Energy decomposition analysis (EDA) methods bridge the gap between electronic structure
calculations and conceptual interpretations of molecular interactions. The recently …

Membrane decorated with biocides is an effective way to suppress biofilm growth. However,
their immediate biocidal effect usually suffers from a significant decline due to the …

A large amount of scientific works have contributed through the years to rigorously reflect the
different forces leading to the formation of hydrogen bonds, the electrostatic and polarization …

The fundamental underpinnings of noncovalent bonds are presented, focusing on the σ-hole
interactions that are closely related to the H-bond. Different means of assessing their …

To explore the binding energy profiles and elucidate the bonding nature in counter-intuitive
anion⋯ anion coinage bonds (CiBs), thirty-one complexes were constructed, and the inter …

High‐level ab initio calculations show that the MCl3− anions comprising Group 2B M atoms
Zn, Cd, and Hg form a stable complex with the CN− anion, despite the like charge of the two …

The possibility that MX3− anions can interact with one another is assessed via ab initio
calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions …

It is usually expected that formation of a halogen bond (XB) requires that a region of positive
electrostatic potential associated with a σ or π-hole on the Lewis acid will interact with the …

Organic porous crystals from small and non-cyclic organic molecules can be constructed by
various weak intermolecular interactions. Owing to their precise stacking types …

The ability of a TrCl4− anion (Tr= Al, Ga, In, Tl) to engage in a triel bond with both a neutral
NH3 and CN− anion is assessed by ab initio quantum calculations in both the gas phase …