Conceptual Density Functional Theory (eBook, ePUB)

Towards a New Chemical Reactivity Theory
Redaktion: Liu, Shubin

• Format: ePub

Produktbeschreibung

This theoretical and computational reference book aims to narrow the gap between theory and experiment and shows the current state of qualitative computational methods rationalizing chemical concepts, as derived from theory and computation.

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Produktdetails

• Verlag: Wiley-VCH
• Seitenzahl: 720
• Erscheinungstermin: 13. April 2022
• Englisch
• ISBN-13: 9783527829934
• Artikelnr.: 63894432

Autorenporträt

Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

Inhaltsangabe

PART I. FOUNDATIONS
Historic Overview
Basic Functions of CDFT
Basic Formulas of CDFT
Basic Principles of CDFT

PART II. EXTENSIONS
Excited state CDFT
Degenerate State CDFT
Spin CDFT
Temperature Dependent CDFT
Time-dependent CDFT
Regioselectivity in CDFT
Charge Transfer in CDFT
Action Flux
Mechanic Force
HSAB & Beyond
Information-Theoretic Approach
The Linear Response Function and Alchemical Method
Valence State Concepts and their Implications for Conceptual DFT
Chemical Information
Molecular Shape
Bridging Conceptual Density Functional and Valence Bond Theories

PART III. APPLICATIONS
Chemical Bonding
Molecular Acidity, PCET, and Metal Specificity
Reaction Mechanism
Polar Cycloaddition Reactions: Reactivity and Site Selectivity
Polymorphism
Variation in Reactivity on Hydrogen Storage
The Fukui Function in Extended Systems: Theory and Applications
Fermi Softness in Surface Catalysis
ABEEM Polarizable Force Field
Charge Transfer and Polarization in Force Fields

PART IV. IMPLEMENTATIONS
Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program
ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations