Overview
- Nominated as an outstanding Ph.D thesis by the Technical University of Denmark, Denmark
- Provides the necessary theoretical background on atomistic simulations of light-induced reactions in a solution using multiscale molecular dynamic (MD) methodologies
- Presents the first direct observation of the bond formation dynamics of a quintessential platinum photocatalyst with ultrafast X-rays
- Includes examples and scripts to run and analyze MD trajectories with the presented method
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (14 chapters)
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Front Matter
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Introduction and Background
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Front Matter
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Theoretical and Computational Methods
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Front Matter
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Time-Resolved Ultrafast X-Ray Scattering
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Front Matter
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Concluding Remarks
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Front Matter
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Keywords
About this book
Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes.
Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.
Authors and Affiliations
About the author
Bibliographic Information
Book Title: Photoinduced Molecular Dynamics in Solution
Book Subtitle: Multiscale Modelling and the Link to Ultrafast Experiments
Authors: Gianluca Levi
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-030-28611-8
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Nature Switzerland AG 2019
Hardcover ISBN: 978-3-030-28610-1Published: 19 September 2019
Softcover ISBN: 978-3-030-28613-2Published: 19 September 2020
eBook ISBN: 978-3-030-28611-8Published: 03 September 2019
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XXXVIII, 208
Number of Illustrations: 7 b/w illustrations, 56 illustrations in colour
Topics: Theoretical and Computational Chemistry, Physical Chemistry, Atoms and Molecules in Strong Fields, Laser Matter Interaction