The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Approximate wavefunctions can be improved by constraining them to reproduce
observations derived from diffraction and scattering experiments. Conversely, charge …

Powder X-ray diffraction techniques largely benefit from the superior beam quality provided
by high-brilliance synchrotron light sources in terms of photon flux and angular resolution …

The modern synthesis of superhard and, especially, ultrahard phases is a fascinating area of
research that could lead to the design of new, industrially important materials …

Ultrafast changes of charge density distribution in diamond after irradiation with an intense x-
ray pulse (photon energy, 7.8 keV; pulse duration, 6 fs; intensity, 3× 10 19 W/cm 2) have …

Understanding nanodiamond structures is of great scientific and practical interest. It has
been a long-standing challenge to unravel the complexity underlying nanodiamond …

In this work, the quality of the electron density in crystals reconstructed by the multipolar
model (MM) and by X‐ray wavefunction refinement (XWR) is tested on a set of high …

This study investigates the possibility of detecting relativistic effects and electron correlation
in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury …

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 …

From crystal chemistry rationale and geometry optimization onto ground state structures with
DFT-based computations, a novel ultra-hard body-centered tetragonal C 4 (tet-C 4) is …