Density-based Reactivity Theory

Establish a density-based framework for predicting chemical reactivity

Density functional theory has proven its accuracy for modeling electronic structure, yet establishing a conceptual framework connecting density to bonding, stability, and reactivity remains challenging. Density-based Reactivity Theory systematically demonstrates how density-based ideas illuminate physicochemical properties. Written by a pioneer who helped establish this theoretical framework, this reference provides the tools researchers need for precise reactivity predictions.

The book shows how electron density analysis enables understanding of molecular interactions and reactivity prediction across chemical, biological, and material systems. Coverage includes recent developments and applications in photochemistry, catalysis, material science, and quantum computing. Researchers gain practical approaches to enhance physicochemical properties of molecules and materials using density-based calculations for modeling and problem solving.

Readers will also find:

• Systematic methods for appreciating bonding, stability, function, and reactivity properties using density functional theory language and frameworks
• Practical tools and approaches for enhancing physicochemical properties of molecules and materials through density-based computational analysis
• Applications spanning photochemistry, catalysis, material science, and quantum computing demonstrating real-world implications of density-based reactivity theory
• Robust theoretical foundations enabling expanded possibilities for modeling newer and advanced processes, materials, and emerging technologies
• Guidance for using density-based calculations to analyze interactions and predict system reactivity in chemistry and physics research

Designed for computational chemists and physicists in academia and industry, this reference serves researchers modeling chemical, biological, physical, and material systems. Post-graduate students and advanced researchers using density-based calculations for experimental work will find essential theoretical foundations and practical applications for their investigations.

Shubin Liu, PhD, is a Senior Computational Scientist at the Research Computing Center and Adjunct Professor of Chemistry at the University of North Carolina at Chapel Hill. A pioneer in density-based reactivity theory, he has co-authored over 280 peer-reviewed publications and is the recipient of the Wiley-IJQC Young Investigator Award. Dr. Liu has edited two Wiley-VCH books on conceptual density functional theory.