In the past decade, the self-healing elastomers based on multiple hydrogen bonding have
attracted ample attention due to their rich chemical structures, adjustable mechanical …

Hydrogen bonds are a complex interplay between different energy components, and their
nature is still subject of an ongoing debate. In this minireview, we therefore provide an …

Understanding chemical reactivity through the use of state-of-the-art computational
techniques enables chemists to both predict reactivity and rationally design novel reactions …

Noncovalent interactions are of utmost importance. However, their accurate treatment is still
difficult. This is partially induced by the coexistence of many types of interactions and …

Hydrogen bonding principles are at the core of supramolecular design. This overview
features a discussion relating molecular structure to hydrogen bond strengths, highlighting …

Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity,
the energy components of the energy decomposition analysis (EDA), ie electrostatic …

The design of molecular optoelectronic materials based on fabricating polymorphs and/or co-
crystals has received much recent attention in the fields of luminescence, sensors, nonlinear …

The amino groups of thio‐and selenoamides can act as stronger hydrogen‐bond donors
than of carboxamides, despite the lower electronegativity of S and Se. This phenomenon …

The symmetry‐decomposed Voronoi deformation density (VDD) charge analysis is an
insightful and robust computational tool to aid the understanding of chemical bonding …

Light‐emitting organic small molecules require high internal and external quantum
efficiencies with excellent radiative characteristics for their potential application in next …