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The condensed Fukui function or condensed reactivity indicator is the same idea, but applied to an atom within a molecule, rather than a point in three-dimensional space. The Fukui function allows one to predict, using density functional theory , where the most electrophilic and nucleophilic sites of a molecule are.
Yang's main contributions to theoretical chemistry range from fundamental theory to applications of density functional theory. He (with Parr) developed the concepts of the Fukui function, [1] hardness, and softness [2] in density functional theory. He also justified the theoretical ground of potential functional (as in Optimized-Effective ...
This response function is important as the reaction of two components A and B involving a transfer of electrons will depend on the responsiveness of the electron density to electron donation or acceptance, i.e. the derivative of the Fukui function () = (). In fact, from a simplistic viewpoint, the dual descriptor function gives a readout on the ...
Fukui's own work looked at the frontier orbitals, and in particular the effects of the highest occupied molecular orbital and the lowest unoccupied molecular orbital on reaction mechanisms, which led to it being called frontier molecular orbital theory (FMO theory).
He has developed a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations to calculate non-linear properties. He has also made contributions in the area of reactivity descriptors; he established Hirshfeld population in the calculation of Fukui functions and developed the local hard-soft-acid-base ...
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It helps improve vision, digestion and heart function, as well as sustaining healthy pregnancy and fetal development for cats. Healthy fats in eggs – such as omega-3 and omega-6 fatty acids ...
Kenichi Fukui (福井 謙一, Fukui Ken'ichi, October 4, 1918 – January 9, 1998) was a Japanese chemist. [1] He became the first person of East Asian ancestry to be awarded the Nobel Prize in Chemistry when he won the 1981 prize with Roald Hoffmann, for their independent investigations into the mechanisms of chemical reactions.