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 …

A fast and accurate operational model of electron density is crucial in many scientific
disciplines including crystallography, molecular biology, pharmaceutical, and structural …

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 …

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 …

Dynamical refinement is a well established method for refining crystal structures against 3D
electron diffraction (ED) data and its benefits have been discussed in the literature …

Aspherical atom refinement is the key to achieving accurate structure models, displacement
parameters, hydrogen-bond lengths and analysis of weak interactions, amongst other …

Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate
structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also …

In the simplest approach and at low resolution, the electron density of an atom can be
approximated by a sphere. However, the resolutions currently achieved in X-ray …