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| 001 | | | vtls000011638 |
| 003 | | | IISER-K |
| 005 | | | 20140514145500.0 |
| 006 | | | m d |
| 007 | | | cr cn||||||||| |
| 008 | | | 090617s1997 cauaf sb 001 0 eng d |
| 020 | | | \a 9780121641351 |
| 020 | | | \a 012164135X |
| 037 | | | \a 78679:78679 \b Elsevier Science & Technology \n http://www.sciencedirect.com |
| 039 | | 9 | \a 201405141455 \b VLOAD \c 200906241722 \d shuvendu \y 200906171851 \z VLOAD |
| 049 | | | \a TEFA |
| 082 | 0 | 4 | \a 548 \b COM \2 22 |
| 245 | 0 | 0 | \a Computer modeling in inorganic crystallography \h [electronic resource] / \c edited by C.R.A. Catlow. |
| 260 | | | \a San Diego ; \a Boston : \b Academic Press, \c c1997. |
| 300 | | | \a viii, 340 p., [8] p. of plates : \b ill. (some col.) ; \c 24 cm. |
| 504 | | | \a Includes bibliographical references and index. |
| 505 | 0 | | \a 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. |
| 520 | | | \a 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. |
| 533 | | | \a Electronic reproduction. \b Amsterdam : \c Elsevier Science & Technology, \d 2007. \n Mode of access: World Wide Web. \n System requirements: Web browser. \n Title from title screen (viewed on July 25, 2007). \n Access may be restricted to users at subscribing institutions. |
| 650 | | 0 | \a Crystallography \x Computer simulation. |
| 650 | | 0 | \a Inorganic compounds \x Computer simulation. |
| 650 | | 0 | \a Molecular structure \x Computer simulation. |
| 650 | | 7 | \a Cristallographie. \2 ram |
| 650 | | 7 | \a Structure moléculaire. \2 ram |
| 650 | | 7 | \a Conception assistée par ordinateur. \2 ram |
| 650 | | 7 | \a Chimie inorganique. \2 ram |
| 650 | | 6 | \a Cristallographie \x Simulation par ordinateur. |
| 650 | | 6 | \a Chimie inorganique \x Simulation par ordinateur. |
| 650 | | 6 | \a Cristallographie \x Informatique. |
| 650 | | 6 | \a Chimie inorganique \x Informatique. |
| 650 | | 6 | \a Cristallographie mathématique. |
| 655 | | 7 | \a Electronic books. \2 local |
| 700 | 1 | | \a Catlow, C. R. A. \q (Charles Richard Arthur), \d 1947- |
| 710 | 2 | | \a ScienceDirect (Online service) |
| 776 | 1 | | \c Original \z 012164135X \z 9780121641351 \w (OCoLC)36747372 |
| 856 | 4 | 0 | \3 ScienceDirect \u http://www.sciencedirect.com/science/book/9780121641351 \z An electronic book accessible through the World Wide Web; click for information \y An electronic book accessible through the World Wide Web; click for information \y ScienceDirect |
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