Trying to answer the question posed in the title, we have carried out a detailed theoretical
investigation of the biologically important mechanism of the tautomerization of the A· T …

A stochastic search of the potential energy surface for the formic acid dimers results in 21
well-defined minima. A number of structures are reported here for the first time, others have …

Within the framework defined by the reaction force analysis, the reaction electronic flux, a
new descriptor proposed to characterize the electronic activity that takes place during a …

The mechanism for the nucleophilic addition step of the Michael reaction between
methanethiol as a model Michael donor and several α‐substituted methyl acrylates (X= F …

The monofunctional primary complexes cis-[PtCl (NH3) 2 (L)]+, formed by the reaction of
cisplatin, a major chemotherapeutic agent, with four nucleobases L, ie, uracil (U), 2 …

The critical and vanishing points of the reaction force F (ξ)=− dV (ξ)/dξ yield five important
coordinates (ξ R, ξ R*⁠, ξ TS, ξ P*⁠, ξ P) along the intrinsic reaction coordinate (IRC) for a …

The biologically important tautomerization of the Hyp· Cyt, Hyp*· Thy and Hyp· Hyp base
pairs to the Hyp*· Cyt*, Hyp· Thy* and Hyp*· Hyp* base pairs, respectively, by the double …

In this work, we present a theoretical study of the mechanism of double proton transfer in
formamide, formamide–thioformamide and thioformamide dimers. The reaction mechanisms …

The reaction of hydroxyl radical (• OH) with the nucleic acid base analogue 2-thiouracil (1)
has been studied by pulse radiolysis experiments and DFT. The generic intermediate …

The singlet and triplet excited state as well as the influence of an iodine on the steady-
spectra of 10-hydroxybenzo [h] quinoline (HBQ) and 7, 9-diiodo-10-hydroxybenzo [h] …