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...

Descripción completa

Detalles Bibliográficos
Otros Autores:	Sousa, Sérgio F. (Editor )
Formato:	Libro electrónico
Idioma:	Inglés
Publicado:	Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
Materias:	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
Ver en Biblioteca Universitat Ramon Llull:	https://discovery.url.edu/permalink/34CSUC_URL/1im36ta/alma991009655015606719