From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function
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DOI: 10.1021/acsomega.1c06540
Abstract: Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation.… read more here.
Keywords: fukui function; local softness; softness; softness fukui ... See more keywords