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 …

Cluster, as the aggregate of a few to thousands of atoms or molecules, bridges the
microscopic world of atoms and molecules and the macroscopic world of condensed …

A new version of the ab initio gradient embedded genetic algorithm (GEGA) program for
finding the global minima on the potential energy surface (PES) of mixed clusters formed by …

The atomic structure of inorganic nanoclusters obtained via a search for low lying minima on
energy landscapes, or hypersurfaces, is reported for inorganic binary compounds: zinc …

A global search for possible LiF cluster structures is performed up to (LiF) 8⁠. The method is
based on simulated annealing, where all the energies are evaluated on the ab initio level. In …

Accurate density functional theory (DFT) and coupled-cluster (CCSD) calculations on a
series of (LiF) n= 2, 36 neutral clusters suggest that nanotube structures with hexagonal and …

The development and application of algorithms and computational tools to the progress of
Nanoscience and Nanotechnology (N&N) have created an emerging research area known …

With the advent of high resolution ion mobility analyzers and their coupling to ultrahigh
resolution mass spectrometers, there is a need to further develop a theoretical workflow …

In the advancement of novel materials, chemistry plays a vital role in developing the realm
where we survive. Superalkalis are a group of clusters/molecules having lower ionization …

The chemical bonding being covalent, metallic, or mixed reflects in the structure and
properties of solids. How does this play out on the small cluster scale? We report on the …