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Bog, paperback Transient Changes in Molecular Geometries and How to Model Them af Asmus Ougaard Dohn

Transient Changes in Molecular Geometries and How to Model Them (Springer Theses)

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

(Bog, paperback)

15 black & white illustrations, 69 colour illustrations, biography

15 black & white illustrations, 69 colour illustrations, biography

Produktdetaljer:

Sprog:
Engelsk
ISBN-13:
9783319386836
Sideantal:
184
Udgivet:
04-11-2016
Udgave:
Softcover reprint of the original 1st ed. 2015
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Forlagets beskrivelse
15 black & white illustrations, 69 colour illustrations, biography
Bibliotekernes beskrivelse
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.

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