In the last century, molecular crystals functioned predominantly as a means for determining
the molecular structures via X-ray diffraction, albeit as the century came to a close the …

CrystalExplorer is a native cross-platform program supported on Windows, MacOS and
Linux with the primary function of visualization and investigation of molecular crystal …

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 application domain of accurate and efficient CE-B3LYP and CE-HF model energies for
intermolecular interactions in molecular crystals is extended by calibration against density …

This Tutorial Review, aimed at both the novice and the seasoned solid-state chemist,
provides a succinct overview of key findings that have, over the last half century, advanced …

Lithium and sodium (Na) mixed polyanion solid electrolytes for all-solid-state batteries
display some of the highest ionic conductivities reported to date. However, the effect of …

We present an approach to understanding crystal packing via 'energy frameworks', that
combines efficient calculation of accurate intermolecular interaction energies with a novel …

The current work describes the synthesis, characterization, and theoretical investigation of a
copper complex with a hydroxy functionalized Schiff base ligand. The complex [Cu (DHBEE) …

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

Energetic materials science is undergoing a global renaissance aiming to reach an ideal
combination between reliable synthetic strategies, high performance and acceptable …