In computational chemistry, the Fukui function or frontier function is a function that describes the electron density in a frontier orbital, as a result of a small change in the total number of electrons.[1] 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.[2]
^IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "frontier function". doi:10.1351/goldbook.FT07039
^Ayers, P. W.; Yang, W.; Bartolotti, L. J. (2010). "18. Fukui Function". In Chatteraj, P. K. (ed.). Chemical Reactivity Theory: A DFT View(reprint). CRC Press. ISBN 9781420065435.
In computational chemistry, the Fukuifunction or frontier function is a function that describes the electron density in a frontier orbital, as a result...
Kenichi Fukui (福井 謙一, Fukui Ken'ichi, October 4, 1918 – January 9, 1998) was a Japanese chemist. He became the first person of East Asian ancestry to...
functionals have also been shown to reproduce chemically relevant Fukuifunctions better than they do the atomic densities. The first family of Minnesota...
establishing Hirshfeld population in the calculation of condensed Fukuifunctions, and developing the local hard-soft-acid-base principle for molecular...
density functional theory. He (with Parr) developed the concepts of the Fukuifunction, hardness, and softness in density functional theory. He also justified...
Fukui Fumimasa (June 6, 1934 - May 4, 2017) was a Japanese Buddhist scholar-monk, Sinology scholar and Tendai monk; he was a monk in the highest grade...
the manga series of the same title written by Shinya Umemura and Takumi Fukui and illustrated by Azychika. In December 2020, it was announced that the...
sodium-cooled fast reactor, located near the Tsuruga Nuclear Power Plant, Fukui Prefecture. Its name is a reference to Manjusri. Construction started in...
the zeros of the Riemann zeta function ζ ( s ) {\displaystyle \zeta (s)} are located. This function is an analytic function on the complex numbers. For...
and its bearing on sensory and locomotor abilities" (PDF). Memoir of the Fukui Prefectural Dinosaur Museum. 22: 1–12. Yang, Z.; Jiang, B.; Xu, J.; McNamara...
burglary. On 17 December, chairman John Rabe wrote a complaint to Kiyoshi Fukui, second secretary of the Japanese Embassy. The following is an excerpt:...
PMID 25032334 – via nap.edu. Mole, R. H. (1992). "ICRP and impairment of mental function following prenatal irradiation". Journal of Radiological Protection. 12...
University of Fukui (Japan) and University of Shanghai for Science and Technology (China), 22–25 November 2006, hosted by the University of Fukui (Japan),...
is a complex of DNA and protein found in eukaryotic cells. The primary function is to package long DNA molecules into more compact, denser structures....
Tadashi Fukui, directed by Seitaro Hara "Stake Life in the Desert of Death" (死の砂漠に命をかけろ, Shi no sabaku ni inochi wo kakero): written by Tadashi Fukui, directed...
Pathophysiology is a study which explains the function of the body as it relates to diseases and conditions. The pathophysiology of hypertension is an...
Inada) and by Doug Goodrich in the Funimation dub. Mozu is voiced by Miki Fukui and Aiko Hibi in the original Japanese version and by Morgan Garrett in...
intake manifold, a CVT transmission and optional 7-speed paddle shift function for FWD models; or a 5-speed automatic transmission that comes with AWD...
family of hormone/paracrine factors that are structurally related. The main function of ANP is causing a reduction in expanded extracellular fluid (ECF) volume...
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