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 electronic resource (182 p.)
• Soggetto topico: Research & information: general
• Soggetto non controllato: 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
• 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