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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 ...
List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...
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 ...
Microsoft Excel is a spreadsheet editor developed by Microsoft for Windows, macOS, Android, iOS and iPadOS.It features calculation or computation capabilities, graphing tools, pivot tables, and a macro programming language called Visual Basic for Applications (VBA).
Maple, a general-purpose commercial mathematics software package. Mathcad offers a WYSIWYG interface and the ability to generate publication-quality mathematical equations. Mathematica offers numerical evaluation, optimization and visualization of a very wide range of numerical functions. It also includes a programming language and computer ...
This is a list of open-source software to be used for high-order mathematical calculations. This software has played an important role in the field of mathematics. [1] Open-source software in mathematics has become pivotal in education because of the high cost of textbooks. [2]
LibreOffice Calc is the spreadsheet component of the LibreOffice software package. [6] [7]After forking from OpenOffice.org in 2010, LibreOffice Calc underwent a massive re-work of external reference handling to fix many defects in formula calculations involving external references, and to boost data caching performance, especially when referencing large data ranges.
The operating systems the software can run on natively (without emulation).Android and iOS apps can be optimized for Chromebooks and iPads which run the operating systems ChromeOS and iPadOS respectively, the operating optimizations include things like multitasking capabilities, large and multi-display support, better keyboard and mouse support.