東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Direct simulation of proton-coupled ...

Kretchmer, Joshua S.

Linked to FindBook

Google Book

Amazon

博客來

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

Record Type:	Electronic resources : Monograph/item
Title/Author:	Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms./
Author:	Kretchmer, Joshua S.
Description:	133 p.
Notes:	Source: Dissertation Abstracts International, Volume: 76-06(E), Section: B.
Contained By:	Dissertation Abstracts International76-06B(E).
Subject:	Molecular chemistry. -
Online resource:	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.
LDR:01498nmm a2200265 4500 001 2077384
005 20161114130305.5
008 170521s2015 ||||||||||||||||| ||eng d
020 $a 9781321548075
035 $a (MiAaPQ)AAI3681819
035 $a AAI3681819
040 $a MiAaPQ $c MiAaPQ
100 1 $a Kretchmer, Joshua S. $3 3192885
245 1 0 $a Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms.
300 $a 133 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-06(E), Section: B.
500 $a Adviser: Thomas F. Miller.
502 $a Thesis (Ph.D.)--California Institute of Technology, 2015.
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.
590 $a School code: 0037.
650 4 $a Molecular chemistry. $3 1071612
690 $a 0431
710 2 $a California Institute of Technology. $b Chemistry. $3 2096080
773 0 $t Dissertation Abstracts International $g 76-06B(E).
790 $a 0037
791 $a Ph.D.
792 $a 2015
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3681819