The Application of Quantum Mechanics in Reactivity of Molecules

Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This b...

全面介绍

Saved in:

书目详细资料
其他作者:	Sousa, Sérgio F. (Editor)
格式:	本书章节
出版:	Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
主题:	Research & information: general Pyrophosphate electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor-acceptor systems partial electronic flows phase-current relations subsystem phases n/a
在线阅读:	Get Fullteks DOAB: description of the publication
标签:	添加标签没有标签, 成为第一个标记此记录!

因特网

Get Fullteks
DOAB: description of the publication

3rd Floor Main Library

持有资料详情 3rd Floor Main Library
索引号:	A1234.567
复印件 1	可用

The Application of Quantum Mechanics in Reactivity of Molecules

因特网

3rd Floor Main Library

相似书籍