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

Cooperative effects cause extra stabilization of hydrogen-bonded supramolecular systems.
In this work we have designed hydrogen-bonded rosettes derived from a guanine–cytosine …

Thioamides are naturally occurring isosteres of amide bonds in which the chalcogen atom of
the carbonyl is changed from oxygen to sulfur. This substitution gives rise to altered …

The hydrogen-bond donor strength of ureas, widely used in hydrogen-bond donor catalysis,
molecular recognition, and self-assembly, can be enhanced by increasing the size of the …

Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant
interaction energy changes (up to 6.5 kcal mol− 1). Our quantum-chemical analyses reveal …

Opposite to what one might expect, we find that the C= X group can become effectively
more, not less, electronegative when the Pauling electronegativity of atom X decreases …

Exchanging oxygen in the functional group C= O (ie, carbonyl) for the less electronegative
Group 16 elements, sulfur or selenium, unexpectedly enhances the electronegativity of the …

Understanding noncovalent interactions involving heteroaromatic compounds is crucial due
to their significance in biological and chemical systems. We explore the noncovalent …

Manganese ions in the oxidation states+ III and+ IV are constituents of one of the most
important enzymes of Earth's biosphere, the photosystem II (PSI), which catalyzes the …