Computational Materials Chemistry : Methods and Applications / edited by L.A. Curtiss, M.S. Gordon.

Springer eBooks

Using 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.

This 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.

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