@article{XiongWlodarczykSaalfrank2018,
  author    = {Xiong, Tao and Wlodarczyk, Radoslaw and Saalfrank, Peter},
  title     = {Vibrationally resolved absorption and fluorescence spectra of perylene and N-substituted derivatives from autocorrelation function approaches},
  series = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature},
  volume    = {515},
  journal   = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0301-0104},
  doi       = {10.1016/j.chemphys.2018.06.011},
  pages     = {728 -- 736},
  year      = {2018},
  abstract  = {Vibrationally resolved absorption and emission (fluorescence) spectra of perylene and its N-derivatives in gas phase and in solution (acetonitrile) were simulated using a time-dependent approach based on correlation functions determined by density functional theory. By systematically varying the number and position of N atoms, it is shown that the presence of nitrogen heteroatoms has a negligible effect on the molecular structure and geometric distortions upon electronic transitions, while spectral properties change: in particular the number of N atoms is important while their position is less decisive. Thus, the N-substitution can be used to fine-tune the optical properties of perylene-based molecules.},
  language  = {en}
}