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The charge sensitivity analysis, based upon the hardness/softness concepts and the chemical potential (electronegativity) equalization principle established within the density functional theory, is used as a diagnostic tool for probing trends in the chemical reactivity of large molecular systems. The new criteria are reviewed with special emphasis on two-reactant reactivity concepts, which explicitly...
Chemical reactivity theory, in its evolution from its earliest empirical beginnings to its current level of sophistication has had an immense impact on chemistry. In work of Parr and collaborators in the 1980s, the theory was grounded in a rigorous formulation of many-body theory and density functional theory, and its richness and promise were made manifest in contemporaneous work by Nalewajski and...
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