Photoinduced Molecular Dynamics in Solution

Multiscale Modelling and the Link to Ultrafast Experiments

Gianluca Levi (Autor)

Buch | Softcover

XXXVIII, 208 Seiten

2020 | 1st ed. 2019
Springer International Publishing (Verlag)
978-3-030-28613-2 (ISBN)

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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.

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.

Introduction and Background.- Theoretical and Computational Methods.- Time-Resolved Ultrafast X-Ray Scattering.- Simulations Results.- Conclusions and Outlook.

Erscheinungsdatum	22.09.2020
Reihe/Serie	Springer Theses
Zusatzinfo	XXXVIII, 208 p. 63 illus., 56 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Gewicht	385 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Naturwissenschaften ► Physik / Astronomie ► Plasmaphysik
Schlagworte	Excited-state DFT • Excited-state dynamics • Ground-state Dynamics • Hole Dynamics • Multiscale Molecular Dynamics • Platinum Photocatalysts • Projector Augmented Wave • Solar energy conversion • Solution Dynamics • Ultrafast X-ray Scattering
ISBN-10	3-030-28613-4 / 3030286134
ISBN-13	978-3-030-28613-2 / 9783030286132
Zustand	Neuware