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The Fukui function is named after Kenichi Fukui, who investigated the frontier orbitals described by the function, specifically the HOMO and LUMO. [3] Fukui functions are related in part to the frontier molecular orbital theory (also known as the Fukui theory of reactivity and selection, also developed by Kenichi Fukui) which discusses how nucleophiles attack the HOMO while at the same time ...
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 ...
In 1952, Kenichi Fukui published a paper in the Journal of Chemical Physics titled "A molecular theory of reactivity in aromatic hydrocarbons." [1] Though widely criticized at the time, he later shared the Nobel Prize in Chemistry with Roald Hoffmann for his work on reaction mechanisms.
The Minnesota functionals are available in a large number of popular quantum chemistry computer programs, and can be used for traditional quantum chemistry and solid-state physics calculations. These functionals are based on the meta-GGA approximation , i.e. they include terms that depend on the kinetic energy density, and are all based on ...
To produce simple poles on boson frequencies =, either of the following two types of Matsubara weighting functions can be chosen () = = = (+ ()),() = = (),depending on which half plane the convergence is to be controlled in. () controls the convergence in the left half plane (Re z < 0), while () controls the convergence in the right half plane (Re z > 0).
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 .