DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

Corrosion remains a critical global concern with substantial financial and infrastructural
implications. Herein, an in-depth computational exploration of four hydroxycinnamic acids …

Do** magnetite surfaces with transition-metal atoms is a promising strategy to improve the
catalytic performance toward the oxygen evolution reaction (OER), which governs the …

The shift from traditional chemical corrosion inhibitors to green alternatives, focusing on
plant extracts (GCIs), addresses environmental concerns in line with sustainable …

Clusters, an aggregation of several to thousands of atoms, molecules, or ions, are the
building blocks of novel functional materials by atomic manufacturing and exhibit excellent …

Investigating environmentally benign corrosion inhibitors is crucial for addressing the
widespread issue of material deterioration. This research conducts a detailed computational …

The development of corrosion inhibitors with outstanding performance is a never-ending
and complex process engaged in by researchers, engineers and practitioners. The …

The corrosion of materials remains a critical challenge with significant economic and
infrastructural impacts. A comprehensive understanding of adsorption characteristics of …

Density functional tight binding (DFTB) is an approximate density functional based quantum
chemical simulation method with low computational cost. In order to increase its accuracy …

In recent times, the utilization of ionic liquids (ILs) in mitigating corrosion has been a subject
of interest, but the detailed examination of their coordination with iron remains an …