An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Clusters or nanoparticles are aggregates of between a few and many millions of atoms or
molecules. They may consist of identical atoms, or molecules, or two or more different …

Bimetallics are emerging as important materials that often exhibit distinct chemical
properties from monometallics. However, there is limited access to homogeneously alloyed …

We present a newly developed publicly available genetic algorithm (GA) for global structure
optimisation within atomic scale modeling. The GA is focused on optimizations using first …

The use of nanoalloys in catalysis is a rapidly expanding field. There has been immense
interest in the use of supported gold nanoparticles as catalysts, and bimetallic catalysts …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of
special interest in several applications, such as in optics, catalysis, magnetism, and …

Nanoalloys are bi-or multi-component metallic particles in the size range between 1 and 100
nm. Nanoalloys present a wide variety of structures and properties, which make them …

The interactions of pure (Au k, Ag k, and Cu k; k= 1− 3) and binary alloy (Au n Ag m and Au n
Cu m; m+ n= k≤ 3) metal clusters with hydrogen sulfide (H2S) have been investigated by …

Metal precursors employed in the bottom-up synthesis of metal nanoclusters (NCs) are of
great importance in directing their composition and geometrical structure. In this work, a …