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The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
See also Forthcoming articles in all IUCr journals.
research papersFeatures of atomic and real structures of superprotonic crystals of caesium hydrogen sulfate phosphates
The atomic and real structures of superprotonic crystals of caesium hydrogen sulfate phosphates have been investigated by neutron diffraction and atomic force microscopy methods. Accurate data on their hydrogen bonding and surface characteristics have been obtained.
research papersUltrasound-assisted synthesis of a Eu3+-functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and L-Cys
A novel dual-detection fluorescent sensing platform, Eu@nZCP, for highly selective sensing of mercury and L-cysteine in aqueous media is introduced. The platform is based on a new nanoscale ZnII coordination polymer (nZCP) synthesized using ultrasound irradiation and incorporates Eu3+ ions into its host lattice (Eu@nZCP). The analog single crystal was also prepared and using single-crystal X-ray diffraction, its structure determined as a 2D porous coordination polymer with a distinctive 63 network.
research papersAssessment of XDM-corrected density functionals for the energy ranking stage of the seventh CSP blind test
Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the [for the]seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.
research papersCrystal structure[s] of two novel[new?] high-pressure oxynitrides with composition SnGe4N4O4, from single-crystal electron diffraction
A novel ternary oxynitride SnGe4N4O4 has been synthesized under high-pressure high-temperature conditions in a large-volume press. Its crystal structure (P63mc) and the crystal structure of a 6R polytype (R3m) were determined by three-dimensional electron diffraction from submicrometer-sized crystals.
research papersresearch papersPolymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles
A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.
