Five Years in Theoretical and Computational Chemistry: From H3+ to DNA

Persistent Link:
http://hdl.handle.net/10150/194295
Title:
Five Years in Theoretical and Computational Chemistry: From H3+ to DNA
Author:
Pavanello, Michele
Issue Date:
2010
Publisher:
The University of Arizona.
Rights:
Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
Abstract:
The research described in this dissertation concerns two fields of theoretical chemistry: Part I concerns applications of Density Functional Theory, and part II high accuracy calculations within the Born-Oppenheimer approximation using explicitly correlated Gaussian functions.In the first part, after a brief introduction to Density Functional Theory and Hartree Fock methods, the candidate's research in Density Functional Theory is described in two chapters. One treats the charge transport in B-DNA, specifically (GC)$_N$ oligomers solvated by water. The second chapter treats the charge transfer between the Lithium atom and Fullerene-C$_{60}$ in the endohedral complex Li@C$_{60}$. In both applications Density Functional Theory was the central quantum mechanical technique that allowed the approaching of such large molecular systems.In the second part of this dissertation, the candidate's development of a FORTRAN code using explicitly correlated Gaussian functions within the Born-Oppenheimer approximation is presented.Every item of the author's research during his graduate studies has been published in co-authorship with the author's scientific advisor and other collaborators in peer-reviewed journals. A total of 8 scientific articles and one letter have been published by the author while at The University of Arizona.
Type:
text; Electronic Dissertation
Keywords:
DNA; Explicitly correlated methods; H3+; Variational
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Chemistry; Graduate College
Degree Grantor:
University of Arizona
Advisor:
Adamowicz, Ludwik
Committee Chair:
Adamowicz, Ludwik

Full metadata record

DC FieldValue Language
dc.language.isoENen_US
dc.titleFive Years in Theoretical and Computational Chemistry: From H3+ to DNAen_US
dc.creatorPavanello, Micheleen_US
dc.contributor.authorPavanello, Micheleen_US
dc.date.issued2010en_US
dc.publisherThe University of Arizona.en_US
dc.rightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.en_US
dc.description.abstractThe research described in this dissertation concerns two fields of theoretical chemistry: Part I concerns applications of Density Functional Theory, and part II high accuracy calculations within the Born-Oppenheimer approximation using explicitly correlated Gaussian functions.In the first part, after a brief introduction to Density Functional Theory and Hartree Fock methods, the candidate's research in Density Functional Theory is described in two chapters. One treats the charge transport in B-DNA, specifically (GC)$_N$ oligomers solvated by water. The second chapter treats the charge transfer between the Lithium atom and Fullerene-C$_{60}$ in the endohedral complex Li@C$_{60}$. In both applications Density Functional Theory was the central quantum mechanical technique that allowed the approaching of such large molecular systems.In the second part of this dissertation, the candidate's development of a FORTRAN code using explicitly correlated Gaussian functions within the Born-Oppenheimer approximation is presented.Every item of the author's research during his graduate studies has been published in co-authorship with the author's scientific advisor and other collaborators in peer-reviewed journals. A total of 8 scientific articles and one letter have been published by the author while at The University of Arizona.en_US
dc.typetexten_US
dc.typeElectronic Dissertationen_US
dc.subjectDNAen_US
dc.subjectExplicitly correlated methodsen_US
dc.subjectH3+en_US
dc.subjectVariationalen_US
thesis.degree.namePh.D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplineChemistryen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorAdamowicz, Ludwiken_US
dc.contributor.chairAdamowicz, Ludwiken_US
dc.contributor.committeememberAdamowicz, Ludwiken_US
dc.contributor.committeememberHruby, Victoren_US
dc.contributor.committeememberSalzman, Ron W.en_US
dc.contributor.committeememberVisscher, Koenen_US
dc.identifier.proquest10952en_US
dc.identifier.oclc659754868en_US
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