Hypoxia a hallmark of solid tumors makes hypoxic cells radioresistant. On the other
hand, DNA, the main target of anticancer therapy, is not sensitive to the near UV photons …

Incorporated into genomic DNA, 5-substituted uracils could be employed in human cancer
radiotherapy if they could be sensitized to dissociate upon reaction with hydrated electrons …

We used a combined quantum mechanical/mechanical molecular (QM/MM) method to
investigate ionization and electron attachment for nucleobases in water. We first explored …

In this work, a set of new potential radiation sensitizers (4-substituted Z-bases: 4XZ, X= F, Cl,
Br, and I) are designed based on the artificial 6-amino-5-nitro-3-(1′-β-D-2 …

The enthalpy of hydrogenation of uracil was derived from the experimental enthalpies of
formation, in the gaseous phase, of uracil and 5, 6-dihydrouracil, in order to analyze its …

Monohydrated uracil (UW) complexes are stabilized by both O⋯ HO and NH⋯ O hydrogen
bonds (H-bonds), simultaneously participating in forming three stable cyclic structures. The …

Stepwise hydration of uracil has been theoretically revisited using different methods ranging
from classical force fields to quantum chemical approaches. Hydration initially begins within …

In this study, the one-electron reduction behavior of tetrachloro-o-benzoquinone (o-TCBQ)
has been systematically investigated at the B3LYP/6-311++ G** level of theory in …

Consequences of one-electron oxidation and one-electron reduction were studied for
imidazole (I) in the gas phase and in water (apolar and polar environment, respectively) …

Detailed mechanisms for the formation of hydroxyl or alkoxyl radicals in the reactions
between tetrachloro‐p‐benzoquinone (TCBQ) and organic hydroperoxides are crucial for …