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

Language: English

Published by Springer, 2016

3319386832 / 9783319386836

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Seller: AHA-BUCH GmbH, Einbeck, GermanyAHA-BUCH GmbH

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Druck auf Anfrage Neuware - Printed after ordering - 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.

Seller Inventory # 9783319386836

Title
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
Author
Asmus Ougaard Dohn
Publisher
Springer
Publication year
2016
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
3319386832
ISBN 13
9783319386836
Item weight
289 grams
Dimensions
235x155x11 mm

AHA-BUCH GmbH

Einbeck, Germany

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