Name: Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
SKU: 64793366
Price: 6375.00 TWD
Availability: InStock
Author: Takuro Tsutsumi
ISBN: 9789819973231

portada Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Type

Physical Book

Publisher

Springer Verlag, Singapore

Author

Takuro Tsutsumi

Collection

Springer Theses

Year

2024

Pages

115

Format

Paperback

Dimensions

23.5x15.5 cm

ISBN13

9789819973231

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Takuro Tsutsumi (Author) · Springer Verlag, Singapore · Paperback

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Synopsis "Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map"

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.

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.