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Springer Theses

Photoinduced Molecular Dynamics in Solution

Multiscale Modelling and the Link to Ultrafast Experiments

Authors: Levi, Gianluca

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  • 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
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eBook $89.00
price for USA in USD (gross)
  • ISBN 978-3-030-28611-8
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $169.99
price for USA in USD
  • ISBN 978-3-030-28610-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. 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.

About the authors

Gianluca Levi studied chemistry at the University of Naples Federico II, graduating cum laude in 2014 with a thesis on the characterization of carbon materials by means of synchrotron X-ray experiments and computational modelling. He later received an academic excellence scholarship from the Technical University of Denmark (DTU), where he completed his Ph.D. in Theoretical and Computational Chemical Dynamics. Currently, he is a postdoctoral researcher at the University of Iceland. His research focuses on the development and application of multiscale atomistic simulations to understand the dynamics of molecules for sustainable photocatalytic applications, such as dye-sensitized solar cells.

Table of contents (14 chapters)

Table of contents (14 chapters)

Buy this book

eBook $89.00
price for USA in USD (gross)
  • ISBN 978-3-030-28611-8
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $169.99
price for USA in USD
  • ISBN 978-3-030-28610-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Photoinduced Molecular Dynamics in Solution
Book Subtitle
Multiscale Modelling and the Link to Ultrafast Experiments
Authors
Series Title
Springer Theses
Copyright
2019
Publisher
Springer International Publishing
Copyright Holder
Springer Nature Switzerland AG
eBook ISBN
978-3-030-28611-8
DOI
10.1007/978-3-030-28611-8
Hardcover ISBN
978-3-030-28610-1
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XXXVIII, 208
Number of Illustrations
7 b/w illustrations, 56 illustrations in colour
Topics