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Könyv Transient Changes in Molecular Geometries and How to Model Them Asmus Ougaard Dohn

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

Szerző: Asmus Ougaard Dohn
Nyelv: Angol
Kötés: Kemény kötésű
Kiadó: Springer International Publishing AG
Elérhetőség: Beszállítói készleten
Küldés 10-13 napon belül
39 327 Ft
This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in...

Információk a könyvről

Szerző
Asmus Ougaard Dohn
Nyelv
Angol
Kötés
Könyv - Kemény kötésű
Kiadva
2015
oldal
146
EAN
9783319187464
ISBN
3319187465
Enbook ID
09271958
Kiadó
Springer International Publishing AG
Súly
4026
Méretek
155 x 235 x 242

Teljes leírás

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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