國立虎尾科技大學 |

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

Record Type:	Language materials, printed : 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."
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:

580431
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:03122nam a2200349 a 4500 001 1117428
003 DE-He213
005 20231103093730.0
006 m d
007 cr nn 008maaau
008 240126s2023 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 1431236
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 : $c 2023. $b Springer Nature Singapore : $b Imprint: Springer,
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 580431
650 1 4 $a Reaction Mechanisms. $3 1391146
650 2 4 $a Theoretical Chemistry. $3 1387715
650 2 4 $a Excited States. $3 1431237
650 2 4 $a Electronic Structure Calculations. $3 1390027
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer Nature eBook
830 0 $a Springer theses. $3 831604
856 4 0 $u https://doi.org/10.1007/978-981-99-7321-7
950 $a Chemistry and Materials Science (SpringerNature-11644)