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 …

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 …

Crystal structure determination has revolutionized modern science in biology, chemistry, and
physics. However, the difficulty in obtaining periodic crystal lattices which are needed for X …

Small clusters secured at a given size, for example, via deposition on surfaces of
semiconductors, can be remarkable catalysts. In the so-called “non-scalable” regime, where …

Over the past decade, there has been a significant growth in the development and
application of methods for performing global optimization (GO) of cluster and nanoparticle …

Transition-metal alloyed nanoparticles with core− shell features (shell enrichment by one of
the metals) are becoming ubiquitous, from (electro-) catalysis to biomedical applications …

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 …

The oxygen reduction reaction (ORR) plays a crucial role in electrochemical energy
conversion and storage devices such as alkaline fuel cells and metal–air batteries. These …