The Application of Quantum Mechanics in Reactivity of Molecules

• Andere auteurs: Sousa, Sérgio F. (Redacteur)
• Formaat: Elektronisch Hoofdstuk
• Taal: Engels
• Gepubliceerd in: Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
• Onderwerpen: 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
• Online toegang: DOAB: download the publication; DOAB: description of the publication

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...