Computational Materials Science

by Jerzy Leszczynski (Editor)

Overview

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. - Reviews of current computational methods applied in material science - Reviews of practical applications of modelling of structures and properties of materials - Cluster and periodical approaches

Product Details

ISBN-13:	9780080529639
Publisher:	Elsevier Science
Publication date:	03/19/2004
Series:	Theoretical and Computational Chemistry , #15
Sold by:	Barnes & Noble
Format:	eBook
Pages:	472
File size:	8 MB

About the Author

Date of Birth:

1940

Table of Contents

Chaos and Chemistry: Simple Models to Understand Chaos in ChemistryReaction Network Analysis. The Kinetics and Mechanism of Water-Gas-Shift Reaction on Cu(111)Clusters, the Intermediate State of MatterComputer Simulation of Fullerenes and FulleritesTheoretical Approaches to the Design of Functional NanomaterialsMethods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: The GTOFF CodeMany-Body Luminescence from Highly ExcitedQuantum-Confined StructuresSpin-Polarised Surfaces: Current State of Density Functional Theory InvestigationsSimulating the Structure and Reactivity of Oxide Surfaces from First PrinciplesA Theory-Guided Design of Bimetallic Nanoparticle Catalysts for Fuel Cell ApplicationsSupported Metal Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies

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From the Publisher

Covers selected examples of notable applications of computational techniques to material science