Edited by
Jerzy Leszczynski, The Computational Centre for Molecular Structure and Interactions,
Jackson State University, Jackson, MS, USA
Description
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can
hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics,
molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials,
drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational
techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction
network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form of reviews
of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current
developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures,
clusters and model surfaces are also covered in this volume.
Included in series
Theoretical and Computational Chemistry
Audience:
Theoretical Chemists both in Academia and Industry, and Private Scientists.
