Metal doped silicon clusters with potential applications in the field of optoelectronics,
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …

Prompted by the stability of some lithium decorated star-like clusters and super-alkali
systems, their hydrogen trapping potential is assessed at the M06/6-311+ G (d, p) and the …

A new flexible implementation of a genetic algorithm for locating unique low energy minima
of isomers of clusters is described and tested. The strategy employed can be applied to …

The most stable forms of E5Li7+ (E= Ge, Sn, and Pb) have been explored by means of a
stochastic search of their potential‐energy surfaces by using the gradient embedded genetic …

The molecular education and research consortium in undergraduate computational
chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the …

We explore in detail the potential energy surfaces of the AlxMgy (x, y= 1–4) systems as case
studies to test the utility and limitations of simple rules based on electron counts and the …

Through a global isomeric study, we computationally identified the first structural template
C2Si2X that could encompass a planar tetracoordinate X for all the heavier group 14 …

This article presents a detailed study of the hydrogen adsorption capacities of small silicon-
lithium binary nanoclusters. The stabilities of the H 2 adsorbed binary clusters are assured …

Designing and characterizing the compounds with exotic structures and bonding that
seemingly contrast the traditional chemical rules are a never‐ending goal. Although the …

Theoretical studies are essential for the structural characterization of clusters, when it comes
to rationalize their unique size‐dependent properties and composition. However, the rapid …