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Direct simulation of proton-coupled ...

Kretchmer, Joshua S.

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Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms./
作者:	Kretchmer, Joshua S.
面頁冊數:	133 p.
附註:	Source: Dissertation Abstracts International, Volume: 76-06(E), Section: B.
Contained By:	Dissertation Abstracts International76-06B(E).
標題:	Molecular chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3681819
ISBN:	9781321548075

Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms.
Kretchmer, Joshua S.

Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms. - 133 p.

Source: Dissertation Abstracts International, Volume: 76-06(E), Section: B.

Thesis (Ph.D.)--California Institute of Technology, 2015.

Proton-coupled electron transfer (PCET) reactions are ubiquitous throughout chemistry and biology. However, challenges arise in both the experimental and theoretical investigation of PCET reactions; the rare-event nature of the reactions and the coupling between quantum mechanical electron- and proton-transfer with the slower classical dynamics of the surrounding environment necessitates the development of robust simulation methodology. In the following dissertation, novel path-integral based methods are developed and employed for the direct simulation of the reaction dynamics and mechanisms of condensed-phase PCET.

ISBN: 9781321548075Subjects--Topical Terms:

1071612
Molecular chemistry.

Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms.
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520 $a Proton-coupled electron transfer (PCET) reactions are ubiquitous throughout chemistry and biology. However, challenges arise in both the experimental and theoretical investigation of PCET reactions; the rare-event nature of the reactions and the coupling between quantum mechanical electron- and proton-transfer with the slower classical dynamics of the surrounding environment necessitates the development of robust simulation methodology. In the following dissertation, novel path-integral based methods are developed and employed for the direct simulation of the reaction dynamics and mechanisms of condensed-phase PCET.
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