First, different approaches to detect hydrogen bonds and to evaluate their energies are
introduced newly or are extended. Supermolecular interaction energies of 256 dimers, each …

The energies of the O− H∙∙∙ O= C intramolecular hydrogen bonds were compared
quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a …

An enzymeless glucose biosensor based on polypyrrole nanofibers-supporting Au
nanoparticles (Au/PPyNFs) was investigated in this study. The Au/PPyNFs heterogeneous …

[3, 3]-Sigmatropic rearrangement of isoprenyl azides has been extensively investigated in
an experimental and theoretical level. Prenylazides with different chain lengths and phenyl …

In this paper, we reported the results obtained by charge density analysis of the network of
non‐covalent interactions (NCI) established in the binding pocket of a receptor, in relevant …

In order to investigate ring-size effects on the stability and spectral shifts of hydrogen bonded
cyclic ethers complexes, the strength of hydrogen bonds in gas phase complexes formed …

In this work, mono-and di-hydrated complexes of the formamide were studied. The
calculations were performed at the MP2/6-311++ G (d, p) level of approximation. The atoms …

Analyses of the atomic quadrupole moment and Laplacian distribution of the charge density
were employed in the description of the strength of halogen bonds between ammonia as …

Context Hydrogen bonds critically influence the structure and properties of both organic
molecules and biomolecules, as well as supramolecular assemblies. For this reason, the …

The structures and binding energies of complexes between substituted carbonyl bases and
water are the B3LYP/6‐311++ G (d, p) computational level. The calculations also include the …