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4 edition of Applying molecular and materials modeling found in the catalog.

Applying molecular and materials modeling

Applying molecular and materials modeling

  • 273 Want to read
  • 24 Currently reading

Published by Kluwer Academic Publishers in Dordrecht, Boston .
Written in English

    Subjects:
  • Molecules -- Models -- Computer simulation,
  • Molecules -- Models -- Computer simulation -- Industrial applications

  • Edition Notes

    Includes bibliographical references and index.

    StatementPhillip R. Westmoreland ... [et al.].
    ContributionsWestmoreland, Phillip Ray.
    Classifications
    LC ClassificationsQD480 .A68 2002, QD480 .A68 2002
    The Physical Object
    Paginationxxiv, 573 p. :
    Number of Pages573
    ID Numbers
    Open LibraryOL18181056M
    ISBN 101402009062
    LC Control Number2002033986

    The book's appendices complement the material in the main text through homework assignments, reading lists, and other information useful for teaching molecular modeling.\par The book is intended for students of an interdisciplinary graduate course in molecular modeling as well as for researchers (physicists, mathematicians and engineers) to get. Elsevier Reference Collection in Materials Science and Materials Engineering. This online Reference Module forms the definitive source for those entering, researching or teaching in any of the many disciplines making up this interdisciplinary area of study.

    This subject provides an introduction to modeling and simulation, covering continuum methods, atomistic and molecular simulation, and quantum mechanics. Hands-on training is provided in the fundamentals and applications of these methods to key engineering problems. The lectures provide exposure to areas of application based on the scientific exploitation of the power of . Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular .

      In this book, Andrew Leach has done a great job in describing almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling. From basic but very useful topics like atom types, Z matrices, and force field parametrization, to advanced ones like Ewald Sums and Low Mode Monte Carlo /5(16). Tutorial: Molecularly Based Modeling for Materials and Chemicals Applications; Part I: Molecular Simulations Peter J. Ludovice, Associate Professor of Chemical Engineering, Georgia Institute of Technology, Atlanta; Nick Reynolds, Director of Materials Science Scientific Support, Accelrys: 21, Accelrys, Gaussian, CAChe/Fujitsu Sun, Nov 4,


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The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound.

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a. Purchase Computer-Aided Molecular Design - 1st Edition.

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Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, drug design, computational biology and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material .