@unpublished{PetersenLindnerMitric2018,
  author    = {Petersen, Jens and Lindner, Joachim O. and Mitric, Roland},
  title     = {Ultrafast Photodynamics of Glucose},
  series = {Journal of Physical Chemistry B},
  journal   = {Journal of Physical Chemistry B},
  doi       = {10.1021/acs.jpcb.7b08602},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-159155},
  year      = {2018},
  abstract  = {We have investigated the photodynamics of \(\beta\)-D-glucose employing our field-induced surface hopping method (FISH), which allows us to simulate the coupled electron-nuclear dynamics, including explicitly nonadiabatic effects and light-induced excitation. Our results reveal that from the initially populated S\(_{1}\) and S\(_{2}\) states, glucose returns nonradiatively to the ground state within about 200 fs. This takes place mainly via conical intersections (CIs) whose geometries in most cases involve the elongation of a single O-H bond, while in some instances ring-opening due to dissociation of a C-O bond is observed. Experimentally, excitation to a distinct excited electronic state is improbable due to the presence of a dense manifold of states bearing similar oscillator strengths. Our FISH simulations explicitly including a UV laser pulse of 6.43 eV photon energy reveals that after initial excitation the population is almost equally spread over several close-lying electronic states. This is followed by a fast nonradiative decay on the time scale of 100-200 fs, with the final return to the ground state proceeding via the S\(_{1}\) state through the same types of CIs as observed in the field-free simulations.},
  language  = {en}
}
@article{LisinetskayaBraunProchetal.2016,
  author    = {Lisinetskaya, Polina and Braun, Christian and Proch, Sebastian and Kim, Young Dok and Gantef{\"o}r, Gerd and Mitrić, Roland},
  title     = {Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au\(^-_3\)[H\(_2\)O]\(_n\) (n=0-2)},
  series = {Physical Chemistry Chemical Physics},
  volume    = {18},
  journal   = {Physical Chemistry Chemical Physics},
  number    = {9},
  issn      = {1463-9076},
  doi       = {10.1039/c5cp04297f},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-159176},
  pages     = {6411-6419},
  year      = {2016},
  abstract  = {We present a joint theoretical and experimental study of excited state dynamics in pure and hydrated anionic gold clusters Au\(^-_3\)[H\(_2\)O]\(_n\) (n = 0-2). We employ mixed quantum-classical dynamics combined with femtosecond time-resolved photoelectron spectroscopy in order to investigate the influence of hydration on excited state lifetimes and photo-dissociation dynamics. A gradual decrease of the excited state lifetime with the number of adsorbed water molecules as well as gold cluster fragmentation quenching by two or more water molecules are observed both in experiment and in simulations. Non-radiative relaxation and dissociation in excited states are found to be responsible for the excited state population depletion. Time constants of these two processes strongly depend on the number of water molecules leading to the possibility to modulate excited state dynamics and fragmentation of the anionic cluster by adsorption of water molecules.},
  language  = {en}
}