journal menuforthcoming 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.
research papersUncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis
Crystal Palace is a new Windows program for parametric analysis of least-squares and atomic coordination with estimated standard uncertainties. It allows the easy analysis of how crystal structures change with temperature, pressure or composition.
research papersTopological coordination numbers and coordination reciprocity from electron-density distributions
An approach is presented to calculate topological coordination numbers (tCNs) obeying the principle of coordination reciprocity from solid angles subtended by the interatomic surfaces of electron density (QTAIM) atomic domains. The tCN approach characterizes a compound's coordination situation as a set of sub-coordination scenarios with associated weights, which is considered a suitable input for future AI applications on structure–property relationships.
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