The Resource Chemical reactivity theory : a density functional view, edited by Pratim Kumar Chattaraj

Chemical reactivity theory : a density functional view, edited by Pratim Kumar Chattaraj

Label
Chemical reactivity theory : a density functional view
Title
Chemical reactivity theory
Title remainder
a density functional view
Statement of responsibility
edited by Pratim Kumar Chattaraj
Contributor
Subject
Language
eng
Action
committed to retain for EAST
Cataloging source
DLC
Illustrations
  • illustrations
  • plates
Index
index present
LC call number
QD462.6.D45
LC item number
C44 2009
Literary form
non fiction
Nature of contents
bibliography
http://library.link/vocab/relatedWorkOrContributorName
Chattaraj, Pratim Kumar
http://library.link/vocab/subjectName
  • Density functionals
  • Electron distribution
  • Chemical reaction, Conditions and laws of
  • Dichtefunktionalformalismus
  • Reaktivität
  • Chemische reacties
  • Density function theory
  • Ladingsoverdracht
  • Chemical reaction, Conditions and laws of
  • Density functionals
  • Electron distribution
Label
Chemical reactivity theory : a density functional view, edited by Pratim Kumar Chattaraj
Instantiates
Publication
Bibliography note
Includes bibliographical references and index
Contents
How I came about working in conceptual DFT / Robert G. Parr -- Chemical reactivity concepts in density functional theory / José L. Gázquez -- Quantum chemistry of bonding and interactions / P. Kolandaivel, P. Venuvanalingam, and G. Narahari Sastry -- Concepts in electron density / B.M. Deb -- Atoms and molecules: a momentum space perspective / Shridhar R. Gadre and P. Balanarayan -- Time-dependant density functional theory of many-electron systems / Swapan K. Ghosh --Exchange-correlation potential of Kohn-Sham theory: a physical perspective / Manoj K. Harbola -- Time-dependant density functional theory from a Bohmian perspective / Ángel S. Sanz ... [et al.] -- Time-independent theories for a single excited state / Á. Nagy, M. Levy, and Paul W. Ayers -- Spin-polarized density functional theory: chemical reactivity / Rubicelia Vargas and Marcelo Galván -- Hardness of closed systems / Ralph G. Pearson -- Fukui function and local softness as reactivity descriptors / Asit K. Chandra and Minh Tho Nguyen -- Electrophilicity / Shubin Liu -- Application of density functional theory in organometallic complexes: a case study of Cp2M fragment (M=Ti, Zr) in C-C coupling and decoupling reactions / Susmita De and Eluvathingal D. Jemmis -- Atoms in molecules and population analysis / Patrick Bultinck and Paul Popelier -- Molecular quantum similarity / Patrick Bultinck, Sofie Van Damme, and Ramon Carbó-Dorca -- The electrostatic potential as a guide to molecular interactive behavior / Peter Politzer and Jane S. Murray -- Fukui function / Paul W. Ayers, Weitao Yang, and Libero J. Bartolotti -- Shape function / Paul W. Ayers and Andrés Cedillo -- An introduction to the electron localization function / P. Fuentealba, D. Guerra, and A. Savin -- Reaction force: a rigorously defined approach to analyzing chemical and physical processes / Alejandro Toro-Labbé ... [et al.] -- Characterization of changes in chemical reactions by bond order and valence indices / György Lendvay -- Variation of local reactivity during molecular vibrations, internal rotations, and chemical reactions / S. Giri, D.R. Roy, and P.K. Chattaraj -- Reactivity and polarizability responses / Patrick Senet -- External field effects and chemical reactivity / Rahul Kar and Sourav Pal -- Solvent effects and chemical reactivity / V. Subramanian -- Conceptual density functional theory: toward an alternative understanding of noncovalent interactions / Paul Geerlings -- Aromaticity and chemical reactivity / Eduard Matito ... [et al.] -- Multifold aromaticity, multifold antiaromaticity, and conflicting aromaticity: implications for stability and reactivity of clusters / Dmitry Yu. Zubarev, Alina P. Sergeeva, and Alexander I. Boldyrev -- Probing the coupling between electronic and geometric structure of open and closed molecular systems / Roman F. Nalewajski -- Predicting chemical reactivity and bioactivity of molecules from structure / Subhash C. Basak ... [et al.] -- Chemical reactivity: industrial application / Abhijit Chatterjee -- Electronic structure of confined atoms / Jorge Garza, Rubicelia Vargas, and K.D. Sen -- Computation of reactivity indices: integer discontinuity and temporary anions / Frank De Proft and David J. Tozer
