forthcoming articles

Experimental and theoretical charge density analysis of a cocrystal between nicotinic acid and pyrogallol provides insight into the mechanism of nucleation and growth of the cocrystal.

A theoretical investigation of structural and electronic properties of TiO_1–xS_x (x = 0, 0.25, 0.50, 0.75 and 1) solid solutions is presented. Calculations are performed at the ab initio level using density functional theory and the Crystal17 software.

X-ray restrained extremely localized molecular orbitals (XR-ELMOs) were used in QM/ELMO calculations of excited states to describe the environment of a chromophore. It is demonstrated that the XR-ELMOs can be profitably used for this purpose, also confirming the capability of the X-ray restrained wavefunction approach in capturing environmental effects on the electron density.

The influence of refinement strategies on X-ray wavefunction refinement is analysed. While the Hirshfeld atom refinement always reaches the same results, X-ray constrained wavefunction fitting is extremely sensitive to crystallographic data manipulation as a consequence of the variability of the experimental uncertainties for different resolution intervals.

This article describes the joint refinement program MOLLYNX dedicated to spin-resolved electron density distribution. Multipole and atomic orbital models are described and applications for organic and inorganic magnetic materials are discussed.

Magnetic structures in R₂Ni_1.78In (R = Ho, Er and Tm) are determined from powder neutron diffraction data with the support of symmetry analysis. The results of DC magnetometric measurements for Tm₂Ni_1.78In are also reported.

A novel strategy is provided for the preparation of polyethylene oxide (PEO) single crystals, combining liquid casting technology and the self-seeding method. The resulting PEO single crystals exhibit an ordered single-crystal structure.

Regular cross sections of zincblende- and diamond-structured nanowires (NWires) are described, and number series are presented for NWire atoms, for the bonds between these and for the NWire interface bonds for a slab of unit-cell length along the NWire axis, as well as the characteristic lengths and areas of the NWire cross sections. The ratios of internal bonds per NWire atom, of internal to interface bonds and of interface bonds per NWire atom present fundamental tools to interpret any spectroscopic data which depend on the diameter and cross-sectional shape of NWires.

M₂(OH)₂(bpdc) (bpdc = bi­phenyl di­carboxyl­ate, C₁₄H₈O₄) is an uncompensated antiferromagnet crystallizing in space group P1, whereas the isoreticular Mn₂(OH)₂(bdc) (bdc = benzene di­carboxyl­ate, C₈H₄O₄) crystallizing in C2/m is a compensated antiferromagnet.

A new guanine salt hydrate, K⁺·C₅H₄N₅O⁻·H₂O, was characterized by single-crystal X-ray diffraction in the temperature range 100 K–300 K.

Single-crystal neutron and X-ray diffraction data for the orthorhombic and monoclinic polymorphs of the amino acid L-histi­dine have been collected at 5, 105 and 295 K. The neutron structural models are com­pared with those refined with the new Hirshfeld atom refinement method implemented in NoSpherA2.