Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

The halogen bond occurs when there is evidence of a net attractive interaction between an
electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic …

The updated concepts on the nature of π–π interactions and their use in various fields
ranging from crystal engineering to materials science to biochemistry are discussed. This is …

Supramolecular chemistry is “the chemistry of the intermolecular bond, covering the
structures and functions of the entities formed by association of two or more chemical …

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 …

Halogen bonding is a noncovalent interaction similar to hydrogen bonding, which is based
on electrophilic halogen substituents. Hydrogen‐bonding‐based organocatalysis is a well …

A covalently-bonded atom typically has a region of lower electronic density, a “σ-hole,” on
the side of the atom opposite to the bond, along its extension. There is frequently a positive …

In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

The σ-hole and π-hole are the regions with positive surface electrostatic potential on the
molecule entity; the former specifically refers to the positive region of a molecular entity …

Non‐covalent interactions play a crucial role in (supramolecular) chemistry and much of
biology. Supramolecular forces can indeed determine the structure and function of a host …