Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map / 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...
Saved in:
| Online Access: |
Full Text (via Springer) |
|---|---|
| Main Author: | |
| Format: | Electronic eBook |
| Language: | English |
| Published: |
Singapore :
Springer,
2023.
|
| Series: | Springer theses,
|
| Subjects: |
Internet
Full Text (via Springer)Online
| Call Number: |
QD461 .T788 2023
|
|---|---|
| QD461 .T788 2023 | Available |