Density-Based Reactivity Theory

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Beschreibung:

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.

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Über die Urheberinnen:

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.

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Produktdetails:

• Autor:in: Shubin Liu
• Erscheinungsdatum: 26.08.2026
• Sprache: Englisch
• Seitenumfang: 432 Seiten
• ISBN: 9783527355440