By rephrasing the incipit of one of the most influential books: a spectre is haunting science,
the spectre of quantum crystallography. This name is ever more frequent in the scientific …

Rational material design requires a deep understanding about the relationship between the
structure and properties of materials, which are both intimately related to their chemical …

Quantum crystallography is an emerging research field of science that has its origin in the
early days of quantum physics and modern crystallography when it was almost immediately …

X-ray diffraction experiments contain much more information than the information usually
exploited for structure determination. In quantum crystallography, quantum mechanical …

The covalent nature of the low‐barrier N− H− N hydrogen bonds in the negative thermal
expansion material H3 [Co (CN) 6] has been established by using a combination of X‐ray …

Synchrotron powder X-ray diffraction (PXRD) is a well established technique for
investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray …

Powder X-ray diffraction has some inherent advantages over traditional single-crystal X-ray
diffraction in accurately determining electron densities and structural parameters due to the …

Electron density determination based on structure factors obtained through powder X-ray
diffraction has so far been limited to high-symmetry inorganic solids. This limit is challenged …

The effect of pressure on physical, chemical and biological processes has been known for a
long time. Pressure is an important thermodynamic parameter. In nature it can be varied …

Similar to classical asphericity shifts, aspherical deformations of the electron density in the
atomic core region can result in core asphericity shifts in refinements using a Hansen …