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OverviewThis volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials. Audience: Researchers, teachers, and students in chemistry and physics. Full Product DetailsAuthor: L.A. Curtiss , M.S. GordonPublisher: Springer Imprint: Springer Edition: 1st ed. Softcover of orig. ed. 2004 Dimensions: Width: 16.00cm , Height: 2.00cm , Length: 24.00cm Weight: 0.612kg ISBN: 9789048164974ISBN 10: 9048164974 Pages: 372 Publication Date: 19 October 2010 Audience: Professional and scholarly , Professional & Vocational Format: Paperback Publisher's Status: Active Availability: Out of stock  The supplier is temporarily out of stock of this item. It will be ordered for you on backorder and shipped when it becomes available. Table of ContentsUsing Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates.- Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes.- Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling.- Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates.- Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials.- Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces.- Theoretical Studies of Growth Reactions on Diamond Surfaces.- Charge Injection in Molecular Devices — Order Effects.ReviewsAuthor InformationTab Content 6Author Website:Countries AvailableAll regions |
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