Extension and Parametrization of an Approximate Density Functional Method for Organic and Biomolecules [Elektronische Ressource] / Michael Gaus. Betreuer: M. Elstner

Extension and Parametrization of an Approximate Density Functional Method for Organic and Biomolecules [Elektronische Ressource] / Michael Gaus. Betreuer: M. Elstner

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Extension and Parametrization of an ApproximateDensity Functional Method for Organic andBiomoleculesZur Erlangung des akademischen Grades einesDOKTORS DER NATURWISSENSCHAFTEN(Dr. rer. nat.)Von derFakult at fur Chemie und BiowissenschaftenKarlsruher Institut fur Technologie (KIT) { Universit atsbereichgenehmigteDISSERTATIONvonMichael GausausWormsDekan: Prof. Dr. Stefan Br aseReferent: Prof. Dr. Marcus ElstnerKorreferent: Prof. Dr. Willem KlopperTag der mundlic hen Prufung: 15.07.2011Copyrights and PermissionsChapter 4 is reproduced in part with permission from Gaus, M.; Cui, Q.; Elstner, M. J.Chem. Theory Comput. 2011, 7, 931. Copyright 2011 American Chemical Society.Chapter 5 is reproduced in part with permission from Gaus, M.; Chou, C.-P.; Witek, H.;Elstner, M. J. Phys. Chem. A 2009, 113, 11866. Copyright 2009 American Chemical Society.Individual paragraphs of chapter 3 are reproduced with permission from Gaus, M.; Chou,C.-P.; Witek, H.; Elstner, M. J. Phys. Chem. A 2009, 113, 11866. Copyright 2009 AmericanChemical Society and Gaus, M.; Cui, Q.; Elstner, M. J. Chem. Theory Comput. 2011, 7,931. Copyright 2011 American Chemical Society.Druckjahr: 2011MICHAEL GAUSExtension and Parametrization of an Approximate Density Func-tional Method for Organic and BiomoleculesZusammenfassungDiese Arbeit befasst sich mit der Weiterentwicklung eines genaherten quantenchemi-schen Rechenverfahrens namens density functional tight binding\(DFTB).

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Published 01 January 2011
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Language English
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