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Transient changes in molecular geome...

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 /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Transient changes in molecular geometries and how to model themby 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.
Published:	Cham :Springer International Publishing :2015.
Description:	xxxviii, 146 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Molecular dynamicsSimulation methods.
Online resource:	http://dx.doi.org/10.1007/978-3-319-18747-1
ISBN:	9783319187471 (electronic bk.)

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 /
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. - Cham :Springer International Publishing :2015. - xxxviii, 146 p. :ill. (some col.), digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

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 (electronic bk.)

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

726367
Molecular dynamics
--Simulation methods.

LC Class. No.: QD501

Dewey Class. No.: 541.394

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 /
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520 $a 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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