Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map [E-Book] / by Takuro Tsutsumi.
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 pa...
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Full text |
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Personal Name(s): | Tsutsumi, Takuro, author |
Edition: |
1st edition 2023. |
Imprint: |
Singapore :
Springer,
2023
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Physical Description: |
XV, 115 pages 42 illustrations, 37 illustrations in color (online resource) |
Note: |
englisch |
ISBN: |
9789819973217 |
DOI: |
10.1007/978-981-99-7321-7 |
Series Title: |
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Springer Theses, Recognizing Outstanding Ph.D. Research
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Subject (LOC): |
- 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. .