03415nam 2200925z- 450 991055776290332120210501(CKB)5400000000045732(oapen)https://directory.doabooks.org/handle/20.500.12854/68504(oapen)doab68504(EXLCZ)99540000000004573220202105d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierThe Application of Quantum Mechanics in Reactivity of MoleculesBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 online resource (182 p.)3-0365-0658-6 3-0365-0659-4 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.Research & information: generalbicssc[NiFeSe] hydrogenaseantioxidantschemical kineticschemical reactivity theoryconcerted rotation of the hydroxyl groupscondensed phaseconformational mobilitycoordination complexesdepressive disorderDFTDFT calculationsdispersiondonor-acceptor systemselectronic structurefirst-principles calculationsfluoxetineFourier transform infrared (FTIR) frequenciesfree radical scavengersHSAB principlehydroxyl groupinformation theorymajormaster equationmechanical propertiesn/ananostructuresoptical propertiesoxidative stresspartial electronic flowsphase-current relationsporphyrins, density functional theoryPyrophosphatequantum mechanicsquantum mechanics (QM)/molecular mechanics (MM), geometry optimizationsquantum technologyquantum-chemical calculationsQuercetin moleculereaction ratereactive oxygen speciesregional complementarity ruleRRKM theoryscanning tunneling microscopyself-assemblysolid statesubsystem phasessurfacestransition statevibrational frequency analysesvirial theoremResearch & information: generalSousa Sérgio Fedt1277612Sousa Sérgio FothBOOK9910557762903321The Application of Quantum Mechanics in Reactivity of Molecules3036318UNINA