@article{EckertNorellMiedemaetal.2017,
  author    = {Eckert, Sebastian and Norell, Jesper and Miedema, Piter S. and Beye, Martin and Fondell, Mattis and Quevedo, Wilson and Kennedy, Brian and Hantschmann, Markus and Pietzsch, Annette and Van Kuiken, Benjamin E. and Ross, Matthew and Minitti, Michael P. and Moeller, Stefan P. and Schlotter, William F. and Khalil, Munira and Odelius, Michael and F{\"o}hlisch, Alexander},
  title     = {Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering},
  series = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition},
  volume    = {56},
  journal   = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1433-7851},
  doi       = {10.1002/anie.201700239},
  pages     = {6088 -- 6092},
  year      = {2017},
  abstract  = {The femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort time-scale.},
  language  = {en}
}
@article{NorellEckertVanKuikenetal.2019,
  author    = {Norell, Jesper and Eckert, Sebastian and Van Kuiken, Benjamin E. and F{\"o}hlisch, Alexander and Odelius, Michael},
  title     = {Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {151},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {11},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.5109840},
  pages     = {12},
  year      = {2019},
  abstract  = {The nitrogen and sulfur K-edge X-ray absorption spectra of aqueous 2-thiopyridone, a model system for excited-state proton transfer in several recent time-resolved measurements, have been simulated from ab initio molecular dynamics. Spectral signatures of the local intra- and inter-molecular structure are identified and rationalized, which facilitates experimental interpretation and optimization. In particular, comparison of aqueous and gas phase spectrum simulations assesses the previously unquantified solvatization effects, where hydrogen bonding is found to yield solvatochromatic shifts up to nearly 1 eV of the main peak positions. Thereby, while each K-edge can still decisively determine the local protonation of its core-excited site, only their combined, complementary fingerprints allow separating all of the three relevant molecular forms, giving a complete picture of the proton transfer.},
  language  = {en}
}
@misc{EckertNorellMiedemaetal.2017,
  author    = {Eckert, Sebastian and Norell, Jesper and Miedema, Piter S. and Beye, Martin and Fondell, Mattis and Quevedo, Wilson and Kennedy, Brian and Hantschmann, Markus and Pietzsch, Annette and van Kuiken, Benjamin E. and Ross, Matthew and Minitti, Michael P. and Moeller, Stefan P. and Schlotter, William F. and Khalil, Munira and Odelius, Michael and F{\"o}hlisch, Alexander},
  title     = {Untersuchung unabh{\"a}ngiger N-H- und N-C-Bindungsverformungen auf ultrakurzen Zeitskalen mit resonanter inelastischer R{\"o}ntgenstreuung},
  series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe},
  journal   = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe},
  number    = {1121},
  issn      = {1866-8372},
  doi       = {10.25932/publishup-43668},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-436688},
  pages     = {7},
  year      = {2017},
  abstract  = {Die Femtosekundendynamik nach resonanten Photoanregungen mit optischen und R{\"o}ntgenpulsen erm{\"o}glicht eine selektive Verformung von chemischen N-H- und N-C-Bindungen in 2-Thiopyridon in w{\"a}ssriger L{\"o}sung. Die Untersuchung der orbitalspezifischen elektronischen Struktur und ihrer Dynamik auf ultrakurzen Zeitskalen mit resonanter inelastischer R{\"o}ntgenstreuung an der N1s-Resonanz am Synchrotron und dem Freie-Elektronen-Laser LCLS in Kombination mit quantenchemischen Multikonfigurationsberechnungen erbringen den direkten Nachweis dieser kontrollierten photoinduzierten Molek{\"u}lverformungen und ihrer ultrakurzen Zeitskala.},
  language  = {de}
}
@misc{EckertNorellMiedemaetal.2017,
  author    = {Eckert, Sebastian and Norell, Jesper and Miedema, Piter S. and Beye, Martin and Fondell, Mattis and Quevedo, Wilson and Kennedy, Brian and Hantschmann, Markus and Pietzsch, Annette and van Kuiken, Benjamin E. and Ross, Matthew and Minitti, Michael P. and Moeller, Stefan P. and Schlotter, William F. and Khalil, Munira and Odelius, Michael and F{\"o}hlisch, Alexander},
  title     = {Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering},
  series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe},
  journal   = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe},
  number    = {1115},
  issn      = {1866-8372},
  doi       = {10.25932/publishup-43687},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-436873},
  pages     = {7},
  year      = {2017},
  abstract  = {The femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort time-scale.},
  language  = {en}
}