Density-Based Reactivity Theory

1. Auflage 2026
ISBN: 978-3-527-35544-0
Verlag: Wiley-VCH GmbH

Buch, Englisch, 432 Seiten, Format (B × H): 170 mm x 244 mm

This book fills an essential knowledge gap by systematically demonstrating that one can use density-based ideas to appreciate physicochemical properties such as bonding, stability, reactivity, and others in chemical reactivity. Additionally, helps the reader gain an understanding on using electron density to analyze interactions and predict reactivity of systems. It also discusses the recent developments and applications in photochemistry, catalysis, material science and quantum computing, giving practical implications of the Density-based Reactivity Theory.

Autoren/Hrsg.

Liu, Shubin

Fachgebiete

• Naturwissenschaften Chemie Organische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

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

Über Autor(innen)

Dr. Shubin Liu is a Senior Computational Scientist in the Research Computing Center and an AdjunctProfessor in the Department of Chemistry, University of North Carolina at Chapel Hill (UNC). He received Ph.D. degree with the late Robert G. Parr of UNC as his adviser in 1996 and finished postdoctoral trainingwith Weitao Yang of Duke University. He has been an independent researcher at UNC since 2000, focusingon developing a chemical reactivity theory using density functional theory language. Dr. Liu has edited two books - Conceptual Density Functional Theory and Exploring Chemical Concepts through Theory and Computation with Wiley VCH. Dr. Liu initiated and co/organized the series of International Symposia on Chemical Concepts from Theory and Computation and has co/authored over 280 peer-reviewed publications with h-index of 61 and over 21k total citations. He was recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.