Computer modelling in inorganic crystallography [recurso electrónico

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 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 Concentrates on the application of Computer simulation techniques to inorganic materials. This work describes the range of techniques used in modeling crystal structures. It also reviews the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and others Atomistic computer modelling techniques are now used extensively in a wide range of fields in both biological and physical sciences (see e.g. van Gunsteren and Berendsen, 1990; Allen and Tildesley, 1987; Catlow et al., 1989).