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 …

We present a collection of covalent radii for the elements H, B, C, N, O, F, Si, P, S, Cl, Ge, As,
Se, Br, derived from the recently introduced systematic non-empirical dataset of the covalent …

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 …

A modification of the principal component regression model is proposed for obtaining a fixed
set of atomic charges (referred to as dipole-derived charges) optimized for reproducing the …

Effective charges for the atoms of canonical 2-deoxyribonucleotides (the molecules of 5-
deoxycytidylic, 5-thymidylic, 5-deoxyadenylic, and 5-deoxyguanylic acids) averaged over all …

Recent studies on escherichia coli bacteria cultivation, in which DNa thymine was replaced
with 5-chlorouracil have refreshed the problem of understanding the changes to physical …