@article{727557,
      recid = {727557},
      author = {Dohn, Asmus Ougaard,},
      title = {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 / [electronic resource] :},
      pages = {1 online resource (xxxviii, 146 pages) :},
      note = {"Doctoral thesis accepted by the Technical University of  Denmark, Denmark."},
      abstract = {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.},
      url = {http://library.usi.edu/record/727557},
}