Dynamic quantum crystallography – is it possible to obtain accurate thermodynamic properties from X-ray data?
Anisotropic displacement parameters usually do not attract attention and are treated as a dustbin for all experimental errors (there are only few remarkable exceptions). However, when data quality is good enough and we enrich the analysis of thermal motion in crystals with information from periodic DFT calculations
Read MoreOn the difference between neutrons and X-rays ADPs: experiences and observations
Although the theory behind single-crystal diffraction is exactly the same independently of using neutrons or x-rays, the two probes are sensitive to very different constituents of the same crystal: nuclei and electron clouds respectively
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