Description
Transient Changes in Molecular Geometries and How to Model Them, 2015
Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment
Springer Theses Series
Author: Dohn Asmus Ougaard
Language: EnglishApproximative price 105.49 €
In Print (Delivery period: 15 days).
Add to cart the print on demand of Dohn Asmus OugaardPublication date: 10-2016
Support: Print on demand
Approximative price 105.49 €
In Print (Delivery period: 15 days).
Add to cart the book of Dohn Asmus OugaardPublication date: 06-2015
146 p. · 15.5x23.5 cm · Hardback
Description
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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.
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