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

In this review article, we report on the recent progresses in the field of quantum
crystallography that has witnessed a massive increase of production coupled with a …

Crystallography and quantum mechanics have always been tightly connected because
reliable quantum mechanical models are needed to determine crystal structures. Due to this …

Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that
employs aspherical atomic scattering factors obtained from stockholder partitioning of a …

The fast and reliable determination of wave functions and electron densities of
macromolecules has been one of the goals of theoretical chemistry for a long time, and in …

In X-ray constrained wavefunction (XCW) fitting, external information, such as electron
correlation and polarization, is included into a single-determinantal isolated-molecule …

The possibility to determine electron-density distribution in crystals has been an enormous
breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron …

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 …

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 …

The X-ray constrained wavefunction (XCW) procedure for obtaining an experimentally
reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center …