Cationic surfactants, increases the number of surface active electron transfer (ET) sites on
the carbon paste electrode (CPE) surface. In general, a combination of frontier molecular …

LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …

The second-order response of the electron density with respect to changes in electron
number, known as the dual descriptor, has been established as a key reactivity indicator for …

Alanine (AL) has been used as a electrode modifier to alter the carbon paste interface for
sensing applications. Unfortunately, still, electron transfer (ET) properties of AL modified …

In this work an alternative to the analysis of the Fukui function will be presented and
compared with the traditional condensed function. The topological analysis allows us to …

In this work, both electrochemical experiments and quantum chemical simulations were
performed to explore an important topic namely the cetyl pyridinium bromide (CPB) modified …

Amino acid-modified carbon interfaces have huge applications in developing
electrochemical sensing applications. Earlier reports suggested that the amine group of …

Frontier molecular orbital and analytical Fukui functions were used to theoretically study
cationic surfactant cetyltrimethylammonium bromide (CTAB), predicting its capability for …

In the present work, we have used the analytical Fukui and cyclic voltammetry (CV) to
understand the electron transfer (ET) nature of ferrocene (FC) on the FC modified carbon …

Many useful concepts developed within density functional theory provide much insight for
the understanding and prediction of chemical reactivity, one of the main aims in the field of …