Photoinduced Molecular Dynamics in Solution

Multiscale Modelling and the Link to Ultrafast Experiments

  • Gianluca Levi

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xxxviii
  2. Introduction and Background

    1. Front Matter
      Pages 1-1
    2. Gianluca Levi
      Pages 13-17
    3. Gianluca Levi
      Pages 19-20
  3. Theoretical and Computational Methods

    1. Front Matter
      Pages 21-21
    2. Gianluca Levi
      Pages 23-27
    3. Gianluca Levi
      Pages 29-70
  4. Time-Resolved Ultrafast X-Ray Scattering

    1. Front Matter
      Pages 87-87
  5. Simulations Results

    1. Front Matter
      Pages 109-109
    2. Gianluca Levi
      Pages 111-123
    3. Gianluca Levi
      Pages 143-155
    4. Gianluca Levi
      Pages 165-186
  6. Concluding Remarks

    1. Front Matter
      Pages 187-187
    2. Gianluca Levi
      Pages 189-193
  7. Back Matter
    Pages 195-208

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.


Multiscale Molecular Dynamics Solution Dynamics Excited-state Dynamics Platinum Photocatalysts Ultrafast X-ray Scattering Solar Energy Conversion Excited-state DFT Ground-state Dynamics Hole Dynamics Projector Augmented Wave

Authors and affiliations

  • Gianluca Levi
    • 1
  1. 1.Science Institute of the University of IcelandReykjavíkIceland

Bibliographic information

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