Many chemical toxicants and/or their active metabolites are electrophiles that cause cell
injury by forming covalent bonds with nucleophilic targets on biological macromolecules …

The defining entity of a selenoprotein is the inclusion of at least one selenocysteine (Sec)
residue in its sequence. Sec, the 21st naturally occurring genetically encoded amino acid …

Polymeric materials, rich in carbon, hydrogen, and oxygen elements, present substantial fire
hazards to both human life and property due to their intrinsic flammability. Overcoming this …

Chemical reactivity properties such as regioselectivity, electrophilicity and nucleophilicity are
important chemical concepts, yet their understanding and quantification are still far from …

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory
or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent …

Radicals can be regarded as electrophilic/nucleophilic, depending on their tendency to
attack sites of relatively higher/lower electron density. In this paper, an electrophilicity scale …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

An empirical nucleophilicity index based on the gas-phase ionization potentials has been
recently shown to be useful categorizing and settling the nucleophilicity power of a series of …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …