The Application of Quantum Mechanics in Reactivity of Molecules

• Autore: Sousa Sérgio F
• Pubblicazione: Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021
• Descrizione fisica: 1 online resource (182 p.)
• Soggetto topico: Research & information: general
• Soggetto non controllato: [NiFeSe] hydrogenase; antioxidants; chemical kinetics; chemical reactivity theory; concerted rotation of the hydroxyl groups; condensed phase; conformational mobility; coordination complexes; depressive disorder; DFT; DFT calculations; dispersion; donor-acceptor systems; electronic structure; first-principles calculations; fluoxetine; Fourier transform infrared (FTIR) frequencies; free radical scavengers; HSAB principle; hydroxyl group; information theory; major; master equation; mechanical properties; n/a; nanostructures; optical properties; oxidative stress; partial electronic flows; phase-current relations; porphyrins, density functional theory; Pyrophosphate; quantum mechanics; quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations; quantum technology; quantum-chemical calculations; Quercetin molecule; reaction rate; reactive oxygen species; regional complementarity rule; RRKM theory; scanning tunneling microscopy; self-assembly; solid state; subsystem phases; surfaces; transition state; vibrational frequency analyses; virial theorem
• Persona (resp. second.): SousaSérgio F
• Sommario/riassunto: 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 book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.
• Titolo autorizzato: The Application of Quantum Mechanics in Reactivity of Molecules
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910557762903321
• Lo trovi qui: Univ. Federico II