Ab initio molecular dynamics analysis based on reduced-dimensionality reaction route map
Auteur :
Tsutsumi, Takuro
Éditeur :
Springer Verlag, Singapore
ISBN :
9789819973231
Date de publication :
4 nov. 2024
Dimensions :
23,5 x 15,5 cm
Langue :
Anglais
Pays d'origine :
Singapour
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.