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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 /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Transient Changes in Molecular Geometries and How to Model Them/ by Asmus Ougaard Dohn.
Reminder of title:	Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment /
Author:	Dohn, Asmus Ougaard.
Description:	XXXVIII, 146 p. 84 illus., 69 illus. in color.online resource. :
Contained By:	Springer Nature eBook
Subject:	Chemistry, Physical and theoretical. -
Online resource:	https://doi.org/10.1007/978-3-319-18747-1
ISBN:	9783319187471

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 /
Dohn, Asmus Ougaard.

Transient Changes in Molecular Geometries and How to Model ThemSimulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment /[electronic resource] :by Asmus Ougaard Dohn. - 1st ed. 2015. - XXXVIII, 146 p. 84 illus., 69 illus. in color.online resource. - Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5053. - Springer Theses, Recognizing Outstanding Ph.D. Research,.

Introduction and Background -- Treating Relativistic Effects in Transition Metal Complexes -- X-Ray Scattering from Purely Classical MD -- Direct Dynamic Simulations of Ir2(Dimen)4(2+).-Directs Dynamics Simulations of the Ru=Co Complex -- Summary -- Appendix.

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.

ISBN: 9783319187471

Standard No.: 10.1007/978-3-319-18747-1doiSubjects--Topical Terms:

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

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 /
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