinhole topographs for a silicon crystal

Experimentally obtained eight-beam pinhole topographs for a silicon crystal were compared with computer simulations based on the n-beam Takagi–Taupin equation and Ewald–Laue theory.

Accepted 24 January 2019

On two special classes of parallelohedra in E6

The structures of quasicrystals can be considered as sections of lattices of translations in higher dimensions, which has greatly stimulated the investigation of lattices in arbitrary dimensions. The structure of the cone of positive definite quadratic forms in Ed×d is investigated for d = 6. A partition of the cone in Φ and Σ domains is performed and its local symmetries are determined.

Accepted 14 January 2019

The chromatic symmetry of twins and allotwins

The chromatic symmetry of twins is extended to the case of allotwins through a groupoid analysis.

Accepted 13 January 2019

The polytopes of the H3 group with 60 vertices and their orbit decompositions

The article provides a description of polytopes with 60 vertices generated by the finite reflection group H3. Moreover, a decomposition of their vertices into orbits of lower-symmetry groups is provided.

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