Isolated transition metal clusters have been established as useful models for extended metal
surfaces or deposited metal particles, to improve the understanding of their surface …

Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are
exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a …

The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure
prediction, is outlined. We present our new periodic displacement (ripple) operator which is …

Gold can be deposited as nanoparticles (NPs) with diameters of 2–5 nm and clusters with
diameters less than 2 nm on a variety of materials such as oxides, carbides, and sulfides of …

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 …

Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

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 …

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …

The fascinating particle size dependence to the physical, photophysical, and chemical
properties of gold has motivated thousands of studies focused on exploring the ability of …

Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …