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  SPECIFICATION
CHEMICAL REACTIVITY THEORY: A DENSITY FUNCTIONAL VIEW (hb)2009
Author: PRATIM KUMAR CHATTARAJ
ISBN: 9781420065435
Year: 2010
Publisher: CRC PRESS
Category: CHEMISTRY
Edition: 1
Format: Hard Cover
Language: English
Pages: 576
 ABOUT THE TITLE
Comprising the contributions of sixty-five eminent scientists from thirteen different countries, this book introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. The text examines bonding, interactions, reactivity, dynamics, toxicity, and a
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 TABLE OF CONTENTS
Ch. 1 How I Came about Working in Conceptual DFT by Robert G. Parr 1
Ch. 2 Chemical Reactivity Concepts in Density Functional Theory by Jose L. Gazquez 7
Ch. 3 Quantum Chemistry of Bonding and Interactions by P. Kolandaivel and P. Yenuvanalingam and G. Narahari Sastry 23
Ch. 4 Concepts in Electron Density by B. M. Deb 39
Ch. 5 Atoms and Molecules: A Momentum Space Perspective by Shridhar R. Gadre and P. Balanarayan 55
Ch. 6 Time-Dependent Density Functional Theory of Many-Electron Systems by Swapan K. Ghosh 71
Ch. 7 Exchange-Correlation Potential of Kolin-Sham Theory: A Physical Perspective by Manoj K. Harbola 83
Ch. 8 Time-Dependent Density Functional Theory from a Bohmian Perspective by Angel S. Sanz and Xavier Gimenez and Josep Maria Bofill and Salvador Miret-Artes 105
Ch. 9 Time-Independent Theories for a Single Excited State by A. Nagy and M. Levy and Paul W. Ayers 121
Ch. 10 Spin-Polarized Density Functional Theory: Chemical Reactivity by Rubicelia Vargas and Marcelo Galvan 137
Ch. 11 Hardness of Closed Systems by Ralph G. Pearson 155
Ch. 12 Fukui Function and Local Softness as Reactivity Descriptors by Asit K. Chandra and Minh Tho Nguyen 163
Ch. 13 Electrophilicity by Shubin Liu 179
Ch. 14 Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp[subscript 2]M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions by Susmita De and Eluvathingal D. Jemmis 193
Ch. 15 Atoms in Molecules and Population Analysis by Patrick Bultinck and Paul Popelier 215
Ch. 16 Molecular Quantum Similarity by Patrick Bultinck and Sofie Van Damme and Ramon Carbo-Dorca 229
Ch. 17 The Electrostatic Potential as a Guide to Molecular Interactive Behavior by Peter Politzer and Jane S. Murray 243
Ch. 18 Fukui Function by Paul W. Ayers and Weitao Yang and Libera J. Bartolotti 255
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