@article{13507,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  title        = {{{GaNm-plane: Atomic structure, surface bands, and optical response}}},
  doi          = {{10.1103/physrevb.91.035302}},
  volume       = {{91}},
  year         = {{2015}},
}

@article{13498,
  author       = {{Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{21-22}},
  pages        = {{1672--1685}},
  title        = {{{The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†}}},
  doi          = {{10.1002/jcc.23983}},
  volume       = {{36}},
  year         = {{2015}},
}

@article{13497,
  author       = {{Baghbanpourasl, Amirreza and Schmidt, Wolf Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld, Peter and Hingerl, Kurt}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{231--236}},
  title        = {{{Water adsorbate influence on the Cu(110) surface optical response}}},
  doi          = {{10.1016/j.susc.2015.07.020}},
  volume       = {{641}},
  year         = {{2015}},
}

@article{13818,
  author       = {{Neuba, Adam and Rohrmüller, Martin and Hölscher, Rebecca and Schmidt, Wolf Gero and Henkel, Gerald}},
  issn         = {{0020-1693}},
  journal      = {{Inorganica Chimica Acta}},
  pages        = {{225--238}},
  title        = {{{A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry}}},
  doi          = {{10.1016/j.ica.2015.03.015}},
  volume       = {{430}},
  year         = {{2015}},
}

@article{10036,
  author       = {{Hölscher, Rebecca and Schmidt, Wolf Gero and Sanna, Simone}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{10213--10220}},
  title        = {{{Modeling LiNbO3 Surfaces at Ambient Conditions}}},
  doi          = {{10.1021/jp502936f}},
  year         = {{2014}},
}

@article{13510,
  author       = {{Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{29-30}},
  pages        = {{2146--2161}},
  title        = {{{Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)}}},
  doi          = {{10.1002/jcc.23740}},
  volume       = {{35}},
  year         = {{2014}},
}

@article{13509,
  author       = {{Oh, Deok Mahn and Wippermann, S. and Schmidt, Wolf Gero and Yeom, Han Woong}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{15}},
  title        = {{{Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations}}},
  doi          = {{10.1103/physrevb.90.155432}},
  volume       = {{90}},
  year         = {{2014}},
}

@article{13511,
  author       = {{Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  title        = {{{The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}}},
  doi          = {{10.1088/0953-8984/26/25/253201}},
  volume       = {{26}},
  year         = {{2014}},
}

@article{13513,
  author       = {{Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}}},
  doi          = {{10.1103/physrevb.89.165431}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13516,
  author       = {{Sanna, S. and Schmidt, Wolf Gero and Rode, S. and Klassen, S. and Kühnle, A.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory}}},
  doi          = {{10.1103/physrevb.89.075403}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13514,
  author       = {{Li, Yanlu and Schmidt, Wolf Gero and Sanna, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{9}},
  title        = {{{IntrinsicLiNbO3point defects from hybrid density functional calculations}}},
  doi          = {{10.1103/physrevb.89.094111}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13512,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero and Thissen, Peter}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{8007--8013}},
  title        = {{{Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)}}},
  doi          = {{10.1021/jp500170t}},
  volume       = {{118}},
  year         = {{2014}},
}

@article{13515,
  author       = {{Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}},
  issn         = {{0169-4332}},
  journal      = {{Applied Surface Science}},
  pages        = {{70--78}},
  title        = {{{Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}}},
  doi          = {{10.1016/j.apsusc.2014.01.104}},
  year         = {{2014}},
}

@article{13508,
  author       = {{Guo, Q. and Paulheim, A. and Sokolowski, M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{29911--29918}},
  title        = {{{Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}}},
  doi          = {{10.1021/jp509663s}},
  volume       = {{118}},
  year         = {{2014}},
}

@article{13520,
  abstract     = {{Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition.}},
  author       = {{Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}},
  issn         = {{0015-0193}},
  journal      = {{Ferroelectrics}},
  keywords     = {{Ferroelectrics, vibrational properties, LiNbO3, LiTaO3, mixed crystals}},
  number       = {{1}},
  pages        = {{63--68}},
  title        = {{{Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}}},
  doi          = {{10.1080/00150193.2013.821893}},
  volume       = {{447}},
  year         = {{2013}},
}

@article{13524,
  author       = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Röppischer, Marcus and Cobet, Christoph and Esser, Norbert and Schupp, Thorsten and As, Donat J. and Feneberg, Martin and Goldhahn, Rüdiger}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  title        = {{{Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN}}},
  doi          = {{10.1103/physrevb.87.195210}},
  volume       = {{87}},
  year         = {{2013}},
}

@article{13517,
  author       = {{Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{1-2}},
  pages        = {{1--17}},
  title        = {{{Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}}},
  doi          = {{10.1002/jcc.23449}},
  volume       = {{35}},
  year         = {{2013}},
}

@article{13521,
  author       = {{Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  title        = {{{Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces}}},
  doi          = {{10.1103/physrevb.88.115422}},
  volume       = {{88}},
  year         = {{2013}},
}

@article{13523,
  author       = {{Longo, Roberto C. and Cho, Kyeongjae and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter}},
  issn         = {{1616-301X}},
  journal      = {{Advanced Functional Materials}},
  pages        = {{3471--3477}},
  title        = {{{Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations}}},
  doi          = {{10.1002/adfm.201202808}},
  volume       = {{23}},
  year         = {{2013}},
}

@article{13522,
  author       = {{Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{242--248}},
  title        = {{{Adsorption of PTCDA on NaCl(100) and KCl(100)}}},
  doi          = {{10.1016/j.susc.2013.08.003}},
  volume       = {{617}},
  year         = {{2013}},
}