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dc.contributor.authorHargis, Jacqueline Connie
dc.date.accessioned2014-03-04T19:59:09Z
dc.date.available2014-03-04T19:59:09Z
dc.date.issued2011-05
dc.identifier.otherhargis_jacqueline_c_201105_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/hargis_jacqueline_c_201105_phd
dc.identifier.urihttp://hdl.handle.net/10724/27150
dc.description.abstractDensity functional theory is used to delve into a variety of biological systems that possess non-covalent interactions. Non-covalent interactions are known to be difficult to examine using theoretical methods. Ab initio methods can be used to benchmark density functionals, therefore accuracy can be obtained for systems of a certain chemical nature. Works studied here possess intramolecular hydrogen bonding, intermolecular hydrogen bonding, and pi-pi interactions. The remarkably short intramolecular hydrogen bond of malonaldehyde, the mechanistic nature of the double proton transfer in the formamide dimer, and the intercalation of a benzo[a]pyrene diol epoxide into DNA are examined.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectDensity Functional Theory, Hydrogen Bonding, Benchmarking, pi-pi interactions, non-covalent interactions, DNA, malonaldehyde, formamide dimer
dc.titleBenchmarking density functional theory and its applications to non-covalent interactions in biological systems
dc.typeDissertation
dc.description.degreePhD
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeGeoffrey D. Smith
dc.description.committeeNigel Adams


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