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

Ab initio molecular dynamics analysi...

Tsutsumi, Takuro.

Linked to FindBook

Google Book

Amazon

博客來

Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map

Record Type:	Electronic resources : Monograph/item
Title/Author:	Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map/ by Takuro Tsutsumi.
Author:	Tsutsumi, Takuro.
Published:	Singapore :Springer Nature Singapore : : 2023.,
Description:	xv, 115 p. :ill. (some col.), digital ;24 cm.
Notes:	"Doctoral thesis accepted by Hokkaido University, Sapporo, Japan."
[NT 15003449]:	General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion.
Contained By:	Springer Nature eBook
Subject:	Molecular dynamics. -
Online resource:	https://doi.org/10.1007/978-981-99-7321-7
ISBN:	9789819973217

Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map
Tsutsumi, Takuro.

Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map[electronic resource] /by Takuro Tsutsumi. - Singapore :Springer Nature Singapore :2023. - xv, 115 p. :ill. (some col.), digital ;24 cm. - Springer theses,2190-5061. - Springer theses..

"Doctoral thesis accepted by Hokkaido University, Sapporo, Japan."

General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion.

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

ISBN: 9789819973217

Standard No.: 10.1007/978-981-99-7321-7doiSubjects--Topical Terms:

547134
Molecular dynamics.

LC Class. No.: QD461 / .T788 2023

Dewey Class. No.: 541.394

Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map
LDR:03122nmm a2200349 a 4500 001 2335200
003 DE-He213
005 20231103093730.0
006 m d
007 cr nn 008maaau
008 240402s2023 si s 0 eng d
020 $a 9789819973217 $q (electronic bk.)
020 $a 9789819973200 $q (paper)
024 7 $a 10.1007/978-981-99-7321-7 $2 doi
035 $a 978-981-99-7321-7
040 $a GP $c GP
041 0 $a eng
050 4 $a QD461 $b .T788 2023
072 7 $a PNRP $2 bicssc
072 7 $a SCI013030 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 541.394 $2 23
090 $a QD461 $b .T882 2023
100 1 $a Tsutsumi, Takuro. $3 3667364
245 1 0 $a Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map $h [electronic resource] / $c by Takuro Tsutsumi.
260 $a Singapore : $b Springer Nature Singapore : $b Imprint: Springer, $c 2023.
300 $a xv, 115 p. : $b ill. (some col.), digital ; $c 24 cm.
490 1 $a Springer theses, $x 2190-5061
500 $a "Doctoral thesis accepted by Hokkaido University, Sapporo, Japan."
505 0 $a General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion.
520 $a This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.
650 0 $a Molecular dynamics. $3 547134
650 1 4 $a Reaction Mechanisms. $3 3591956
650 2 4 $a Theoretical Chemistry. $3 3591855
650 2 4 $a Excited States. $3 3667365
650 2 4 $a Electronic Structure Calculations. $3 3601508
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer Nature eBook
830 0 $a Springer theses. $3 1314442
856 4 0 $u https://doi.org/10.1007/978-981-99-7321-7
950 $a Chemistry and Materials Science (SpringerNature-11644)