Dimensions
25 cm.
Extent
xvii, 576 p., [16] p. of plates
Isbn
9781420065435
Isbn Type
(hardcover : alk. paper)
Lccn
2008054117
Other physical details
ill. (some col.)
System control number
  • (OCoLC)267212136
  • (OCoLC)ocn267212136
Label
Chemical reactivity theory : a density functional view, edited by Pratim Kumar Chattaraj
Publication
Bibliography note
Includes bibliographical references and index
Contents
How I came about working in conceptual DFT / Robert G. Parr -- Chemical reactivity concepts in density functional theory / José L. Gázquez -- Quantum chemistry of bonding and interactions / P. Kolandaivel, P. Venuvanalingam, and G. Narahari Sastry -- Concepts in electron density / B.M. Deb -- Atoms and molecules: a momentum space perspective / Shridhar R. Gadre and P. Balanarayan -- Time-dependant density functional theory of many-electron systems / Swapan K. Ghosh --Exchange-correlation potential of Kohn-Sham theory: a physical perspective / Manoj K. Harbola -- Time-dependant density functional theory from a Bohmian perspective / Ángel S. Sanz ... [et al.] -- Time-independent theories for a single excited state / Á. Nagy, M. Levy, and Paul W. Ayers -- Spin-polarized density functional theory: chemical reactivity / Rubicelia Vargas and Marcelo Galván -- Hardness of closed systems / Ralph G. Pearson -- Fukui function and local softness as reactivity descriptors / Asit K. Chandra and Minh Tho Nguyen -- Electrophilicity / Shubin Liu -- Application of density functional theory in organometallic complexes: a case study of Cp2M fragment (M=Ti, Zr) in C-C coupling and decoupling reactions / Susmita De and Eluvathingal D. Jemmis -- Atoms in molecules and population analysis / Patrick Bultinck and Paul Popelier -- Molecular quantum similarity / Patrick Bultinck, Sofie Van Damme, and Ramon Carbó-Dorca -- The electrostatic potential as a guide to molecular interactive behavior / Peter Politzer and Jane S. Murray -- Fukui function / Paul W. Ayers, Weitao Yang, and Libero J. Bartolotti -- Shape function / Paul W. Ayers and Andrés Cedillo -- An introduction to the electron localization function / P. Fuentealba, D. Guerra, and A. Savin -- Reaction force: a rigorously defined approach to analyzing chemical and physical processes / Alejandro Toro-Labbé ... [et al.] -- Characterization of changes in chemical reactions by bond order and valence indices / György Lendvay -- Variation of local reactivity during molecular vibrations, internal rotations, and chemical reactions / S. Giri, D.R. Roy, and P.K. Chattaraj -- Reactivity and polarizability responses / Patrick Senet -- External field effects and chemical reactivity / Rahul Kar and Sourav Pal -- Solvent effects and chemical reactivity / V. Subramanian -- Conceptual density functional theory: toward an alternative understanding of noncovalent interactions / Paul Geerlings -- Aromaticity and chemical reactivity / Eduard Matito ... [et al.] -- Multifold aromaticity, multifold antiaromaticity, and conflicting aromaticity: implications for stability and reactivity of clusters / Dmitry Yu. Zubarev, Alina P. Sergeeva, and Alexander I. Boldyrev -- Probing the coupling between electronic and geometric structure of open and closed molecular systems / Roman F. Nalewajski -- Predicting chemical reactivity and bioactivity of molecules from structure / Subhash C. Basak ... [et al.] -- Chemical reactivity: industrial application / Abhijit Chatterjee -- Electronic structure of confined atoms / Jorge Garza, Rubicelia Vargas, and K.D. Sen -- Computation of reactivity indices: integer discontinuity and temporary anions / Frank De Proft and David J. Tozer
Dimensions
25 cm.
Extent
xvii, 576 p., [16] p. of plates
Isbn
9781420065435
Isbn Type
(hardcover : alk. paper)
Lccn
2008054117
Other physical details
ill. (some col.)
System control number
  • (OCoLC)267212136
  • (OCoLC)ocn267212136

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