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The Application of Quantum Mechanics in Reactivity of Molecules
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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.
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Keywords
- 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
- Reference, information & interdisciplinary subjects
- regional complementarity rule
- Research & information: general
- RRKM theory
- scanning tunneling microscopy
- self-assembly
- Solid State
- subsystem phases
- Surfaces
- thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
- transition state
- vibrational frequency analyses
- virial theorem
- [NiFeSe] hydrogenase
Links
DOI: 10.3390/books978-3-0365-0659-3Editions