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 …

Global optimization of cluster geometries is of fundamental importance in chemistry and an
interesting problem in applied mathematics. In this work, we introduce a relatively new …

This book can be regarded as' Soft computing for physicists and chemists self-taught'. It
prepares the readers with a solid background of soft computing and how to adapt soft …

From the smallest biological molecules to complex living organisms, the organisation of the
living matter follows highly hierarchical organisation. As depicted in Fig. 1, starting from the …

A novel quantum‐classical recipe for locating the global minimum on the potential energy
surface of a large molecule and simultaneously predicting the associated electronic charge …

Cluster, as the aggregate composed of a few to thousands of atoms or molecules,
represents the intermediate state between microscopic atoms or molecules and …

Controlling molecule-surface interactions is key for chemical applications ranging from
catalysis to gas sensing. We present a framework for accelerating the search for the global …

Actinide thin-film coatings such as uranium dioxide (UO2) play an important role in nuclear
reactors and other mission-relevant applications, but realization of their potential requires a …

We present an efficient optimization method to determine the structure of disordered systems
in agreement with available experimental data. Our approach permits the application of …

Geometrical optimization of atomic clusters is performed by a development of adaptive
immune optimization algorithm (AIOA) with dynamic lattice searching (DLS) operation (AIOA …