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Chemical Reactivity Theory

A Density Functional View

Edited by Pratim Kumar Chattaraj

CRC Press 2009

Print ISBN: 978-1-4200-6543-5

eBook ISBN: 978-1-4200-6544-2

Table of Contents

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http://dx.doi.org/10.1201/9781420065442

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Title
Front Matter

Abstract - Hi-Res PDF (225 KB) - PDF w/links (185 KB)
Chapter 1. How I Came about Working in Conceptual DFT
Robert G. Parr

Abstract - Hi-Res PDF (56 KB) - PDF w/links (57 KB)
Chapter 2. Chemical Reactivity Concepts in Density Functional Theory
José L. Gázquez

Abstract - Hi-Res PDF (156 KB) - PDF w/links (185 KB)
Chapter 3. Quantum Chemistry of Bonding and Interactions
P. Kolandaivel, P. Venuvanalingam, G. Narahari Sastry

Abstract - Hi-Res PDF (284 KB) - PDF w/links (221 KB)
Chapter 4. Concepts in Electron Density
B. M. Deb

Abstract - Hi-Res PDF (164 KB) - PDF w/links (168 KB)
Chapter 5. Atoms and Molecules
Shridhar R. Gadre, P. Balanarayan

Abstract - Hi-Res PDF (740 KB) - PDF w/links (757 KB)
Chapter 6. Time-Dependent Density Functional Theory of Many-Electron Systems
Swapan K. Ghosh

Abstract - Hi-Res PDF (123 KB) - PDF w/links (131 KB)
Chapter 7. Exchange-Correlation Potential of Kohn–Sham Theory
Manoj K. Harbola

Abstract - Hi-Res PDF (247 KB) - PDF w/links (253 KB)
Chapter 8. Time-Dependent Density Functional Theory from a Bohmian Perspective
Ángel S. Sanz, Xavier Giménez, Josep Maria Bofill, Salvador Miret-Artés

Abstract - Hi-Res PDF (144 KB) - PDF w/links (154 KB)
Chapter 9. Time-Independent Theories for a Single Excited State
Á. Nagy, M. Levy, Paul W. Ayers

Abstract - Hi-Res PDF (151 KB) - PDF w/links (178 KB)
Chapter 10. Spin-Polarized Density Functional Theory
Marcelo Galván, Rubicelia Vargas

Abstract - Hi-Res PDF (219 KB) - PDF w/links (232 KB)
Chapter 11. Hardness of Closed Systems
Ralph G. Pearson

Abstract - Hi-Res PDF (87 KB) - PDF w/links (96 KB)
Chapter 12. Fukui Function and Local Softness as Reactivity Descriptors
Asit K. Chandra, Minh Tho Nguyen

Abstract - Hi-Res PDF (254 KB) - PDF w/links (277 KB)
Chapter 13. Electrophilicity
Shubin Liu

Abstract - Hi-Res PDF (442 KB) - PDF w/links (265 KB)
Chapter 14. Application of Density Functional Theory in Organometallic Complexes
Susmita De, Eluvathingal D. Jemmis

Abstract - Hi-Res PDF (926 KB) - PDF w/links (938 KB)
Chapter 15. Atoms in Molecules and Population Analysis
Paul Popelier, Patrick Bultinck

Abstract - Hi-Res PDF (250 KB) - PDF w/links (173 KB)
Chapter 16. Molecular Quantum Similarity
Patrick Bultinck, Sofie Van Damme, Ramon Carbó-Dorca

Abstract - Hi-Res PDF (133 KB) - PDF w/links (158 KB)
Chapter 17. The Electrostatic Potential as a Guide to Molecular Interactive Behavior
Jane S. Murray, Peter Politzer

Abstract - Hi-Res PDF (306 KB) - PDF w/links (199 KB)
Chapter 18. Fukui Function
Paul W. Ayers, Weitao Yang, Libero J. Bartolotti

Abstract - Hi-Res PDF (307 KB) - PDF w/links (209 KB)
Chapter 19. Shape Function
Paul W. Ayers, Andrés Cedillo

Abstract - Hi-Res PDF (118 KB) - PDF w/links (150 KB)
Chapter 20. An Introduction to the Electron Localization Function
P. Fuentealba, D. Guerra, A. Savin

Abstract - Hi-Res PDF (889 KB) - PDF w/links (380 KB)
Chapter 21. Reaction Force
Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Peter Politzer, Jane S. Murray

Abstract - Hi-Res PDF (255 KB) - PDF w/links (231 KB)
Chapter 22. Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices
György Lendvay

Abstract - Hi-Res PDF (686 KB) - PDF w/links (698 KB)
Chapter 23. Variation of Local Reactivity during Molecular Vibrations, Internal Rotations, and Chemical Reactions
S. Giri, D. R. Roy, P. K. Chattaraj

Abstract - Hi-Res PDF (531 KB) - PDF w/links (538 KB)
Chapter 24. Reactivity and Polarizability Responses
Patrick Senet

Abstract - Hi-Res PDF (340 KB) - PDF w/links (369 KB)
Chapter 25. External Field Effects and Chemical Reactivity
Rahul Kar, Sourav Pal

Abstract - Hi-Res PDF (329 KB) - PDF w/links (301 KB)
Chapter 26. Solvent Effects and Chemical Reactivity
V. Subramanian

Abstract - Hi-Res PDF (168 KB) - PDF w/links (175 KB)
Chapter 27. Conceptual Density Functional Theory
Paul Geerlings

Abstract - Hi-Res PDF (467 KB) - PDF w/links (477 KB)
Chapter 28. Aromaticity and Chemical Reactivity
Eduard Matito, Jordi Poater, Miquel Solà, Paul von Ragué Schleyer

Abstract - Hi-Res PDF (469 KB) - PDF w/links (534 KB)
Chapter 29. Multifold Aromaticity, Multifold Antiaromaticity, and Conﬂicting Aromaticity
Dmitry Yu. Zubarev, Alina P. Sergeeva, Alexander I. Boldyrev

Abstract - Hi-Res PDF (1108 KB) - PDF w/links (586 KB)
Chapter 30. Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems
Roman F. Nalewajski

Abstract - Hi-Res PDF (260 KB) - PDF w/links (281 KB)
Chapter 31. Predicting Chemical Reactivity and Bioactivity of Molecules from Structure
Subhash C. Basak, Denise Mills, Ramanathan Natarajan, Brian D. Gute

Abstract - Hi-Res PDF (213 KB) - PDF w/links (238 KB)
Chapter 32. Chemical Reactivity
Abhijit Chatterjee

Abstract - Hi-Res PDF (1265 KB) - PDF w/links (476 KB)
Chapter 33. Electronic Structure of Confined Atoms
Jorge Garza, Rubicelia Vargas, K. D. Sen

Abstract - Hi-Res PDF (350 KB) - PDF w/links (360 KB)
Chapter 34. Computation of Reactivity Indices
Frank De Proft, David J. Tozer

Abstract - Hi-Res PDF (669 KB) - PDF w/links (499 KB)
Color Plates

Abstract - Hi-Res PDF (6422 KB) - PDF w/links (1390 KB)