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 …

The non-empirical dataset of the covalent bond lengths is created via the automated
procedure combining geometries of 26050 small closed-shell molecules optimized by one of …

It is shown analytically that the Chemist's Localized Property-optimized Orbitals (CLPOs),
which are the localized orbitals obtainable from the results of ab initio calculations by the …

Non‐covalent complexes of methylated nitrogenous DNA base guanine (m9Gua) with 1 to 6
molecules of anticancer drug ThioTEPA (1, 1′, 1′′‐phosphorothioyltriaziridine) have …

Relaxed force constants (RFC) and vibrational root-mean-square (VRMS) deviations are
used for comparative characterization of mechanical properties of canonical 2 …

It is demonstrated that the effective atomic radii suitable for identification of covalent bonding
can be revealed from the parameters of machine-learning classifier trained to distinguish …

The structure of a complex spontaneously formed by the molecule of anticancer drug
doxorubicin hydrochloride (DOX) and sodium oleate (OLA) bilayer via non-covalent …

Using modern methods of molecular docking, quantum chemistry and quantum theory of
atoms in molecules the interaction of anticancer drug ThioTEPA with isolated nucleotide …

Oxidative damage is one of the most frequent types of DNA damage resulting from
biologically generated oxygen or nitrogen reactive species. Hydroxyl radicals, one electron …

For more than twenty years, the endohedral fullerene cavity is attracting a permanent
attention of experimenters and theorists, computational chemists and physicists, who apply …