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Télécharger le livre : Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
Takuro Tsutsumi
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. The key concept for the proposed tools is the...
Editeur : Springer
Parution : 2023-11-03
Collection : Springer Theses
Format(s) : PDF, ePub
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