Browsing Department of Chemistry by Subject "Fukui potential"

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Hardness potential derivatives and their relation to Fukui indices

Roy, Ram Kinkar (Wiley, 2012-11-23)

A simple as well as easy to compute formalism of hardness potential (originally defined by Parr and Gazquez, J. Phys. Chem., 1993, 97, 3939) is presented. Use of hardness potential formally resolves the N-dependence problem ...
On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules

Roy, Ram Kinkar (RSC, 2014)

In the present study, trends of electronic contribution to molecular electrostatic potential [Vel([r with combining macron])r=0], Fukui potential [v+f|r=0 and v−f|r=0] and hardness potential derivatives [Δ+h(k) and Δ−h(k)] ...

Now showing items 1-2 of 2

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