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 …

We present a generalization of the transition state search using chemical dynamics
simulations (TSSCDS) methodology (discussed in a previous study) which allows the …

Coronene is one of the basic polycyclic aromatic hydrocarbons (PAHs) used to test the
reliabilty of a multidimensional potential energy surface (PES) and to assess its influence on …

The competitive solvation of the potassium ion by benzene and water is investigated at
molecular level by means of Molecular Dynamics simulations on the K+-(C 6 H 6) n-(H 2 O) …

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 …

Modern microscopy techniques opened new perspectives to look at colloidal clusters. It is
now possible to visualize the colloidal particles forming the cluster, which provides relevant …

This investigation uses a recent methodology, essentially based on our evolutionary
algorithm (EA) to get new insights about the energetics and structure of the first solvation …

Microsolvation constitutes the first step in the formation of cluster structures of molecules that
surround a solute in the bulk and it allows for a deep insight into the relationship between …

A system associated with several number of weak interactions supports numerous number
of stable structures within a narrow range of energy. Often, a deterministic search method …

The binding energy is of great importance in understanding the formation and stability of
noncovalent interactions. However, the determination of the binding energy with high …