LEADER 03415nam 2200925z- 450 001 9910557762903321 005 20210501 035 $a(CKB)5400000000045732 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/68504 035 $a(oapen)doab68504 035 $a(EXLCZ)995400000000045732 100 $a20202105d2021 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aThe Application of Quantum Mechanics in Reactivity of Molecules 210 $aBasel, Switzerland$cMDPI - Multidisciplinary Digital Publishing Institute$d2021 215 $a1 online resource (182 p.) 311 08$a3-0365-0658-6 311 08$a3-0365-0659-4 330 $aOver 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. 606 $aResearch & information: general$2bicssc 610 $a[NiFeSe] hydrogenase 610 $aantioxidants 610 $achemical kinetics 610 $achemical reactivity theory 610 $aconcerted rotation of the hydroxyl groups 610 $acondensed phase 610 $aconformational mobility 610 $acoordination complexes 610 $adepressive disorder 610 $aDFT 610 $aDFT calculations 610 $adispersion 610 $adonor-acceptor systems 610 $aelectronic structure 610 $afirst-principles calculations 610 $afluoxetine 610 $aFourier transform infrared (FTIR) frequencies 610 $afree radical scavengers 610 $aHSAB principle 610 $ahydroxyl group 610 $ainformation theory 610 $amajor 610 $amaster equation 610 $amechanical properties 610 $an/a 610 $ananostructures 610 $aoptical properties 610 $aoxidative stress 610 $apartial electronic flows 610 $aphase-current relations 610 $aporphyrins, density functional theory 610 $aPyrophosphate 610 $aquantum mechanics 610 $aquantum mechanics (QM)/molecular mechanics (MM), geometry optimizations 610 $aquantum technology 610 $aquantum-chemical calculations 610 $aQuercetin molecule 610 $areaction rate 610 $areactive oxygen species 610 $aregional complementarity rule 610 $aRRKM theory 610 $ascanning tunneling microscopy 610 $aself-assembly 610 $asolid state 610 $asubsystem phases 610 $asurfaces 610 $atransition state 610 $avibrational frequency analyses 610 $avirial theorem 615 7$aResearch & information: general 700 $aSousa$b Se?rgio F$4edt$01277612 702 $aSousa$b Se?rgio F$4oth 906 $aBOOK 912 $a9910557762903321 996 $aThe Application of Quantum Mechanics in Reactivity of Molecules$93036318 997 $aUNINA