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.
| Identifer | oai:union.ndltd.org:arizona.edu/oai:arizona.openrepository.com:10150/194295 |
| Date | January 2010 |
| Creators | Pavanello, Michele |
| Contributors | Adamowicz, Ludwik, Adamowicz, Ludwik, Adamowicz, Ludwik, Hruby, Victor, Salzman, Ron W., Visscher, Koen |
| Publisher | The University of Arizona. |
| Source Sets | University of Arizona |
| Language | English |
| Detected Language | English |
| Type | text, Electronic Dissertation |
| 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. |
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