Download Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map by Takuro Tsutsumi book pdf download. 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.
eBook details
- Author (s): Takuro Tsutsumi
- Year of publication: 2023
- Publisher: Springer
- Writing language: English
- ISBN: 9789819973200, 9789819973217
- Number of pages: 123 pages
- Book format: PDF
- File size: 4 MB
