The fundamental chemistry underlying the stability of nucleic acid associations determines
the molecular biology of genetic regulation and expression. This subject has many …

This review summarizes the results of recent ab initio molecular orbital calculations
performed on DNA constituents that attempt to further our understanding of the radiation …

The potential energy surface for the interaction of uracil with one water molecule is
investigated using ab initio techniques. The structures of four cyclic minima, as well as two …

Ab initio molecular orbital calculations have been performed at the 3-21G and 6-31+ G (d)//3-
21G levels in order to gain insight into the effects of hydration on electron affinities and …

SAPT: A Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of
Intermolecular Interaction Energies Page 1 SAPT: A Program for Many-Body Symmetry-Adapted …

Molecular structures of complexes of adenine with 12, 13, 14, and 16 water molecules were
calculated using the B3LYP/6-31G (d) method. The location of water molecules on one side …

The molecular geometry of complexes of uracil and thymine with 11 water molecules was
calculated using the density functional theory with the B3LYP functional. The standard 6 …

The present study uses density functional theory to investigate the effects of hydrogen
bonding on the (N1) acidity of uracil. Uracil and uracil anion complexes with water …

The present study uses density functional theory to investigate the effects of hydrogen
bonding on the acidity of C5-and C6-substituted uracil derivatives. The proton affinities and …

A comprehensive computational study of all stable monohydrates of the oxo-amino N9H
(Gua9), oxo-amino N7H (Gua7), and hydroxy-imino N9H (Gua9*) tautomers of guanine has …