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Understanding electron transfer processes with multiscale quantum chemistry methods

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TitleInfo
Title
Understanding electron transfer processes with multiscale quantum chemistry methods
Name (type = personal)
NamePart (type = family)
Ramos Silva
NamePart (type = given)
Pablo
DisplayForm
Pablo Ramos Silva
Role
RoleTerm (authority = RULIB)
author
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NamePart (type = family)
Pavanello
NamePart (type = given)
Michele
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Michele Pavanello
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Advisory Committee
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chair
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Pitrowiak
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Piotr
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Piotr Pitrowiak
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Advisory Committee
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internal member
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Lockard
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Jenny
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Jenny Lockard
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Advisory Committee
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internal member
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Wu
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Qin
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Qin Wu
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Advisory Committee
Role
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outside member
Name (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (type = corporate)
NamePart
Graduate School - Newark
Role
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school
TypeOfResource
Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (qualifier = exact)
2018
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2018-05
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2018
Place
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xx
Language
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eng
Abstract (type = abstract)
The research described in this dissertation consists of two projects. First, the application and improvement of a subsystem DFT method to describe charge transfer reactions in biosystems and molecular materials. Second, the development and validation of a constrained subsystem DFT method to model charge and excitation energy transfer processes in molecules and condensed phases. After introducing the theory of charge transfer reactions in condensed phases (chapter 1), the candidate outlines original and well-established avenues to obtain the electronic couplings (the key parameter to understand the dynamics of these processes). The first project is presented in chapter 3, in which a benchmark study against high-level methods is presented followed by the analysis of the environmental effects on the hole transfer in DNA oligomers. In chapter 4 the advantages of the candidate's method are pointed out, especially its ability to combine Constrained DFT and subsystem DFT formalisms. Such a flexible method enables the study of the effects of the phosphate group on hole transfer couplings in DNA for the first time in the literature. Additional applications of this method are given in chapter 5, where the quality of the calculated excited states is examined. Finally, in the last chapter two applications are presented: modeling of (1) the hole transfer in Fe-TPP dyads; and (2) charge transfer in the peptidylglycine-α-hydroxylating monooxygenase enzyme. Every project is published or in the process to be published by the candidate in co-authorship with the candidate's scientific advisor and other collaborators in peer-reviewed journals.
Subject (authority = RUETD)
Topic
Chemistry
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TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_8718
PhysicalDescription
Form (authority = gmd)
electronic resource
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application/pdf
InternetMediaType
text/xml
Extent
1 online resource (xiv, 92 p. : ill.)
Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references
Subject (authority = ETD-LCSH)
Topic
Charge exchange
Subject (authority = ETD-LCSH)
Topic
Quantum chemistry
Note (type = statement of responsibility)
by Pablo Ramos
RelatedItem (type = host)
TitleInfo
Title
Graduate School - Newark Electronic Theses and Dissertations
Identifier (type = local)
rucore10002600001
Location
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NjNbRU
Identifier (type = doi)
doi:10.7282/T30K2D14
Genre (authority = ExL-Esploro)
ETD doctoral
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Rights

RightsDeclaration (ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder (type = personal)
Name
FamilyName
Ramos Silva
GivenName
Pablo
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2018-03-26 17:30:09
AssociatedEntity
Name
Pablo Ramos Silva
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - Newark
AssociatedObject
Type
License
Name
Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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Technical

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2018-04-23T09:31:10
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2018-04-23T09:31:10
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