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

We considered it timely to test the applicability of transferable multipole pseudo-atoms for
restoring inner-crystal electronic force density fields. The procedure was carried out on the …

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 …

X-ray diffraction is the main source of three-dimensional structural information. In total, more
than 1.5 million crystal structures have been refined and deposited in structural databanks …

A revolution in resolution is occurring now in electron microscopy arising from the
development of methods for imaging single particles at cryogenic temperatures and …