| 000 | 03643cam a2200313Ii 4500 | ||
|---|---|---|---|
| 001 | 9780429137228 | ||
| 008 | 180331s2009 fluaf ob 001 0 eng d | ||
| 020 |
_a9780429137228 _q(e-book : PDF) |
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| 020 |
_z9781420065435 _q(hardback) |
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| 024 | 7 |
_a10.1201/9781420065442 _2doi |
|
| 035 | _a(OCoLC)317674912 | ||
| 040 |
_aFlBoTFG _cFlBoTFG _erda |
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| 050 | 4 |
_aQD462.6.D45 _bC43 2009 |
|
| 082 | 0 | 4 |
_a541.394 _bC495 |
| 100 | 1 |
_aChattaraj, Pratim Kumar., _eauthor. _911606 |
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| 245 | 1 | 0 |
_aChemical reactivity theory : _ba density functional view / _cPratim Kumar Chattaraj. |
| 264 | 1 |
_aBoca Raton : _bTaylor & Francis, _c2009. |
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| 300 | _a1 online resource (xvii, 576 pages) | ||
| 336 |
_atext _2rdacontent |
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| 337 |
_acomputer _2rdamedia |
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| 338 |
_aonline resource _2rdacarrier |
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| 505 | 0 | _achapter 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. | |
| 650 | 0 |
_aElectron distribution. _911607 |
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| 650 | 0 |
_aChemical reaction, Conditions and laws of. _911608 |
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| 650 | 0 |
_aDensity functionals. _911609 |
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| 776 | 0 | 8 |
_iPrint version: _z9781420065435 _w(DLC) 2008054117 |
| 856 | 4 | 0 |
_uhttps://www.taylorfrancis.com/books/9781420065442 _zClick here to view. |
| 942 | _cEBK | ||
| 999 |
_c70016 _d70016 |
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