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Five years of theoretical and comput...

Pavanello, Michele.

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Five years of theoretical and computational chemistry: From H3+ to DNA.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Five years of theoretical and computational chemistry: From H3+ to DNA./
Author:	Pavanello, Michele.
Description:	117 p.
Notes:	Source: Dissertation Abstracts International, Volume: 71-06, Section: B, page: 3697.
Contained By:	Dissertation Abstracts International71-06B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3404209
ISBN:	9781124007632

Five years of theoretical and computational chemistry: From H3+ to DNA.
Pavanello, Michele.

Five years of theoretical and computational chemistry: From H3+ to DNA. - 117 p.

Source: Dissertation Abstracts International, Volume: 71-06, Section: B, page: 3697.

Thesis (Ph.D.)--The University of Arizona, 2010.

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.

ISBN: 9781124007632Subjects--Topical Terms:

560527
Chemistry, Physical.

Five years of theoretical and computational chemistry: From H3+ to DNA.
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020 $a 9781124007632
035 $a (UMI)AAI3404209
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100 1 $a Pavanello, Michele. $3 1683873
245 1 0 $a Five years of theoretical and computational chemistry: From H3+ to DNA.
300 $a 117 p.
500 $a Source: Dissertation Abstracts International, Volume: 71-06, Section: B, page: 3697.
500 $a Adviser: Ludwik Adamowicz.
502 $a Thesis (Ph.D.)--The University of Arizona, 2010.
520 $a 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.
520 $a 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-C60 in the endohedral complex Li C60. In both applications Density Functional Theory was the central quantum mechanical technique that allowed the approaching of such large molecular systems.
520 $a 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.
520 $a 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.
590 $a School code: 0009.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 $a The University of Arizona. $b Chemistry. $3 1035937
773 0 $t Dissertation Abstracts International $g 71-06B.
790 1 0 $a Adamowicz, Ludwik, $e advisor
790 1 0 $a Salzman, Ron W. $e committee member
790 1 0 $a Kukolich, Stephen G. $e committee member
790 1 0 $a Visscher, Koen $e committee member
790 $a 0009
791 $a Ph.D.
792 $a 2010
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3404209