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 …

This article describes the application of a genetic algorithm for the structural optimization of
19–50-atom clusters bound by medium-range and short-range Morse pair potentials. The …

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 …

A new approach for solving the Schrödinger equation based on genetic algorithm (GA) and
artificial neural network (NN) is presented. Feed-forward perceptron-type network is used to …

Though search algorithms are appropriate tools for identifying low-energy isomers, fixing
several constraints seems to be a fundamental prerequisite to successfully running any …

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

The pros and cons of using search algorithms alone in identifying new geometries have
been discussed by using the Si2C5H2 elemental composition as an example. Within 30 kcal …

In the past decade, new theoretical approaches have been developed to determine, predict
and understand the struc-ture of chemical compounds. The central element of these …

By combining the aspect of population in genetic algorithms (GAs) and the simulated
annealing algorithm (SAA), a novel algorithm, called fast annealing evolutionary algorithm …