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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 ...
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.
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 .
R is a programming language for statistical computing and data visualization. It has been adopted in the fields of data mining, bioinformatics and data analysis. [9] The core R language is augmented by a large number of extension packages, containing reusable code, documentation, and sample data. R software is open-source and free software.
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 ...
RStudio IDE (or RStudio) is an integrated development environment for R, a programming language for statistical computing and graphics. It is available in two formats: RStudio Desktop is a regular desktop application while RStudio Server runs on a remote server and allows accessing RStudio using a web browser.
OpenML: [494] Web platform with Python, R, Java, and other APIs for downloading hundreds of machine learning datasets, evaluating algorithms on datasets, and benchmarking algorithm performance against dozens of other algorithms. PMLB: [495] A large, curated repository of benchmark datasets for evaluating supervised machine learning algorithms ...
The FEniCS Project is a collection of free and open-source software components with the common goal to enable automated solution of differential equations.The components provide scientific computing tools for working with computational meshes, finite-element variational formulations of ordinary and partial differential equations, and numerical linear algebra.