Green corrosion inhibitors are of recent interest because of their cost-effectiveness,
biodegradability, and eco-friendly characteristics. Plant extracts have been recognized as …

An alternative response function, based on the dual descriptor in terms of Koopmans'
approximation, is hereby proposed for the description of chemical reactivity in systems with …

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 …

Ionic liquids (ILs) are principally investigated for their utilization and applications in
electrochemistry and their prospective approach to corrosion prevention has attracted a lot …

Amino acid-modified carbon interfaces have huge applications in develo**
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 …

The M06 family of density functionals has been assessed for the calculation of the molecular
structure and properties of the Rhodamine B molecule. The chemical reactivity descriptors …

Liquid crystals are primarily known for their application in electro-optical devices and their
application potential in preventing corrosion has rarely been explored. This report elucidates …

New materials and new phenomena which can be used for information processing always
inspire great enthusiasm. On the other hand, silicon is still the main workhorse of modern …

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 …