Transient Changes in Molecular Geometries and How to Model Them

Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment

By:

Asmus Ougaard Dohn

Format:

Paperback / softback

Series:

Springer Theses

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Description

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.

Author Biography:

Asmus O. Dohn studied Nano science at the University of Copenhagen, where he focused on structural properties of metallic complexes in solution, analyzed through x-ray and simulation-based methods. He obtained his Masters degree in 2011 with the highest remarks and was awarded the PhD-School Pre-Doc scholarship, for students especially suited for academic careers. He has also worked for the Nano-Science Center on communication/dissemination tasks, both directed towards the general public and for grant applications. His PhD studies included participating in a significant amount of experimental beam times at XFELs and synchrotrons, as well as a stay at the University of Iceland, working on the implementation of more advanced force-fields.

Release date Australia

October 17th, 2016

Author

Asmus Ougaard Dohn

Series

Springer Theses

Pages

146

Edition

Softcover reprint of the original 1st ed. 2015

Audience

Professional & Vocational

Illustrations

69 Illustrations, color; 15 Illustrations, black and white; XXXVIII, 146 p. 84 illus., 69 illus. in color.

Dimensions

155x235x10

ISBN-13

9783319386836

Product ID

26207254

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