Highlight
Computational insights on dynamic disorder in molecular crystals – from electron structure over phonons to thermodynamics
This highlight article presents a mosaic assembling the achievements of computational modeling of the impact of dynamic disorder in molecular crystals on the performance of organic barocaloric, pharmaceutical or semiconductor materials.
Crystal structures of sandwich-type potassium cation complexes formed from benzo-15-crown-5-based ligand containing a chloromaleimide moiety
We developed a novel benzo-15-crown-5-ether (B15C5)-based organic ligand with an N-phenylchloromaleimide moiety. Two geometrically-different potassium-cation complexes with the B15C5/K+/B15C5 sandwich structures were successfully obtained.
Data-driven exploration of layered double hydroxide crystals exhibiting high fluoride ion adsorption properties and chemical stability
We constructed machine learning models and found new Ni–Al–Ga, Ni–Fe–Y, and Ni–Cr–Y LDHs with high F− adsorption capacities (15–17 mg g−1 at 1 mM F−, Kd > 4600–8300 mL g−1) and chemical stability.
The benefit of coupling droplet microfluidics and multiphoton optical microscopy to study the crystallization of polymorphic substances: a case study with ortho-aminobenzoic acid
A new crystallization platform coupling droplet-based microfluidics with two photon and second harmonic generation microscopy is presented. It is used to monitor concomitant polymorphism of orthoaminobenzoic acid crystals.
Paper
Exploitation of pseudo-symmetry in the Cambridge Structural Database for molecular ferroelectric discovery
FERROSCOPE software has examined pseudo-symmetry in every CSD entry, helping identify new molecular ferroelectrics and identify incorrect space-group assignments.
Terahertz fingerprint spectrum and weak interaction analysis of nicotinamide–sorbic acid cocrystal
By integrating terahertz time-domain spectroscopy experiments with solid-state density functional theory analysis, a novel analytical approach is provided for understanding the influence of weak intermolecular interactions on material properties.
About this collection
This collection represents the top 10% of research published in CrystEngComm each quarter. Featured articles are marked as HOT by the handling editor or as recommended by referees. Congratulations to all the authors whose articles are featured.