The Application of Quantum Mechanics in Reactivity of Molecules

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...

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Bibliographic Details
Other Authors: Sousa, Sérgio F. (Editor)
Format: Book Chapter
Published: Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
Subjects:
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
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