TY - BOOK ID - 133984065 TI - The Application of Quantum Mechanics in Reactivity of Molecules PY - 2021 PB - Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute DB - UniCat KW - Research & information: general 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 KW - donor-acceptor systems KW - phase-current relations UR - https://www.unicat.be/uniCat?func=search&query=sysid:133984065 AB - 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. ER -