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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
Main Author: Sousa, Sérgio F.
Format: eBook
Language:English
Published: Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
Subjects:
Information Theory
Concerted Rotation Of The Hydroxyl Groups
Major
N/a
Dft
Pyrophosphate
Dispersion
Antioxidants
Free Radical Scavengers
Self-assembly
Condensed Phase
Conformational Mobility
Transition State
Chemical Reactivity Theory
Scanning Tunneling Microscopy
Master Equation
Phase-current Relations
Regional Complementarity Rule
Quantum Mechanics
[nifese] Hydrogenase
Subsystem Phases
Reaction Rate
Vibrational Frequency Analyses
Reactive Oxygen Species
Research & Information: General / Bicssc
Quantum Technology
Hsab Principle
Surfaces
Fluoxetine
Rrkm Theory
Quantum Mechanics (qm)/molecular Mechanics (mm), Geometry Optimizations
Nanostructures
Coordination Complexes
Partial Electronic Flows
First-principles Calculations
Donor-acceptor Systems
Hydroxyl Group
Oxidative Stress
Optical Properties
Quercetin Molecule
Mechanical Properties
Fourier Transform Infrared (ftir) Frequencies
Quantum-chemical Calculations
Porphyrins, Density Functional Theory
Chemical Kinetics
Virial Theorem
Dft Calculations
Solid State
Depressive Disorder
Electronic Structure
Online Access:
Collection: Directory of Open Access Books - Collection details see MPG.ReNa
Description
Summary: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.
Item Description:Creative Commons (cc), https://creativecommons.org/licenses/by/4.0/
Physical Description:1 electronic resource (182 p.)
ISBN:9783036506593
9783036506586
books978-3-0365-0659-3

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