@article{KroenerEhlertSaalfranketal.2011,
  author    = {Kr{\"o}ner, Dominik and Ehlert, Christopher and Saalfrank, Peter and Holl{\"a}nder, Andreas},
  title     = {Ab initio calculations for XPS chemical shifts of poly(vinyl-trifluoroacetate) using trimer models},
  series = {Surface science},
  volume    = {605},
  journal   = {Surface science},
  number    = {15-16},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0039-6028},
  doi       = {10.1016/j.susc.2011.05.021},
  pages     = {1516 -- 1524},
  year      = {2011},
  abstract  = {X-ray photoelectron spectra (XPS) of the polymer poly(vinyl-trifluoroacetate) show C(1s) binding energy shifts which are unusual because they are influenced by atoms which are several bonds away from the probed atom. In this work, the influence of the trifluoroacetate substituent on the 1s ionization potential of the carbon atoms of the polyethylene chain is investigated theoretically using mono-substituted, diad and triad models of trimers representing the polymer. Carbon 1s ionization energies are calculated by the Hartree-Fock theory employing Koopmans' theorem. The influence of the configuration and conformation of the functional groups as well as the degree of substitution are found to be important determinants of XPS spectra. It is further found that the 1s binding energy correlates in a linear fashion, with the total electrostatic potential at the position of the probe atom, and depends not only on nearest neighbor effects. This may have implications for the interpretation of high-resolution XP spectra.},
  language  = {en}
}
@article{Kroener2011,
  author    = {Kr{\"o}ner, Dominik},
  title     = {Chiral distinction by ultrashort laser pulses electron wavepacket dynamics incorporating magnetic interactions},
  series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  volume    = {115},
  journal   = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  number    = {50},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1089-5639},
  doi       = {10.1021/jp207270s},
  pages     = {14510 -- 14518},
  year      = {2011},
  abstract  = {The qualitative and quantitative distinction of enantiomers is one of the key issues in chemical analysis. In the last years, circular dichroism (CD) has been combined with laser ionization mass spectrometry (LIMS), applying resonance enhanced multiphoton ionization (REMPI) with ultrashort laser pulses. We present theoretical investigations on the CD in the populations of the first electronic excited state of the REMPI process, caused by the interaction of 3-methylcyclopentanone with either left or right circular polarized fs-laser pulses. For this we performed multistate laser driven many electron dynamics based on ab initio electronic structure calculations, namely, TD-CIS(D)/6-311++(2d,2p). For a theoretical description of these experiments, a complete description of the field-dipole correlation is mandatory, including both electric field electric dipole and magnetic field magnetic dipole interactions. The effect of various pulse parameters on the CD are analyzed and compared with experimental results to gain further understanding of the key elements for an optimal distinction of enantiomers.},
  language  = {en}
}
@article{KroenerKruegerThesen2011,
  author    = {Kr{\"o}ner, Dominik and Kr{\"u}ger, Hartmut and Thesen, Manuel W.},
  title     = {Electronic structure calculations for Hole-Transporting Triphenylamine Derivatives in Polymer Light-Emitting Diodes},
  series = {Macromolecular theory and simulations},
  volume    = {20},
  journal   = {Macromolecular theory and simulations},
  number    = {9},
  publisher = {Wiley-Blackwell},
  address   = {Malden},
  issn      = {1022-1344},
  doi       = {10.1002/mats.201100016},
  pages     = {790 -- 805},
  year      = {2011},
  abstract  = {Hole-transporting polymers based on polyethene-triphenylamine derivatives are investigated with respect to their UV/Vis spectra. Two substituents, N-phenyl-1-naphthylamine and carbazole, are examined as their respective polymer light-emitting diodes (PLEDs) show very different luminous efficiencies. In order to identify the origin of these phenomena electronic structure calculations based on TD-DFT were performed using monomer models of the hole-transporting polymers. In experiment these hole-transporting polymers show very specific differences in their absorption and emission (fluorescence and phosphorescence) spectra. The analysis of the simulated absorption and emission spectra, the MOs as well as the ground and excited state geometries give explanations for the different optical performances of the corresponding PLEDs.},
  language  = {en}
}