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 27 March 2018

A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements

A numerical method for generating shape functions of non-spherical nanoparticles for use in small-box refinements of pair distribution function data is presented and implemented on several sets of simulated and experimental data. With this approach, physically relevant size parameters for simple and complex nanoparticle shapes can be refined from the data.

Accepted 21 March 2018

Spatio-temporal symmetry – crystallographic point groups with time translations and time inversion

Spatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.

Accepted 13 March 2018

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.

Accepted 7 March 2018

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


Accepted 23 February 2018

Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers

This article reports a systematic overview of the effects of common aberrations in time-of-flight neutron powder diffraction data on real-space pair distribution functions, as well as methods and best practices to mitigate these effects.

Accepted 23 February 2018

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.

Accepted 22 February 2018

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



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