@article{LindicSinhaMattssonetal.2022,
  author    = {Lindic, Tilen and Sinha, Shreya and Mattsson, Stefan and Paulus, Beate},
  title     = {Prediction of a model crystal structure for Ni2F5 by first-principles calculations},
  series = {Zeitschrift f{\"u}r Naturforschung : B, Chemical sciences},
  volume    = {77},
  journal   = {Zeitschrift f{\"u}r Naturforschung : B, Chemical sciences},
  number    = {6},
  publisher = {De Gruyter},
  address   = {Berlin},
  issn      = {0932-0776},
  doi       = {10.1515/znb-2022-0072},
  pages     = {469 -- 473},
  year      = {2022},
  abstract  = {Electrochemical fluorination in anhydrous HF, also known as the Simons process, is a widely used industrial method for fluorination of organic compounds. Its mechanism, being not so well understood, has long been debated and is believed to involve higher valent nickel fluorides formed on the nickel-plated anode during the process. One of these is speculated to be Ni2F5, which was previously reported in the literature and assigned via infrared spectroscopy, but its crystal structure is not yet known. We have identified known crystal structures of compounds with similar stoichiometries as Ni2F5 and utilized them as a starting point for our periodic DFT investigations, applying the PBE+U method. Ni2F5 as the most stable polymorph was found to be of the same crystal structure as another mixed valent fluoride, Cr2F5. The calculated lattice parameters are a = 7.24 angstrom, b = 7.40 angstrom, c = 7.08 angstrom and beta = 118.9 degrees with an antiferromagnetic ordering of the nickel magnetic moments.},
  language  = {en}
}
@article{WirthSchachtSaalfranketal.2016,
  author    = {Wirth, Jonas and Schacht, Julia and Saalfrank, Peter and Paulus, Beate},
  title     = {Fluorination of the Hydroxylated alpha-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study},
  series = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  volume    = {120},
  journal   = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1932-7447},
  doi       = {10.1021/acs.jpcc.5b10975},
  pages     = {9713 -- 9718},
  year      = {2016},
  abstract  = {Fluorination of the hydroxylated alpha-Al2O3 (0001) surface is studied using periodic density functional theory calculations. On the basis of a hypothetical reaction substituting surface hydroxyl groups with fluorine atoms, we find surface fluorination to be strongly exergonic but kinetically hindered. Fluorinated surface areas turn out to be rather hydrophobic as compared to hydroxylated areas, suggesting fluorination as a potential route for tuning oxide surface properties such as hydrophilicity.},
  language  = {en}
}
@article{KenfackBanerjeePaulus2012,
  author    = {Kenfack, A. and Banerjee, Shiladitya and Paulus, Beate},
  title     = {Probing electron correlation in molecules via quantum fluxes},
  series = {Physical review : A, Atomic, molecular, and optical physics},
  volume    = {85},
  journal   = {Physical review : A, Atomic, molecular, and optical physics},
  number    = {3},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {1050-2947},
  doi       = {10.1103/PhysRevA.85.032501},
  pages     = {6},
  year      = {2012},
  abstract  = {We present quantum simulations of a vibrating hydrogen molecule H-2 and address the issue of electron correlation. After appropriately setting the frame and the observer plane, we were able to determine precisely the number of electrons and nuclei which actually flow by evaluating electronic and nuclear fluxes. This calculation is repeated for three levels of quantum chemistry, for which we account for no correlation, Hartree-Fock, static correlation, and dynamic correlation. Exciting each of these systems with the same amount of energy, we show that the electron correlation can be revealed with the knowledge of quantum fluxes. This is evidenced by a clear sensitivity of these fluxes to electron correlation. In particular, we find that this correlation remarkably enhances more electronic yield than the nuclear one. It turns out that less electrons accompany the nuclei in Hartree-Fock than in the correlation cases.},
  language  = {en}
}