Articles with "weighted fukui" as a keyword



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Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function

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Published in 2017 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.24699

Abstract: The prediction of reactivity is one of the long‐standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the proposal of different reactivity… read more here.

Keywords: orbital weighted; simple effective; chemistry; reactivity ... See more keywords