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Browsing Chemistry & Biochemistry by Author "Merino, Gabriel"

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Efficient evaluation of analytic Fukui functions 

Flores-Moreno, Roberto; Melin, Junia; Ortiz, J.V.; Merino, Gabriel (2021-01-26)
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the ...