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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 /
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...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
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Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Edición: | 1st ed. 2015. |
| Colección: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Temas: | |
| Acceso en línea: | Texto Completo |
Tabla de Contenidos:
- 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.