The stability of metal clusters is often associated with relatively low energy, highly symmetric
structure, electronic shell closure and chemical reaction inertness, which is tunable by …

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites
are comprehensively studied through quantum mechanical methods. Geometries of these …

A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …

Despite the great advances in synthesis and structural determination of atomically precise,
thiolate-protected metal nanoclusters, our understanding of the driving forces for their …

We present a parametrization of a self‐consistent charge density functional‐based tight‐
binding scheme (SCC‐DFTB) to describe gold‐organic hybrid systems by adding new Au‐X …

The structure sensitivity of gold-catalyzed CO oxidation is presented by analyzing in detail
the dependence of CO oxidation rate on particle size. Clusters with less than 14 gold atoms …

Geometric, energetic and electronic properties of Aun clusters, n= 2–20 are determined
using DFT calculations (BB95/cc-pVTZ-PP). Global equilibrium structures were confirmed or …

The geometrical structures, relative stabilities, and electronic properties of small bare gold
clusters Auλn and bimetallic complexes of bare metal clusters with one copper atom Aun …

Quercetin and several other bioflavonoids possess antioxidant property. These
biomolecules can reduce the diabetic complications, but metabolize very easily in the body …

The potential energy surfaces (PES) of a series of gold–boron clusters with formula AunB
(n= 1–8) and AumB2 (m= 1–7) have been explored using a modified stochastic search …