Photoinduced Molecular Dynamics In Solution
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Photoinduced Molecular Dynamics in Solution
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.
Ab Initio Molecular Dynamics
Author: Dominik Marx
language: en
Publisher: Cambridge University Press
Release Date: 2009-04-30
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
The Future of Dynamic Structural Science
This work focuses on complementary crystallographic and spectroscopic areas of dynamic structural science, from papers presented at the 46th NATO sponsored course in Erice, Sicily 2013. These papers cover a range of material from background concepts to more advanced material and represent a fully inter-disciplinary collection of the latest ideas and results within the field. They will appeal to practising or novice crystallographers, both chemical and biological, who wish to learn more about modern spectroscopic methods and convergent advances and hence vice versa for experimental and computational spectroscopists. The chapters refer to the latest techniques, software and results and each chapter is fully referenced. The volume provides an excellent starting point for new comers in the emerging, multi-disciplinary area of time resolved science.