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 …

Although there is a long history behind the idea of chemical structure, this is a key concept
that continues to challenge chemists. Chemical structure is fundamental to understanding …

Nowadays, online reviews play an important role in customer's decision. Starting from
buying a shirt from an e-commerce site to dining in a restaurant, online reviews has become …

Genetic algorithms (GAs) are stochastic global search methods inspired by biological
evolution. They have been used extensively in chemistry and materials science coupled with …

We have developed an evolutionary algorithm (EA) for the global minimum search of
molecular clusters. The EA is able to discover all the putative global minima of water clusters …

We propose an evolutionary algorithm (EA) for global optimization of binary atomic clusters.
The method is applied to binary Lennard–Jones (BLJ) clusters as a testing ground, while a …

A new procedure is suggested to improve genetic algorithms for the prediction of structures
of nanoparticles. The strategy focuses on managing the creation of new individuals by …

A method is developed for automatic generation of nonreactive intermolecular two-body
potential energy surfaces (PESs) including intramonomer degrees of freedom. This method …

We study the quantum nuclear motion of N 4He atoms or N N2 molecules (N< 4) confined in
carbon nanotubes using an ad hoc-developed nuclear wave function-based approach …

We extend the scope of a recent method for superimposing two molecules (J. Chem. Phys.
2009, 131, 124126-1− 124126-10) to include the identification of chiral structures. This …