A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

Conspectus Radiation damage to DNA is usually considered in terms of UVA and UVB
radiation. These ultraviolet rays, which are part of the solar spectrum, can indeed cause …

The SMD implicit solvation model augmented with one and four explicit water molecules
was used to calculate p K a's and redox potentials of N-methyl-substituted nucleic acid …

Redox potentials for the DNA nucleobases and nucleosides, various relevant nucleoside
analogues, Watson− Crick base pairs, and seven organic dyes are presented based on …

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation
methods have been used to compute vertical and adiabatic ionization potentials of the five …

Vertical ionization energies of the nucleosides cytidine and deoxythymidine in water, the
lowest ones amounting in both cases to 8.3 eV, are obtained from photoelectron …

This work reports ESR studies that identify the favored site of deprotonation of the guanine
cation radical (G•+) in an aqueous medium at 77 K. Using ESR and UV− visible …

The effect of hydration on the vertical ionization energy (VIE) of thymine was characterized
using equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective …

In this study, we have investigated 12 tautomers of the DNA base adenine at the BP86/TZ2P
and BP86/QZ4P levels of density functional theory. The vertical and adiabatic ionization …

The aqueous phase of DNA, which is more realistic phase due to the presence of H-bonds is
studied in this work for various molecular processes upon electron impact. We report …