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Autore: |
Sousa Sérgio F
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Titolo: |
The Application of Quantum Mechanics in Reactivity of Molecules
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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 |
Opac: | Controlla la disponibilità qui |