Skip to main content
Elsevier

Computer Modeling in Inorganic Crystallography

  • 1st Edition - February 3, 1997
  • Latest edition
  • Author: Richard Catlow
  • Language: English

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 me… Read more

Data Mining & ML

Unlock the cutting edge

Up to 20% on trusted resources. Build expertise with data mining, ML methods.

Explore now

Description

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

  • 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

Readership

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

Review quotes

"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."—JOURNAL OF CHEMICAL & INFORMATION SCIENCE, 1997

Product details

  • Edition: 1
  • Latest edition
  • Published: February 17, 1997
  • Language: English

About the author

RC

Richard Catlow

Richard Catlow is Professor of Computational Chemistry at University College London and Cardiff University, UK, having previously held positions as the Director of the Davy-Faraday Research Laboratory, and Wolfson Professor of Natural Philosophy at the Royal Institution. He served both as Head of Department of Chemistry and Dean of Mathematical and Physical Sciences at UCL. He was elected Fellow of the Royal Society (he UK Academy of Sciences in 2004 and of the German National Science Academy (The Leopoldina) in 2020. He received his BA in Chemistry from Oxford University in 1970 before securing his PhD in Chemistry from the same institution in 1973. Professor Catlow co-founded the UK Catalysis Hub at Harwell in 2013 and has served as Foreign Secretary and Vice-President for the Royal Society from 2016-21. In 2020 he was awarded a knighthood in the Queen’s Birthday Honours for services to leadership in science and research. He is series editor for the Elsevier

Methods in Molecular and Materials Modelling book series which started in 2022.
Affiliations and expertise
Professor, University College London and Cardiff University, UK

View book on ScienceDirect

Read Computer Modeling in Inorganic Crystallography on ScienceDirect