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 …

At the nanoscale, the investigation of structural features becomes fundamental as we can
establish relationships between cluster geometries and their physicochemical properties …

Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …

A novel program for the search of global minimum structures of atomic clusters and
molecules in the gas phase, AUTOMATON, is introduced in this work. This program involves …

Dynamic reconstruction under a physicochemical environment is an intrinsic property of
solid surfaces, in particular when associated with catalysis on nanosized or nanostructured …

The lowest energy structures and electronic properties of Ptn clusters up to n= 17 are
investigated by using a genetic algorithm in combination with density functional theory …

Experimental studies along with density functional theory (DFT) calculations have been
performed to probe and understand the hydrogen storage properties of graphene supported …

Herein the performance of a modification within the hybrid algorithm implemented in the
AUTOMATON program is introduced and evaluated. For the creation of the initial population …

We present a versatile parallelised genetic algorithm, which is able to perform global
optimisation from first principles for pure and mixed free clusters in the gas phase, supported …

The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has
become a very important and sophisticated research field in modern nanoscience. The …