TY  - GEN
AU  - Sousa,Sérgio F.
AU  - Sousa,Sérgio F.
TI  - The Application of Quantum Mechanics in Reactivity of Molecules
SN  - books978-3-0365-0659-3
PY  - 2021///
CY  - Basel, Switzerland
PB  - MDPI - Multidisciplinary Digital Publishing Institute
KW  - Research & information: general
KW  - bicssc
KW  - Pyrophosphate
KW  - electronic structure
KW  - mechanical properties
KW  - optical properties
KW  - first-principles calculations
KW  - chemical reactivity theory
KW  - HSAB principle
KW  - information theory
KW  - quantum mechanics
KW  - regional complementarity rule
KW  - virial theorem
KW  - free radical scavengers
KW  - antioxidants
KW  - fluoxetine
KW  - depressive disorder
KW  - major
KW  - oxidative stress
KW  - DFT calculations
KW  - reactive oxygen species
KW  - porphyrins, density functional theory
KW  - DFT
KW  - surfaces
KW  - self-assembly
KW  - scanning tunneling microscopy
KW  - dispersion
KW  - nanostructures
KW  - solid state
KW  - condensed phase
KW  - [NiFeSe] hydrogenase
KW  - quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations
KW  - vibrational frequency analyses
KW  - Fourier transform infrared (FTIR) frequencies
KW  - Quercetin molecule
KW  - conformational mobility
KW  - hydroxyl group
KW  - transition state
KW  - concerted rotation of the hydroxyl groups
KW  - quantum-chemical calculations
KW  - quantum technology
KW  - chemical kinetics
KW  - reaction rate
KW  - RRKM theory
KW  - master equation
KW  - coordination complexes
KW  - donor–acceptor systems
KW  - partial electronic flows
KW  - phase–current relations
KW  - subsystem phases
KW  - n/a
N1  - Open Access
N2  - 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
UR  - https://mdpi.com/books/pdfview/book/3524
UR  - https://directory.doabooks.org/handle/20.500.12854/68504
ER  -