Lead (Pb) free metal halide perovskites by atomistic design are of strong interest to
photovoltaics and optoelectronics industries because of the pressing need to resolve Pb …

mercaptobenzothiazole (MBT) is known as an efficient corrosion inhibitor for copper. In the
present work, we performed quantum chemical DFT calculations of the interaction of MBT on …

In many applications, metallic copper can be covered by an ultrathin native or a passive
oxide film depending on the redox conditions of the interface formed with the environment …

Free energy calculation of small molecules or ion species in aqueous solvent is one of the
most important problems in electrochemistry study. Although there are many previous …

DFT calculations bringing atomic scale insight into the corrosion inhibition properties of 2-
mercaptobenzothiazole on copper are reported. Energetic and electronic analysis show that …

Pairwise van der Waals (vdW) corrections have been routinely added to density functional
theory (DFT) adsorption studies of inorganic or organic molecules on solid surfaces …

Inhibition of the initiation of intergranular corrosion was modeled at the atomic scale for 2-
mercaptobenzothiazole (MBT) adsorbed on a (110)-oriented copper bi-crystal exposing an …

We describe and analyze in detail the shapes of Fe islands encapsulated under the top
graphene layers in graphite. Shapes are interrogated using scanning tunneling microscopy …

In this study, we investigate the effectiveness of murexide for surface modification of Fe 3 O 4
nanoparticles to enhance the performance of multiwalled carbon nanotube-Fe 3 O 4 …

A key factor for effective inhibition by organic molecules of the initiation of localized
corrosion by pitting is their ability to form a protective organic film in locally de-passivated …