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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 ...
Simulink is a MATLAB-based graphical programming environment for modeling, simulating and analyzing multidomain dynamical systems. Its primary interface is a graphical block diagramming tool and a customizable set of block libraries. It offers tight integration with the rest of the MATLAB environment and can either drive MATLAB or be scripted ...
The short MATLAB script below illustrates how a complete flow around a cylinder computational fluid dynamics (CFD) benchmark problem can be defined and solved with the FEATool m-script functions (including geometry, grid generation, problem definition, solving, and postprocessing all in a few lines of code).
Octave programs consist of a list of function calls or a script. The syntax is matrix-based and provides various functions for matrix operations. It supports various data structures and allows object-oriented programming. [26] Its syntax is very similar to MATLAB, and careful programming of a script will allow it to run on both Octave and ...
10.1: 2016-11-14: Proprietary commercial software: Paid: Windows, Linux: deal.II: Comprehensive set of tools for finite element codes, scaling from laptops to clusters with 100,000+ cores. Written in C++, it supports all widely used finite element types, serial and parallel meshes, and h and hp adaptivity.
The test functions used to evaluate the algorithms for MOP were taken from Deb, [4] Binh et al. [5] and Binh. [6] The software developed by Deb can be downloaded, [ 7 ] which implements the NSGA-II procedure with GAs, or the program posted on Internet, [ 8 ] which implements the NSGA-II procedure with ES.
DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.