The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.

The natural mission of Computational Science is to tackle all sorts of human problems and to work out intelligent automata aimed at alleviating the b- den of working out suitable tools for solving complex problems. For this reason ComputationalScience, thoughoriginatingfromtheneedtosolvethemostch- lenging problems in science and engineering (computational science is the key player in the ?ght to gain fundamental advances in astronomy, biology, che- stry, environmental science, physics and several other scienti?c and engineering disciplines) is increasingly turning its attention to all ?elds...

The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer...

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes.The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components.