Computer Modeling in Inorganic Crystallography

1st Edition

Authors: C.R.A. Catlow
Print ISBN: 9780123908872
eBook ISBN: 9780080502458
Imprint: Academic Press
Published Date: 3rd February 1997
Page Count: 340
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Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids.

Key Features

@introbul:Key Features @bul:* Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods

  • Highlights applications to amorphous and crystalline solids
  • Surveys simulations of surface and defect properties of solids
  • Discusses applications to molecular and inorganic solids


Postgraduate-level chemists and above; researchers in solid state science.

Table of Contents

C.R.A. Catlow, Need and Scope of Modelling Techniques. Methodologies: J.D. Brown, Bond Valence Models. S.C. Parker and R.A. Jackson, Lattice Energy and Free Energy Minimisation. P.W.M. Jacobs, Molecular Dynamics Methods. C.N. Freeman and J.M. Newsam, Distance Least Squares and Simulated Annealing Techniques. R.L. McGreevy, Reverse Monte Carlo Methods for Structure Modelling. J.H. Harding, Defects and Surfaces. N. Harrison, Electronic Structure Techniques. Case Studies: G.D. Price and R.G. Bell, Silicates and Microporous Solids. N.L. Allan and W.C. Mackrodt, High Tc Superconductors. S.L. Price, Molecular Crystals. R. Vassal, Amorphous Solids. Subject Index


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© Academic Press 1997
Academic Press
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About the Author

C.R.A. Catlow

Richard Catlow is currently the Wolfson Professor of Natural Philosophy at the Royal Institution of Great Britain. He has written more than 500 research articles in his field.

Affiliations and Expertise

Royal Institution of Great Britain, London, U.K.


@qu:"This work surveys a variety of atomistic computer modeling techniques as applied to crystalline inorganic materials...This book is an excellent choice as an introduction to its title field... The book does a good job of conveying the flavor of current modeling techniques, and the direction in which they are being developed." @source:--John C. Bolling, Indiana University, JOURNAL OF CHEMICAL & INFORMATION SCIENCE, 1997