| Contenu : |
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. |
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