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Chemical reactivity theory : a density functional view / Pratim Kumar Chattaraj.

By: Chattaraj, Pratim Kumar [author.].
Material type: materialTypeLabelBookPublisher: Boca Raton : Taylor & Francis, 2009Description: 1 online resource (xvii, 576 pages).Content type: text Media type: computer Carrier type: online resourceISBN: 9780429137228.Subject(s): Electron distribution | Chemical reaction, Conditions and laws of | Density functionalsAdditional physical formats: Print version: : No titleDDC classification: 541.394 Online resources: Click here to view.
Contents:
chapter 1 How I Came about Working in Conceptual DFT -- chapter 2 Chemical Reactivity Concepts in Density Functional Theory -- chapter 3 Quantum Chemistry of Bonding and Interactions -- chapter 4 Concepts in Electron Density -- chapter 5 Atoms and Molecules: A Momentum Space Perspective -- chapter 6 Time-Dependent Density Functional Theory of Many-Electron Systems -- chapter 7 Exchange-Correlation Potential of Kohn-Sham Theory: A Physical Perspective -- chapter 8 Time-Dependent Density Functional Theory from a Bohmian Perspective -- chapter 9 Time-Independent Theories for a Single Excited State -- chapter 10 Spin-Polarized Density Functional Theory: Chemical Reactivity -- chapter 11 Hardness of Closed Systems -- chapter 12 Fukui Function and Local Softness as Reactivity Descriptors -- chapter 13 Electrophilicity -- chapter 14 Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M¼Ti, Zr) in C-C Coupling and Decoupling Reactions -- chapter 15 Atoms in Molecules and Population Analysis -- chapter 16 Molecular Quantum Similarity -- chapter 17 The Electrostatic Potential as a Guide to Molecular Interactive Behavior -- chapter 18 Fukui Function -- chapter 19 Shape Function -- chapter 20 An Introduction to the Electron Localization Function -- chapter 21 Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes -- chapter 22 Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices -- chapter 23 Variation of Local Reactivity during Molecular Vibrations, Internal Rotations, and Chemical Reactions -- chapter 24 Reactivity and Polarizability Responses -- chapter 25 External Field Effects and Chemical Reactivity -- chapter 26 Solvent Effects and Chemical Reactivity* -- chapter 27 Conceptual Density Functional Theory: Toward an Alternative Understanding of Noncovalent Interactions -- chapter 28 Aromaticity and Chemical Reactivity -- chapter 29 Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications for Stability and Reactivity of Clusters -- chapter 30 Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems -- chapter 31 Predicting Chemical Reactivity and Bioactivity of Molecules from Structure -- chapter 32 Chemical Reactivity: Industrial Application -- chapter 33 Electronic Structure of Confined Atoms -- chapter 34 Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions.
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chapter 1 How I Came about Working in Conceptual DFT -- chapter 2 Chemical Reactivity Concepts in Density Functional Theory -- chapter 3 Quantum Chemistry of Bonding and Interactions -- chapter 4 Concepts in Electron Density -- chapter 5 Atoms and Molecules: A Momentum Space Perspective -- chapter 6 Time-Dependent Density Functional Theory of Many-Electron Systems -- chapter 7 Exchange-Correlation Potential of Kohn-Sham Theory: A Physical Perspective -- chapter 8 Time-Dependent Density Functional Theory from a Bohmian Perspective -- chapter 9 Time-Independent Theories for a Single Excited State -- chapter 10 Spin-Polarized Density Functional Theory: Chemical Reactivity -- chapter 11 Hardness of Closed Systems -- chapter 12 Fukui Function and Local Softness as Reactivity Descriptors -- chapter 13 Electrophilicity -- chapter 14 Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M¼Ti, Zr) in C-C Coupling and Decoupling Reactions -- chapter 15 Atoms in Molecules and Population Analysis -- chapter 16 Molecular Quantum Similarity -- chapter 17 The Electrostatic Potential as a Guide to Molecular Interactive Behavior -- chapter 18 Fukui Function -- chapter 19 Shape Function -- chapter 20 An Introduction to the Electron Localization Function -- chapter 21 Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes -- chapter 22 Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices -- chapter 23 Variation of Local Reactivity during Molecular Vibrations, Internal Rotations, and Chemical Reactions -- chapter 24 Reactivity and Polarizability Responses -- chapter 25 External Field Effects and Chemical Reactivity -- chapter 26 Solvent Effects and Chemical Reactivity* -- chapter 27 Conceptual Density Functional Theory: Toward an Alternative Understanding of Noncovalent Interactions -- chapter 28 Aromaticity and Chemical Reactivity -- chapter 29 Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications for Stability and Reactivity of Clusters -- chapter 30 Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems -- chapter 31 Predicting Chemical Reactivity and Bioactivity of Molecules from Structure -- chapter 32 Chemical Reactivity: Industrial Application -- chapter 33 Electronic Structure of Confined Atoms -- chapter 34 Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions.

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