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Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
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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.
ISBN
9789819973231
Språk
Engelsk
Vekt
310 gram
Utgivelsesdato
4.11.2024
Antall sider
115