% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@MISC{Rudin:1016806,
      author       = {Rudin, Stefan and Kowalski, Piotr and Klinkenberg, Martina
                      and Bornhake, Thomas and Bosbach, Dirk and Brandt, Felix},
      title        = {{S}imulation data for: {S}imulation of crystal growth by an
                      innovative hybrid {DFT}-continuum solvation approach:
                      {K}ink-site formation on barite (001)},
      publisher    = {Jülich DATA},
      reportid     = {FZJ-2023-03790},
      year         = {2023},
      abstract     = {The ability of a hybrid density functional theory
                      (DFT)-continuum solvation approach was tested to simulate
                      processes relevant to sorption and crystal growth at the
                      solid-water interface with the highest possible accuracy.
                      The focus was on studying the nucleation of Ba2+ kinks at
                      the (001) surface, which is relevant to barite growth. This
                      dataset contains the relaxed structures including their
                      final energy of all simulations performed to test and verify
                      the method.},
      cin          = {IEK-6 / IEK-13},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1411 - Nuclear Waste Disposal (POF4-141) / Verbundprojekt
                      KRIMI: Kinetik der Radionuklidimmobilisierung durch
                      endlagerrelevante Mischkristalle, Teilprojekt B (02NUK056B)},
      pid          = {G:(DE-HGF)POF4-1411 / G:(BMBF)02NUK056B},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.26165/JUELICH-DATA/7H8VDF},
      url          = {https://juser.fz-juelich.de/record/1016806},
}