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 Cartesian distance between pa...

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Bibliographic Details

Main Author:	Tsutsumi, Takuro (Author)
Corporate Author:	SpringerLink (Online service)
Format:	Electronic eBook
Language:	English
Published:	Singapore : Springer Nature Singapore : Imprint: Springer, 2023.
Edition:	1st ed. 2023.
Series:	Springer Theses, Recognizing Outstanding Ph.D. Research,
Subjects:	Reaction mechanisms (Chemistry). Chemistry, Physical and theoretical. Quantum theory. Materials science > Data processing. Electronic structure. Quantum chemistry > Computer programs. Reaction Mechanisms. Theoretical Chemistry. Excited States. Electronic Structure Calculations.
Online Access:	https://doi.org/10.1007/978-981-99-7321-7
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