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.

Foreword
Preface
 
PART I FRAMEWORKS
 
1 Introduction
1.1 Theoretical and Computational Chemistry
1.2 Multiscale Modeling
1.3 Orbital-based Theories
1.4 Density Functional Theory
1.5 Scope of This Book
 
2 Conceptual Density Functional Theory
2.1 Hypotheses and Brief History
2.2 Basic Formulation
2.3 Basic Concepts and Principles
2.4 Extensions
2.5 Concluding Remarks
 
3 Density-associated Quantities
3.1 Electron Density
3.2 Density Gradient and Laplacian
3.3 Topological Analysis
3.4 Quantum Theory of Atoms in Molecules
3.5 DAQ-based Indices
3.6 DAQs in Excited States
3.7 DAQ in Momentum Space
3.8 Concluding Remarks
 
4 Information-theoretic Approach
4.1 Overview
4.2 ITA Quantities
4.3 Four ITA Representations
4.4 Three ITA Principles
4.5 Two Identities Among ITA Quantities
4.6 Information Functional Theory
4.7 Applications for ITA Quantities
4.8 Conclusions and Outlook
 
5 Orbital-free Density Functional Theory
5.1 Overview
5.2 Theoretical Framework
5.3 Descriptors from OF-DFT
5.4 Applications of OF-DFT
5.5 Concluding Remarks
 
6 Recent Advances in Density-based Frameworks
6.1 Relationship Among Four Frameworks
6.2 Topological Analysis of ITA Quantities
6.3 Energetic Information
6.4 ITA Extended to Pair Density
6.5 Extension to Excited States
6.6 Merging with Machine Learning
6.7 Concluding Remarks and Outlook
 
PART II APPLICATIONS
 
7 Covalent and Noncovalent Interactions
7.1 Introduction
7.2 Orbital-based Approaches
7.3 Density-based Approaches
7.4 Energetics of Bonding
7.5 Recent Developments
7.6 Concluding Remarks
 
8 Cooperativity and Frustration
8.1 Introduction
8.2 Traditional Theory of Cooperativity
8.3 Quantification of Cooperativity in Density Functional Theory
8.4 Classical Theory of Frustration
8.5 Quantification of Frustration in DFT
8.6 Principle of Cooperativity and Frustrativity
8.7 Recent Advances
8.8 Outlook: From Cooperation and Frustration to Emergence
 
9 Homochirality and Principle of Chirality Hierarchy
9.1 What Is Chirality?
9.2 Homochirality and Theories of Homochirality
9.3 Types of Chirality and Chirality Hierarchy
9.4 Chirality Transmission
9.5 Chirality Hierarchy Case Study: Helices
9.6 Chirality Hierarchy Case Study: Propellers
9.7 Principle of Chirality Hierarchy
9.8 Concluding Remarks
 
10 Electrophilicity and Nucleophilicity
10.1 Introduction
10.2 Experimental Scales
10.3 Quantification in Conceptual Density Functional Theory
10.4 Quantification in ITA
10.5 Regioselectivity
10.6 Benchmark CDFT and ITA Quantifications
10.7 Ortho/Para and Meta Group Directing Effect
10.8 Concluding Remarks
 
11 Steric Effect and Stereoselectivity
11.1 Steric Effect
11.2 Stereoselectivity
11.3 Experimental Scales of Steric Effect
11.4 Steric Effect: A Density-based Quantification
11.5 Validation by Taft's Steric Parameters
11.6 Stereoselectivity: A Density-based Description
11.7 Quantification of Stereoselectivity
11.8 Summary and Conclusions
 
12 Acidity and Basicity
12.1 Introduction
12.2 Brønsted?Lowry Acidity and Basicity
12.3 CDFT and Brønsted?Lowry Acidity and Basicity
12.4 LA and LB
12.5 HSAB Principle
12.6 CDFT, ITA, and LA and LB
12.7 Outlook: A Unified View of Acid?Base Chemistry
 
13 Aromaticity and Antiaromaticity
13.1 Introduction
13.2 Aromaticity and Antiaromaticity in Ground State
13.3 Other Types of Aromaticity and Antiaromaticity
13.4 Descriptors of Aromaticity and Antiaromaticity
13.5 QTAIM, DFT, CDFT, and Aromaticity
13.6 ITA, Aromaticity, and Antiaromaticity
13.7 Concluding Remarks: Toward a Unified Understanding
14 Catalysis
14.1 Introduction
14.2 Theor