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

Electron crystallography has a storied history which rivals that of its more established X-ray-
enabled counterpart. Recent advances in data collection and analysis have sparked a …

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 …

The electronic charge density plays a central role in determining the behavior of matter at
the atomic scale, but its computational evaluation requires demanding electronic-structure …

Chemists continuously harvest the power of non-covalent interactions to control phenomena
in both the micro-and macroscopic worlds. From the quantum chemical perspective, the …

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from
single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made …

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

A new aspherical scattering factor formalism has been implemented in the crystallographic
least-squares refinement program SHELXL. The formalism relies on Gaussian functions and …

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

The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR)
with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) …