Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

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 …

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 …

The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …

Conceptual density functional theory provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …

The convergent paired electrochemical degradation of 2, 4, 6-trinitrophenol (TNP) was
studied on a PbO 2 anode modified with zirconium dioxide nanoparticles (ZrO 2. NPs). The …

Chemical reactivity descriptors based on density functional theory are useful in analyzing
the toxicities and in identifying the reactive sites of the molecular systems. In the present …

Global reactivity and local selectivity profiles such as electronegativity, hardness,
polarizability, electrophilicity index, condensed Fukui function, and local electrophilic power …

Global reactivity profiles like electronegativity, hardness, polarizabilty, electrophilicity index
and local selectivity profiles like condensed Fukui function and regional electrophilic power …

Metoprolol (MET) belongs to a group of frequently used β1-blockers, which often occur in
waste waters. The objective of this work was to employ liquid chromatography (LC) and total …