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 …

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

Although benzene and borazine are isoelectronic and isostructural, they have very different
electronic structures, mainly due to the polar nature of the B–N bond. Herein, we present an …

Hirshfeld atom refinement (HAR) is a method which enables the user to obtain more
accurate positions of hydrogen atoms bonded to light chemical elements using X-ray data …

Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a
previously investigated organo-gold (I) compound are presented here. The impact of refining …

This is the first use of a wave-function-based crystallographic method to characterize
aurophilic interactions from X-ray diffraction data. Theoretical calculations previously …

Applications of 9-aminoacridine (9aa) and its derivatives span fields such as chemistry,
biology, and medicine, including anticancer and antimicrobial activities. Protonation of such …

An implementation of Slater-type spherical scattering factors for X-ray and electron
diffraction for elements in the range Z= 1–103 is presented within the software Olex2. Both …

This article is part of a collection of articles from the IUCr 2023 Congress in Melbourne,
Australia, and commemorates the 75th anniversary of the IUCr. The article is also included …

The core-valence electron separation in atomic electronic structures is a foundational
concept in chemistry, typically defining valence electrons as those participating in chemical …