As X-ray scattering by electrons is much stronger than that of the nuclei, intensities of
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …

The Quantum Theory of Atoms in Molecules, due to Bader, is applied to periodic systems.
Results for molecular and crystalline urea are presented. Changes in both bond critical …

This book deals with the electron density distribution in molecules and solids as obtained
experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved …

The comparison of theory and experiment remains a cornerstone of scientific inquiry.
Various levels of such comparison applicable to charge-density analysis are discussed …

An experimental wavefunction is one that has an assumed form and that is also fitted to
experimental measurements according to some well defined procedure. In this paper, the …

Invarioms are aspherical atomic scattering factors that enable structure refinement of more
accurate and more precise geometries than refinements with the conventional independent …

We describe a procedure to extract a single determinant wave function from x-ray charge
density structure factors. The orbitals obtained can be seen as Hartree-Fock orbitals …

The atoms in molecules (AIM) theory may be used to derive atomic charges, atomic volumes
and molecular dipole moments from the charge density. The theory is applied to theoretical …

Structure factors based on periodic density-functional (DFT) calculations on 25 molecular
crystals have been used to evaluate trends in refined values of the κ and κ′ expansion …

A high-resolution, low-temperature X-ray diffraction data set on dl-histidine, collected with a
CCD detector, is used in the analysis of molecular bonding and intermolecular interactions …