This review reports on the application of charge density analysis in the field of crystal
engineering, which is one of the most growing and productive areas of the entire field of …

Rational material design requires a deep understanding about the relationship between the
structure and properties of materials, which are both intimately related to their chemical …

Two isostructural highly porous metal–organic frameworks, the well-known {Cu3 (BTC) 2} n
(BTC= 1, 3, 5-benzenetricarboxylate), often appointed with the name HKUST-1, and {Zn3 …

The solid-state synthesis of single-crystalline organic polymers, having functional properties,
remains an attractive and developing research area in polymer chemistry and materials …

Perfluoroalkanes are considered generally to have weak inter-and intramolecular forces
compared to alkanes, explaining their relatively low boiling points, low surface tensions, and …

Semiempirical quantum chemistry has recently seen a renaissance with applications in high-
throughput virtual screening and machine learning. The simplest semiempirical model still in …

A new class of attractive intermolecular interaction between azide and ethynyl structural
entities in a wide range of molecular crystals is reported. This interaction was systematically …

The good halogen bond donor N-bromosaccharin (NBrSac) has been cocrystallized with
four para-substituted pyridines (Py X) as good halogen bond acceptors of different strengths …

Understanding electrostatics and electric properties of macromolecules is crucial in
uncovering the intricacies of their behavior and functionality. The precise knowledge of …

In quest of a controllable intramolecular electron transfer (ET) across a bridge, we study the
cation-radical form of the parent 1, 4-diallyl-butane (I) and its derivatives (II)−(VI). In these …