Bonding through Code: Theoretical Models for Molecules and Materials

Bonding through Code is a book for graduate students and researchers in inorganic and materials chemistry that discusses bonding models and applications of symmetry concepts to chemical systems. It guides readers through the implementation of these ideas in MATLAB functions, providing a do-it-yourself approach to building a molecular orbital and band theory program. The book is ideal for first-year graduate students and advanced undergraduates in chemistry, materials science, and physics, and researchers wishing to gain new tools for theoretical analysis or deepen their understanding of bonding phenomena.

Format: Paperback / softback
Length: 230 pages
Publication date: 01 August 2022
Publisher: Taylor & Francis Ltd

This comprehensive and timely publication is meticulously crafted for graduate students and researchers in the fields of inorganic and materials chemistry, providing a deep dive into the realm of bonding models and their applications to chemical systems. With a focus on symmetry concepts, the book delves into the quantum mechanical foundations of molecular orbital concepts, elucidating the connections between these orbitals and localized views of bonding. It explores the realm of group theory, presenting bonding models for a diverse range of compounds and extending these ideas to solid-state materials through the lens of band theory.

What sets this book apart is its unique approach to making complex concepts accessible to readers. By guiding them through the implementation of these concepts in MATLAB functions, the book ensures that readers gain a hands-on understanding of the material. No prior knowledge of MATLAB or computer programming is required, as the book provides all the necessary skills to embark on this journey.

Key Features:
Visualization of Quantum Mechanics Postulates: The book employs visual representations to enhance the conceptual understanding of key quantum mechanical principles, aiding in the formation of a solid foundation for subsequent chapters.
MATLAB Functions for Molecular Geometry and Orbitals: Readers are provided with MATLAB functions that enable the rendering of molecular geometries and orbitals, providing a practical tool for visualizing and analyzing chemical structures.
Do-it-yourself Approach to Building a Molecular Orbital and Band Theory Program: The book offers a step-by-step guide to building a molecular orbital and band theory program, empowering readers to develop their own computational tools for theoretical analysis.
Introduction to Group Theory: Group theory is introduced, leveraging the 3D graphing capabilities of MATLAB to provide a visual representation of molecular structures and their interactions.
Online Access to a Growing Collection of Applications: The book includes online access to a comprehensive collection of applications of the core material and other appendices, expanding the horizons of readers and providing valuable resources for further exploration.

Bonding through Code is an invaluable resource for first-year graduate students and advanced undergraduates in chemistry, materials science, and physics. It offers a comprehensive and up-to-date introduction to bonding models and their applications, equipping students with the tools they need to excel in their academic pursuits. Moreover, researchers seeking to expand their theoretical analysis skills or delve deeper into bonding phenomena will find this text to be a valuable companion.

About the Author:
Daniel Fredrickson, a Professor in the Department of Chemistry at the University of Wisconsin–Madison, leads a research group dedicated to unraveling the structural chemistry of intermetallic phases through a fusion of theory and experiment. His expertise lies in the fields of crystals, structure, and applied materials, and his research has contributed significantly to the understanding of complex chemical systems.

Weight: 450g
Dimension: 234 x 156 (mm)
ISBN-13: 9780367544874