Bonding through code: theoretical models for molecules and materials

by FREDRICKSON, DANIEL C.

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Full title :Bonding through code : theoretical models for molecules and materials / Daniel C. Fredrickson.

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"This timely and unique publication is designed for graduate students and researchers in inorganic and materials chemistry covering bonding models and applications of symmetry concepts to chemical systems. The book discusses the quantum mechanical basis for molecular orbital concepts, the connections between molecular orbitals and localized views of bonding, group theory, bonding models for a variety of compounds, and the extension of these ideas to solid state materials in band theory. Unlike other books, the concepts are made tangible to the readers by guiding them through the implementation in MATLAB functions. No background in MATLAB or computer programming is needed; the book will provide the necessary skills. Key features: Visualization of the Postulates of Quantum Mechanics to build conceptual understanding MATLAB functions for rendering molecular geometries and orbitals Do-it-yourself approach to building a molecular orbital and band theory program Introduction to Group Theory harnessing the 3D graphing capabilities of MATLAB Online access to wealth of applications of the core material and other appendices Bonding through Code is ideal for first year graduate students and advanced undergraduates in chemistry, materials science, and physics. Researchers wishing to gain new tools for theoretical analysis or deepen their understanding of bonding phenomena can also benefit from this text"--