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 /

• Κύριος συγγραφέας: Dohn, Asmus Ougaard (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Σειρά: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Θέματα: Chemistry.; Spectroscopy.; Physical chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Spectroscopy/Spectrometry.; Physical Chemistry.

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...

Πίνακας περιεχομένων:

• 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.