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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 ...
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 .
Most, if not all, of the fossil specimens collected from the Kitadani Formation are reposited at the Fukui Prefectural Dinosaur Museum. [3] The Kitadani Formation is a unit within the Tetori Group, a major sequence of Lower Cretaceous rocks that is distributed across Fukui, Ishikawa, and Gifu prefectures of western-central Honshu.
The first family of Minnesota functionals, published in 2005, is composed by: M05: [13] Global hybrid functional with 28% HF exchange. M05-2X [14] Global hybrid functional with 56% HF exchange.
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"The f+ function represents the initial stage of a reaction in which the molecule of interest acts as an electrophile. The f- function, on the other hand, represents the initial stage of a reaction in which the molecule of interest acts as nucleophile." 129.82.95.87 16:12, 18 May 2023 (UTC)
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