Computer modelling in inorganic crystallography /

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 superconduct...

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Bibliographic Details
Call Number:Libro Electrónico
Other Authors: Catlow, C. R. A. (Charles Richard Arthur), 1947-
Format: Electronic eBook
Language:Inglés
Published: San Diego ; Boston : Academic Press, �1997.
Subjects:
Crystallography > Computer simulation.
Inorganic compounds > Computer simulation.
Molecular structure > Computer simulation.
Crystallography > Data processing.
Crystallography, Mathematical.
Cristallographie > Simulation par ordinateur.
Chimie inorganique > Simulation par ordinateur.
Cristallographie > Informatique.
Chimie inorganique > Informatique.
Cristallographie math�ematique.
Compos�es inorganiques > Simulation par ordinateur.
Structure mol�eculaire > Simulation par ordinateur.
SCIENCE > Physics > Crystallography.
Crystallography, Mathematical
Crystallography > Data processing
Molecular structure > Computer simulation
Computersimulation
Kristallographie
Cristallographie.
Structure mol�eculaire.
Conception assist�ee par ordinateur.
Chimie inorganique.
Online Access:Texto completo
Table of Contents:
  • Need and scope of modelling techniques
  • Bond valence methods / I.D. Brown
  • Lattice energy and free energy minimization techniques / G.W. Watson, P. Tschaufeser, A. Wall, R.A. Jackson and S.C. Parker
  • Molecular dynamics methods / P.W.M. Jacobs and Z.A. Rycerz
  • Simulated annealing and structure solution / C.M. Freeman, A.M. Gorman and J.M. Newsam
  • Reverse Monte Carlo methods for structural modelling / R.L. McGreevy
  • Defects, surfaces and interfaces / J.H. Harding
  • Electronic structure / N.M. Harrison
  • High-Tc superconductors / N.L. Allan and W.C. Mackrodt
  • Molecular crystals / S.L. Price
  • Amorphous solids / B. Vessal.

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