Computational Materials Science

J. Leszczynski (Eds.)9780444513007, 0444513000

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.

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Table of contents :
Content:
Preface
Pages v-vi
Jerzy Leszczynski

Chapter 1 Chaos and chemistry: simple models to understand chaos in chemistry Original Research Article
Pages 1-29
J.-M. André

Chapter 2 Reaction network analysis. The kinetics and mechanism of water-gas-shift reaction on Cu(111) Original Research Article
Pages 31-65
I. Fishtik, C.A. Callaghan, R. Datta

Chapter 3 Clusters, the intermediate state of matter Original Research Article
Pages 67-84
Szczepan Roszak, Jerzy Leszczynski

Chapter 4 Computer simulation of fullerenes and fullerites Original Research Article
Pages 85-118
Ilya Yanov, Jerzy Leszczynski

Chapter 5 Theoretical approaches to the design of functional nanomaterials Original Research Article
Pages 119-170
P. Tarakeshwar, Dongwook Kim, Han Myoung Lee, Seung Bum Suh, Kwang S. Kim

Chapter 6 Methods and implementation of robust, high-precision gaussian basis DFT calculations for periodic systems: the GTOFF code Original Research Article
Pages 171-228
S.B. Trickey, J.A. Alford, J.C. Boetgger

Chapter 7 Many-body luminescence from highly excited quantum-confined structures Original Research Article
Pages 229-259
T.V. Shahbazyan, M.E. Raikh

Chapter 8 Spin-polarised surfaces: Current state of density functional theory investigations Original Research Article
Pages 261-295
S.J. Jenkins

Chapter 9 Simulating the structure and reactivity of oxide surfaces from first principles Original Research Article
Pages 297-324
Simon P. Bates, Simon D. Elliott

Chapter 10 A theory-guided design of bimetallic nanoparticle catalysts for fuel cell applications Original Research Article
Pages 325-365
Yasuyuki Ishikawa, Meng-Sheng Liao, Carlos R. Cabrera

Chapter 11 Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies Original Research Article
Pages 367-450
Notker Rösch, Vladimir A. Nasluzov, Konstantin M. Neyman, Gianfranco Pacchioni, Georgi N. Vayssilov

Index
Pages 451-457