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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Beschreibung
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.
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.
Nominated as an outstanding Ph.D. thesis by the Technical University of Denmark, Denmark Includes useful, hands-on guides and sample scripts for newcomers to the method Provides a thorough description of how to calculate X-ray solution scattering signals on the basis of molecular dynamics (MD) simulations, connecting theory/simulation and experimentation Includes a wealth of illustrations Includes supplementary material: sn.pub/extras
Autor*in
Asmus Ougaard Dohn
Themen in »Transient Changes in Molecular Geometries and How to Model Them«
Born-Oppenheimer Dynamics Direct Dynamics Simulation Hybrid Quantum/Classical Simulations Ir2(Dimen)4(2+) Multiscale Molecular Dynamics Projector Augmented Wave Methods Ru=Co Complex Solvent Interactions Tranistion Metal Complexes X-Ray Solution Scattering