This article is probably the first such comprehensive review of theoretical methods for
estimating the energy of intramolecular hydrogen bonds or other interactions that are …

The values of the downfield chemical shift of the bridge hydrogen atom were estimated for a
series of compounds containing an intramolecular hydrogen bond O–H⋯ O, O–H⋯ N, O–H⋯ …

Trying to answer the question posed in the title, we have carried out a detailed theoretical
investigation of the biologically important mechanism of the tautomerization of the A· T …

Physical properties of over 8000 intramolecular hydrogen bonds (iHBs), including 2901
ones of the types OH⋯ O, OH⋯ N, NH⋯ O and OH⋯ C, in 4244 conformers of the DNA …

This study aims to cast light on the physico-chemical nature and energetic of the non-
conventional CH··· O/N H-bonds in the biologically important natural nucleobase pairs using …

This paper is a logical continuation of the theoretical survey of the CH⋯ O/N specific contacts
in the nucleobase pairs using a wide arsenal of the modern methods, which was initiated in …

The aim of this work is to cast some light on the H-bonds in double-stranded DNA in its AI
and BI forms. For this purpose, we have performed the MP2 and DFT quantum chemical …

The molecular structures, relative stability order, and dipole moments of a complete family of
21 planar hypoxanthine (Hyp) prototropic molecular–zwitterionic tautomers including ylidic …

It was established for the first time by DFT and MP2 quantum-mechanical (QM) methods
either in vacuum, so in the continuum with a low dielectric constant (ε= 4), typical for …

Combining quantum-mechanical (QM) calculations with quantum theory of atoms in
molecules (QTAIM) and using the methodology of sweeps of the energetic, electron …