The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …

Exploration of the complex modulatory role of water in ligand–target binding is a current
challenge of drug design. This review reports on recent advances of prediction of water …

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 …

Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-
temperature superconductors. Our recently published study of five crystal structures of …

The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …

When calculating derivatives of structure factors, there is one particular term (the derivatives
of the atomic form factors) that will always be zero in the case of tabulated spherical atomic …

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

Hirshfeld atom refinement is one of the most successful methods for the accurate
determination of structural parameters for hydrogen atoms from X-ray diffraction data. This …

Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous
publications, has been shown to give H-atom bond lengths in close agreement with neutron …

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 …