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 …

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 …

Quantum crystallography is an emerging research field of science that has its origin in the
early days of quantum physics and modern crystallography when it was almost immediately …

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 …

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

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

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 …

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 …

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

The structural studies on two bromo-substituted derivatives of 2-deoxy-D-glucose (2-DG),
namely 2-deoxy-2-bromo-D-glucose (2-BG) and 2-deoxy-2-bromo-D-mannose (2-BM) are …