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| COMPUTATIONAL MATERIALS SCIENCE, 15
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Jerzy Leszczynski, The Computational Centre for Molecular Structure and Interactions, Jackson State University, Jackson, MS, USA
Included in series
Theoretical and Computational Chemistry, 15
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.
Audience
Theoretical Chemists both in Academia and Industry, and Private Scientists.
Contents
Chaos and Chemistry: Simple Models to Understand Chaos in Chemistry (J.-M. Andre).
Reaction Network Analysis. The Kinetics and Mechanism
of Water-Gas-Shift Reaction on Cu(111) (I. Fishtik et al).
Clusters, the Intermediate State of Matter (S. Roszak, J. Leszczynski).
Computer Simulation of Fullerenes and Fullerites (I. Yanov, J. Leszczynski).
Theoretical Approaches to the Design of Functional
Nanomaterials (P. Tarakeshwar et al).
Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations
for Periodic Systems: The GTOFF Code (S.B. Trickey et al).
Many-Body Luminescence from Highly Excited
Quantum-Confined
Structures (T.V. Shahbazyan, M.E. Raikh).
Spin-Polarised Surfaces: Current State of Density Functional Theory Investigations (S.J.
Jenkins).
Simulating the Structure and Reactivity of Oxide Surfaces from First Principles (S.P. Bates, S.D. Elliott).
A
Theory-Guided Design of Bimetallic Nanoparticle Catalysts for Fuel Cell Applications (Y. Ishikawa et al).
Supported Metal
Species and Adsorption Complexes on Metal Oxides and in Zeolites: Density Functional Cluster Model Studies (N. Rosch et al).
| Bibliographic details |
Hardbound, 472 pages, publication date: MAR-2004
ISBN-13: 978-0-444-51300-7
ISBN-10: 0-444-51300-0
Imprint: ELSEVIER
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| Price and Ordering |
Price:
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Last update: 3 Oct 2009
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