Benutzerdefiniertes Cover
The Application of Quantum Mechanics in Reactivity of Molecules
Resource type: Ressourcentyp: Buch (Online)Buch (Online)Sprache: Englisch Verlag: Basel, Switzerland : MDPI - Multidisciplinary Digital Publishing Institute, 2021Beschreibung: 1 Online-Ressource (182 p.)ISBN:- 9783036506586
- 9783036506593
- 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
- n/a
Dieser Titel hat keine Exemplare
Open Access. Unrestricted online access star
Creative Commons https://creativecommons.org/licenses/by/4.0 cc
English