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AbstractIn our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for… Continue Reading
AbstractA justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band… Continue Reading
Developing a mathematical approach to the local hard/soft acid/base principle requires an unambiguous definition for the local hardness. One such quantity, which has aroused significant interest in… Continue Reading