Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

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

Numerous studies on nitro group properties are associated with its high electron-
withdrawing ability, by means of both resonance and inductive effect. The substituent effect …

Computed association energies and dissected nucleus-independent chemical shifts (NICS)
document the mutual enhancement (or reduction) of intermolecular interactions and the …

Heterocycles containing one or more amidine moieties {–NH–C (R) N–} such as adenine
and its building blocks, imidazole, 4-aminopyrimidine, and purine, are excellent examples of …

The geometry-based HOMA (Harmonic Oscillator Model of Aromaticity) descriptor, based on
the reference compounds of different delocalizations of n-and π-electrons, can be applied to …

For many years, non‐covalently bonded complexes of nucleobases have attracted
considerable interest. However, there is a lack of information about the nature of hydrogen …

The purine molecular structure consists of fused pyrimidine and imidazole rings. Purines are
main pieces that conform the structure of nucleic acids which rule the inheritance processes …

Stacking interactions play an important role in stabilizing DNA and RNA secondary structure.
To select a computational level to study the stacking interactions, both energy and geometric …

Abstract 3D shape and the resulting physicochemical properties of double‐helical DNA/RNA
structures are determined not only by individual nucleobases, but also by their additive …