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 13 June 2018

Fast Analytical Evaluation of Intermolecular Electrostatic Interaction Energies Using the Pseudoatom Representation of the Electron Density

Abstract The Exact Potential and Multipole Moment Method for evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of electron densities is significantly improved in terms of both speed and accuracy by integrating the Exact Potential using a fully analytical technique.

Accepted 1 June 2018

Quantum Field Theory and Condensed Matter. An Introduction


Accepted 20 May 2018

Structure evolution of hcp/ccp metal oxide interfaces in solid-state reactions

The atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages are revealed by scanning transmission electron microscopy. Partial dislocations in the hcp/ccp oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.

Accepted 17 May 2018

A group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites

A symmetry-motivated approach for designing perovskites with ferroic and magnetoelectric couplings is proposed. The results highlight which kinds of magnetic orderings and structural distortions need to coexist within the same structure to produce the desired couplings.

Accepted 17 May 2018

Reply to comments on a new theory of X-ray diffraction

The experimental evidence and explanation of the new theory in the context of a modified Ewald sphere construction.

Accepted 2 May 2018

Primitive substitution tilings with rotational symmetries

This work introduces the idea of symmetry order, which describes the rotational symmetry types of tilings in the hull of a given substitution. It also presents two substitutions giving rise to six- and sevenfold rotation-invariant tilings.

Accepted 30 April 2018

Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films

Crystal structure solutions from fibre-textured crystals within thin films are frequently achieved by grazing-incidence X-ray diffraction experiments. In the present work, analytical mathematical expressions are derived for the indexing of experimental diffraction patterns.

Accepted 20 April 2018

A Markov theoretic description of stacking-disordered aperiodic crystals including ice and opaline silica


Accepted 9 April 2018

X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework

Molecular orbitals of an organic compound were successfully obtained by X-ray molecular orbital analysis. The quantum mechanical and crystallographic framework of the method is described.

Accepted 4 April 2018

Plesiotwins versus diperiodic twins

The reticular conditions for the occurrence of plesiotwins and diperiodic twins are systematically analysed.

Accepted 7 March 2018

Comments on `A new theory for X-ray diffraction'



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