Photoinduced Molecular Dynamics in Solution, 1st ed. 2019 Multiscale Modelling and the Link to Ultrafast Experiments Springer Theses Series
Langue : Anglais
Auteur : Levi Gianluca
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.
Introduction and Background.- Theoretical and Computational Methods.- Time-Resolved Ultrafast X-Ray Scattering.- Simulations Results.- Conclusions and Outlook.
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.
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
Date de parution : 09-2020
Ouvrage de 208 p.
15.5x23.5 cm
Date de parution : 09-2019
Ouvrage de 208 p.
15.5x23.5 cm
Disponible chez l'éditeur (délai d'approvisionnement : 15 jours).
Prix indicatif 105,49 €
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