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Book Cover
Book
Author Hill, Jörg-Rüdiger.

Title Molecular modeling techniques in material sciences / Jörg-Rüdiger Hill, Lalitha Subramanian, Amitesh Maiti
Published Boca raton, FL : Taylor&Francis, 2005

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Location Call no. Vol. Availability
 W'PONDS  620.11 Hil/Mmt  AVAILABLE
Description xiii, 313 pages : illustrations ; 25 cm
Contents 1. Scope of materials modeling -- 2. Metal oxides -- 3. Microporous materials -- 4. Glass -- 5. Semiconductors and superconductors -- 6. Nanomaterials -- 7. Theoretical background -- App. Common abbreviations in computational chemistry -- App. Basis set naming conventions -- App. Atomic units
Summary "Molecular Modeling Techniques In Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project
The book integrates the remarkable developments in computation, such as advanced graphics, the emergence of the Internet, and faster, cheaper workstations and PCs, with new advances in theoretical techniques and numerical algorithms." "Molecular Modeling Techniques In Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures."--BOOK JACKET
Bibliography Includes bibliographical references (pages 261-308) and index
Subject Materials -- Congresses.
Molecules -- Models -- Congresses.
Author Subramanian, Lalitha.
Maiti, Amitesh.
LC no. 2004061917
ISBN 0824724194 alkaline paper