Conveners
Theory
- Igor Baburin
Description
Theory and Education
The automatic identification of these Debye–Scherrer rings after data processing and merging is difficult, hence we explore two automatic approaches: statistical testing and machine learning. Combining the strengths of both methods, the new assessment shows quantitatively, at the potential ice ring ranges, how severe the intensity observations are affected by the presence of ice rings.
DISEMM is a software tool to analyse neutron or X-ray diffraction data collected under mechanical load combining the determination of single-crystal elastic constants and the methods of elasto-plastic self-consistent modelling in one package. The software is available for download from https://github.com/Gipfelgrab/DISEMM
We use various computational methods (DFT, molecular docking, interaction analysis) to characterize and quantify the host-guest interactions in metal-organic and covalent organic frameworks. We will show results for several different application cases and discuss their relation to experimental findings.
The crystal structure of the elemental boron polymorph $\beta$-rhomohedral boron has been investigated by means of high-resolution X-ray diffraction using synchrotron radiation and samples of high purity. We will discuss the peculiar chemical bonding in this complex boron polymorph based on a multipolar refinement and the resulting electron density.
The aim of this contribution is to present briefly the new Teaching Edition of International Tables for Crystallography (ITC) that provides an introduction to the symmetry information found in Volume A, Volume A1 and Volume E of ITC, to magnetic space groups and to the Symmetry Database that forms part of Online Edition of ITC.
