A regioselectivity descriptor based on atomic Weizsäcker kinetic energy
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DOI: 10.1016/j.cplett.2021.138455
Abstract: Abstract Based on DFT and AIM frameworks, the variation of atomic Weizsacker kinetic energy during the electron exchange, ∂ T WA ∂ N ν ( r ) , is used for describing the regioselectivity of… read more here.
Keywords: atomic weizs; kinetic energy; regioselectivity descriptor; based atomic ... See more keywords