Authors:
- Nominated as an outstanding Ph.D. thesis by the Technical University of Denmark, Denmark
- Includes useful, hands-on guides and sample scripts for newcomers to the method
- Provides a thorough description of how to calculate X-ray solution scattering signals on the basis of molecular dynamics (MD) simulations, connecting theory/simulation and experimentation
- Includes a wealth of illustrations
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (8 chapters)
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Front Matter
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Introduction and Background
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Front Matter
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Preliminary Studies
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Front Matter
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Direct Dynamics
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Front Matter
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Summary
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Front Matter
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Back Matter
About this book
This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation. The computational work is carefully described and the results are compared to experimental data obtained using femtosecond spectroscopy and x-ray scattering. The level of agreement between theory and experiment is impressive and provides both a convincing validation of the method and significant new insights into the chemical dynamics and molecular determinants of the experimental data. Hence, the method presented in the thesis has the potential to become a very important contribution to the rapidly growing field of femtosecond x-ray science, a trend reflected in the several free-electron x-ray lasers (XFELs) currently being built around the world.
Light-induced chemical processes are accompanied by molecular motion of electrons and nuclei on the femtosecond time scale. Uncovering these dynamics is central to our understanding of the chemical reaction on a fundamental level.
Asmus O. Dohn has implemented a highly efficient QM/MM Direct Dynamics method for predicting the solvation dynamics of transition metal complexes in solution.
Authors and Affiliations
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Department of Chemistry, Technical University of Denmark, Kongens Lyngby, Denmark
Asmus Ougaard Dohn
About the author
Bibliographic Information
Book Title: Transient Changes in Molecular Geometries and How to Model Them
Book Subtitle: Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment
Authors: Asmus Ougaard Dohn
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-319-18747-1
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing Switzerland 2015
Hardcover ISBN: 978-3-319-18746-4Published: 25 June 2015
Softcover ISBN: 978-3-319-38683-6Published: 17 October 2016
eBook ISBN: 978-3-319-18747-1Published: 06 June 2015
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XXXVIII, 146
Number of Illustrations: 15 b/w illustrations, 69 illustrations in colour
Topics: Theoretical and Computational Chemistry, Spectroscopy/Spectrometry, Physical Chemistry