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A Computational and Theoretical Stud...

Wimmer, Michael.

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A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions./
作者:	Wimmer, Michael.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
面頁冊數:	139 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.
Contained By:	Dissertation Abstracts International78-09B(E).
標題:	Physical chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10272575
ISBN:	9781369737363

A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions.
Wimmer, Michael.

A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 139 p.

Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.

Thesis (Ph.D.)--Arizona State University, 2017.

This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems.

ISBN: 9781369737363Subjects--Topical Terms:

1981412
Physical chemistry.

A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions.
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500 $a Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.
500 $a Adviser: Vladimiro Mujica.
502 $a Thesis (Ph.D.)--Arizona State University, 2017.
520 $a This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems.
520 $a This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction.
520 $a In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH&dot;&dot;&dot;O, OH&dot;&dot;&dot;O, and NH&dot;&dot;&dot;N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as transport channels. My findings suggest that the hydrogen-bond networks are crucial in understanding the conductance of these junctions.
520 $a A broader impact of this work pertains the fact that characterizing transport through hydrogen bonding networks may help in developing faster and cost-effective approaches to personalized medicine, to advance DNA sequencing and implantable electronics, and to progress in the design and application of new drugs.
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