A review is presented of the design and application of genetic algorithms for the geometry
optimisation of clusters and nanoparticles, where the interactions between atoms, ions or …

The reaction path is an important concept in theoretical chemistry. We discuss different
definitions, their merits as well as their drawbacks: IRC (steepest descent from saddle) …

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

Reaction barriers are key to our understanding of chemical reactivity and catalysis. Certain
reactions are so seminal in chemistry that countless variants, with or without catalysts, have …

The reaction path is an important concept of theoretical chemistry. We use a projection
operator for the following of the Newton trajectory (NT) along the reaction valley of the …

A hierarchical transition state search algorithm is developed and its implementation in the
density functional theory program deMon2k is described. This search algorithm combines …

We introduce optimal identification (OI), a collaborative laboratory/computational algorithm
for extracting quantum Hamiltonians from experimental data specifically sought to minimize …

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 …

A simple procedure with low computational efforts is proposed to follow the reaction path of
the potential-energy hypersurface (PES) starting from minima or saddle points. The method …

The reaction path is an important concept of theoretical chemistry. We discuss the definition
with the help of diverse projection operators for the intrinsic reaction coordinate (IRC), for the …