The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Metaphors, generalizations and unifications are natural and desirable ingredients of the
evolution of scientific theories and concepts. Physics, in particular, obviously walks along …

Many problems in statistics, finance, biology, pharmacology, physics, mathematics,
economics, and chemistry involve determination of the global minimum of multidimensional …

An updated review (corresponding to the inaugural talk delivered at the The International
Workshop on Classical and Quantum Complexity and Nonextensive Thermodynamics …

This contribution focuses upon the application of evolutionary algorithms to the
nondeterministic polynomial hard problem of global cluster geometry optimization. The first …

Electronic and optical properties of single-walled carbon nanotubes (SWCNTs) correlate
with their chiral structures. Many applications need chirally pure SWCNTs that current …

We present ab initio density-functional studies of structural and magnetic isomers of Ni N
and Pt N clusters with up to 13 atoms. Our investigations are based on fixed-moment …

A detailed study is made of the structures and relative stabilities of nickel and aluminium
clusters and nickel-aluminium" nanoalloy" clusters, with up to 55 atoms, modelled by the …

The magnetic property and electronic properties such as ionization potentials and electron
affinities of the Ni n (n⩽ 30) neutral and ionic clusters have been studied using the density …

First principles calculations have been performed to analyze the structural and electronic
properties of (LiH) n clusters by combining an artificial bee colony algorithm within the …