Results 251 to 260 of about 487,810 (325)
Mechanistic insights into the (3 + 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate <i>via</i> bond evolution theory. [PDF]
RSC AdvChellegui M +7 more
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Low-oxidation state dirhodium complex produced by four-electron reduction of dirhodium(ii) complex supported by a flexible macrocyclic ligand. [PDF]
Chem SciYan L +6 more
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On the Foundations of Chemical Reactivity Theory
The Journal of Physical Chemistry A, 2007 In formulating chemical-reactivity theory (CRT) so as to give it a deep foundation in density-functional theory (DFT), Parr, his collaborators, and subsequent workers have introduced reactivity indices as properties of isolated reactants, some of which are in apparent conflict with the underlying DFT. Indices which are first derivatives with respect to
Morrel H, Cohen, Adam, Wasserman
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CHEMICAL REACTIVITY THEORY—ITS PRAGMATISM AND BEYOND
Pure and Applied Chemistry, 1982 Abstract
K. Fukui
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2009
How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
P. Chattaraj
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How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
P. Chattaraj
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Chemical reactivity from a conceptual density functional theory perspective
Journal of the Indian Chemical Society, 2021Abstract Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability, Fukui functions, and local philicity.
Ranita Pal, Pratim Kumar Chattaraj
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1975
From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
K. Fukui
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From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
K. Fukui
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On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
Journal of Statistical Physics, 2006zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Cohen, Morrel H., Wasserman, Adam
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Physical Chemistry Chemical Physics, 2017
From the definition of a local chemical potential, well-behaved expressions for the local hardness and the dual descriptors are derived.
Marco Franco-Pérez +3 more
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From the definition of a local chemical potential, well-behaved expressions for the local hardness and the dual descriptors are derived.
Marco Franco-Pérez +3 more
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