- ホーム
- > 洋書
- > ドイツ書
- > Mathematics, Sciences & Technology
- > Chemistry
Full Description
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.
Contents
Table of Contents
Density-Based Reactivity Theory
Part I: Frameworks
Chapter 1. Introduction
Chapter 2. Conceptual Density Functional Theory (CDFT)
Chapter 3. Density-Associated Quantities (DAQ)
Chapter 4. Information-Theoretic Approach (ITA)
Chapter 5. Orbital-Free Density Functional Theory (OF-DFT)
Chapter 6. Recent Advances of Density-Based Frameworks
Part II: Applications
Chapter 7. Covalent and Noncovalent Interactions
Chapter 8. Cooperativity and Frustration
Chapter 9. Homochirality and Principle of Chirality Hierarchy
Chapter 10. Electrophilicity and Nucleophilicity
Chapter 11. Steric Effect and Stereoselectivity
Chapter 12. Acidity and Basicity
Chapter 13. Aromaticity and Antiaromaticity
Chapter 14. Catalysis
Chapter 15. Excited States
Chapter 16: Miscellaneous Applications
Part III. Perspectives
Chapter 17. From Chemical Concepts to Chemical Understanding
Chapter 18. Harvesting Chemical Understanding with ML/AI and QC
-
- 洋書電子書籍
- 国際経済学における実証的・規範的分析：…
