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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. The key concept for the proposed tools is the Cartesian distance between pa...

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Збережено в:
Бібліографічні деталі
Автор: Tsutsumi, Takuro (Автор)
Співавтор: SpringerLink (Online service)
Формат: Електронний ресурс eКнига
Мова:Англійська
Опубліковано: Singapore : Springer Nature Singapore : Imprint: Springer, 2023.
Редагування:1st ed. 2023.
Серія:Springer Theses, Recognizing Outstanding Ph.D. Research,
Предмети:
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.
Онлайн доступ:https://doi.org/10.1007/978-981-99-7321-7
Теги: Додати тег
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Зміст:
  • General Introduction
  • Analysis of On-the-fly Trajectory based on Reaction Route Network
  • 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method
  • 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space
  • 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene
  • 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene
  • 7. General Conclusion. .

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