Excitation energies and properties of large molecules from ab-initio calculations [Elektronische Ressource] / vorgelegt von Danylo Kats
147 Pages
English

Excitation energies and properties of large molecules from ab-initio calculations [Elektronische Ressource] / vorgelegt von Danylo Kats

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ExcitationEnergiesandPropertiesofLargeMoleculesfromab-initioCalculationsDissertationzurErlangungdesDoktorgrades derNaturwissenschaften (Dr. rer. nat.)derFakulta¨t-ChemieundPharmazie-derUniversita¨tRegensburgvorgelegtvonDanyloKatsausRegensburgRegensburg 2010Promotionsgesuch eingereichtam: 25.01.2010Tagdeskolloquiums: 18.03.2010DieseArbeitwurdeeingeleitetvon: Prof. Dr. MartinSchu¨tzPromotionsausschussVorsitzender: Prof. Dr. Hans-AchimWagenknechtErstgutachter: Prof. Dr. MartinSchu¨tzZweitgutachter: Dr. TatianaKoronaDrittpru¨fer: Prof. Dr. BernhardDickDieErgebnissedieserArbeitsindbereitsvero¨ffentlichtworden:Chapter2D.Kats,T.KoronaandM.Schu¨tz”LocalCC2electronicexcitation energiesforlargemoleculeswithdensityfitting”TheJournalofChemicalPhysics125,104106(2006),doi: 10.1063/1.2339021Chapter3D.Kats,T.KoronaandM.Schu¨tz”Transitionstrengths andfirst-order propertiesofexcitedstatesfromlocalcoupledclusterCC2responsetheorywithdensityfitting”TheJournalofChemicalPhysics127,064107(2007),doi: 10.1063/1.2755778Chapter4D.Kats,D.UsvyatandM.Schu¨tz”OntheuseoftheLaplacetransform inlocalcorrelation methods”PhysicalChemistryChemicalPhysics10,3430(2008),doi: 10.1039/b802993hChapter5D.Kats,D.Usvyat,S.Loibl,T.MerzandM.Schu¨tz”Commenton’Minimaxapproximation forthedecompositionofenergydenominatorsinLaplace-transformedMøller-Plessetperturbationtheories’[J.Chem. Phys. 129,044112(2008)]”TheJournalofChemicalPhysics130,127101(2009),doi: 10.1063/1.

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Published 01 January 2010
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