@article{13734,
  author       = {{Schmidt, Wolf Gero and Glutsch, S. and Hahn, P. H. and Bechstedt, F.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{085307}},
  title        = {{{EfficientO(N2)method to solve the Bethe-Salpeter equation}}},
  doi          = {{10.1103/physrevb.67.085307}},
  volume       = {{67}},
  year         = {{2003}},
}

@article{13735,
  author       = {{Seino, K. and Schmidt, Wolf Gero and Furthmüller, J. and Bechstedt, F.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{235323}},
  title        = {{{Chemisorption of pyrrole and polypyrrole on Si(001)}}},
  doi          = {{10.1103/physrevb.66.235323}},
  volume       = {{66}},
  year         = {{2003}},
}

@article{13729,
  abstract     = {{<jats:p> The functionalization of the Si(001) surface by pyrrole and polypyrrole is investigated by means of first-principles pseudopotential calculations. We find dissociative reactions, leading to the partial fragmentation of the molecule, to be energetically most favored for pyrrole adsorption. The lowest-energy configuration for monolayer coverage is characterized by pyrrole rings bonded to the surface via Si–N linkage. In coexistence with adsorption geometries where both N and C are bonded to the surface, this structure accounts very well for the available experimental data. Chemisorption of pyrrole is found to effectively passivate the Si(001) surface, irrespective of the details of the adsorption geometry. The formation of well-ordered polypyrrole structures on Si(001) may require chemical modifications of the polypyrrole chains in order to account for the lattice mismatch. </jats:p>}},
  author       = {{Schmidt, Wolf Gero and Seino, K.}},
  issn         = {{0218-625X}},
  journal      = {{Surface Review and Letters}},
  number       = {{2-3}},
  pages        = {{221--226}},
  title        = {{{Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles}}},
  doi          = {{10.1142/s0218625x03004901}},
  volume       = {{10}},
  year         = {{2003}},
}

@article{13730,
  abstract     = {{<jats:p> The influence of hydrogen on the reconstruction of InP(001) surfaces is studied by first-principles calculations. One-monolayer phosphorus forming oppositely buckled dimers with one hydrogen adsorbed per dimer is energetically favored for a wide range of surface preparation conditions. The electronic structure and STM image calculated for this adsorbate geometry agree well with the experimental findings obtained after annealing of MOVPE-grown InP samples. The Si(001)-like surface ordering as well as the surface band gap of more than 1 eV, supposedly arising from electron correlation effects [Li et al., Phys. Rev. Lett.82, 1879 (1999)], are naturally explained by the hydrogen-stabilized surface structure favored by the total-energy calculations. </jats:p>}},
  author       = {{Hahn, P. H. and Schmidt, Wolf Gero}},
  issn         = {{0218-625X}},
  journal      = {{Surface Review and Letters}},
  number       = {{2-3}},
  pages        = {{163--167}},
  title        = {{{Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation}}},
  doi          = {{10.1142/s0218625x03004913}},
  volume       = {{10}},
  year         = {{2003}},
}

@article{13728,
  author       = {{Hahn, P. H. and Schmidt, Wolf Gero and Bechstedt, F. and Pulci, O. and Del Sole, R.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{033311}},
  title        = {{{P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations}}},
  doi          = {{10.1103/physrevb.68.033311}},
  volume       = {{68}},
  year         = {{2003}},
}

@article{13733,
  author       = {{Schmidt, Wolf Gero and Hahn, P. H. and Bechstedt, F. and Esser, N. and Vogt, P. and Wange, A. and Richter, W.}},
  issn         = {{0031-9007}},
  journal      = {{Physical Review Letters}},
  number       = {{12}},
  pages        = {{126101}},
  title        = {{{InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure}}},
  doi          = {{10.1103/physrevlett.90.126101}},
  volume       = {{90}},
  year         = {{2003}},
}

@article{13726,
  author       = {{Castillo, C. and Mendoza, Bernardo S. and Schmidt, Wolf Gero and Hahn, P. H. and Bechstedt, F.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{041310(R)}},
  title        = {{{Layer-by-layer analysis of surface reflectance anisotropy in semiconductors}}},
  doi          = {{10.1103/physrevb.68.041310}},
  volume       = {{68}},
  year         = {{2003}},
}

@article{13727,
  author       = {{Wang, Shuchun and Lu, Wenchang and Schmidt, Wolf Gero and Bernholc, J.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{035329}},
  title        = {{{Nanowire-induced optical anisotropy of the Si(111)-In surface}}},
  doi          = {{10.1103/physrevb.68.035329}},
  volume       = {{68}},
  year         = {{2003}},
}

@article{13732,
  author       = {{Seino, K. and Schmidt, Wolf Gero and Preuss, M. and Bechstedt, F.}},
  issn         = {{1520-6106}},
  journal      = {{The Journal of Physical Chemistry B}},
  pages        = {{5031--5035}},
  title        = {{{Uracil Adsorbed on Si(001):  Structure and Energetics}}},
  doi          = {{10.1021/jp0342531}},
  volume       = {{107}},
  year         = {{2003}},
}

@article{13725,
  author       = {{Lu, Wenchang and Schmidt, Wolf Gero and Bernholc, J.}},
  issn         = {{0163-1829}},
  journal      = {{Physical Review B}},
  pages        = {{115327}},
  title        = {{{Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface}}},
  doi          = {{10.1103/physrevb.68.115327}},
  volume       = {{68}},
  year         = {{2003}},
}

@article{13731,
  author       = {{Seino, K. and Schmidt, Wolf Gero and Furthmüller, J. and Bechstedt, F.}},
  issn         = {{0039-6028}},
  journal      = {{Surface Science}},
  pages        = {{988--992}},
  title        = {{{Chemisorption of pyrrole (C4H4NH) on Si(001) calculated from first-principles}}},
  doi          = {{10.1016/s0039-6028(03)00159-6}},
  volume       = {{532-535}},
  year         = {{2003}},
}

@article{13723,
  author       = {{Bechstedt, F. and Del Sole, R. and Glutsch, S. and Hahn, P. H. and Pulci, O. and Schmidt, Wolf Gero}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{3}},
  pages        = {{469--479}},
  title        = {{{Many-body and overlayer effects on surface optical properties}}},
  doi          = {{10.1002/pssb.200303827}},
  volume       = {{240}},
  year         = {{2003}},
}

@article{13724,
  author       = {{Pristovsek, M. and Tsukamoto, S. and Ohtake, A. and Koguchi, N. and Orr, B. G. and Schmidt, Wolf Gero and Bernholc, J.}},
  issn         = {{0370-1972}},
  journal      = {{physica status solidi (b)}},
  number       = {{1}},
  pages        = {{91--98}},
  title        = {{{Gallium-rich reconstructions on GaAs(001)}}},
  doi          = {{10.1002/pssb.200301885}},
  volume       = {{240}},
  year         = {{2003}},
}

@article{65344,
  author       = {{Droß-Krüpe, Kerstin and Becker, Armin}},
  journal      = {{hessenArchäologie}},
  pages        = {{99--103}},
  title        = {{{Nicht alle Wege führen nach Rom}}},
  year         = {{2003}},
}