Studies of the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …

Using density functional theory, we performed a theoretical comparative study of oxygen
adsorption on neutral and anionic Ag n and Au n clusters in a large size range of n= 2–25 …

The study of bimetallic nanoalloy clusters is of immense importance due to their diverse
applications in the field of science and engineering. A deep theoretical insight is required to …

An all-electron scalar relativistic calculation on AunAg (n= 1–12) clusters has been
performed by using density functional theory with the generalized gradient approximation at …

The planar to three dimensional transition of Au13− nAgn clusters is investigated. To do so
the low lying energy configurations for all possible concentrations (n values) are evaluated …

A computational methodology, founded on chemical concepts, is presented for interpreting
the role of nuclear motion in the electron transport through single‐molecule junctions (SMJ) …

The geometries, relative stabilities, electronic and magnetic properties of small Rh n (n= 2–
12) clusters were systematically investigated by using density functional theory (DFT) at …

The plasmonic coupling between the interacting noble metal nanoparticles plays an
important role to influence the optical properties of arrays. In this work, we have extended …

Density functional calculations using Wu and Cohen generalized gradient approximation
functional are performed to investigate the structural properties and relative stability of silver …

We present a systematic study of the structures and the electronic and magnetic properties
of 13-atom Ag–Au nanoalloys, using spin-polarized ab initio calculations based on density …