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347 Publications


2006 | Journal Article | LibreCat-ID: 13690
C. Thierfelder, A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations,” Physical Review B, vol. 74, no. 4, 2006.
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2006 | Journal Article | LibreCat-ID: 13691
S. Biering, A. Hermann, and W. G. Schmidt, “Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions,” Physical Review B, vol. 73, no. 23, 2006.
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2006 | Journal Article | LibreCat-ID: 13692
W. G. Schmidt, A. Hermann, F. Fuchs, and F. Bechstedt, “Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation,” Current Applied Physics, vol. 6, pp. 525–530, 2006.
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2006 | Journal Article | LibreCat-ID: 13693
W. G. Schmidt and K. Seino, “Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping,” Current Applied Physics, vol. 6, pp. 331–333, 2006.
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2006 | Journal Article | LibreCat-ID: 13694
K. Seino, W. G. Schmidt, and A. Ohtake, “Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions,” Physical Review B, vol. 73, no. 3, 2006.
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2006 | Journal Article | LibreCat-ID: 13695
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics,” Physical Review B, vol. 72, no. 24, 2006.
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2006 | Journal Article | LibreCat-ID: 13845
F. Ortmann, F. Bechstedt, and W. G. Schmidt, “Semiempirical van der Waals correction to the density functional description of solids and molecular structures,” Physical Review B, vol. 73, no. 20, 2006.
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2005 | Journal Article | LibreCat-ID: 13696
F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, “Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl,” Physical Review B, vol. 72, no. 24, 2005.
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2005 | Journal Article | LibreCat-ID: 13697
F. Ortmann, W. G. Schmidt, and F. Bechstedt, “Attracted by Long-Range Electron Correlation: Adenine on Graphite,” Physical Review Letters, vol. 95, no. 18, 2005.
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2005 | Journal Article | LibreCat-ID: 13698
W. G. Schmidt, “Calculation of reflectance anisotropy for semiconductor surface exploration,” physica status solidi (b), vol. 242, no. 13, pp. 2751–2764, 2005.
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2005 | Journal Article | LibreCat-ID: 13699
P. H. Hahn, K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN,” physica status solidi (b), vol. 242, no. 13, pp. 2720–2728, 2005.
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2005 | Journal Article | LibreCat-ID: 13700
N. Esser, M. Rakel, C. Cobet, W. G. Schmidt, W. Braun, and M. Cardona, “VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations,” physica status solidi (b), vol. 242, no. 13, pp. 2601–2609, 2005.
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2005 | Journal Article | LibreCat-ID: 13701
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations,” The Journal of Physical Chemistry B, vol. 109, pp. 17649–17653, 2005.
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2005 | Journal Article | LibreCat-ID: 13702
F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Understanding the optical anisotropy of oxidized Si(001) surfaces,” Physical Review B, vol. 72, no. 7, 2005.
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2005 | Journal Article | LibreCat-ID: 13703
M. Preuss, W. G. Schmidt, and F. Bechstedt, “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110),” Physical Review Letters, vol. 94, 2005.
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2005 | Journal Article | LibreCat-ID: 13704
K. Seino and W. G. Schmidt, “Conformation-selective adsorption of 2,3-butanediol on Si(001),” Surface Science, pp. 191–196, 2005.
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2005 | Journal Article | LibreCat-ID: 13705
R. Leitsmann, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “Second-harmonic polarizability including electron-hole attraction from band-structure theory,” Physical Review B, vol. 71, 2005.
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2005 | Journal Article | LibreCat-ID: 13706
A. Hermann, W. G. Schmidt, and F. Bechstedt, “Optical response ofπ-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study,” Physical Review B, vol. 71, 2005.
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2005 | Journal Article | LibreCat-ID: 13707
A. Hermann, W. G. Schmidt, and F. Bechstedt, “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response,” The Journal of Physical Chemistry B, vol. 109, pp. 7928–7933, 2005.
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2005 | Journal Article | LibreCat-ID: 13709
P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding,” Physical Review Letters, vol. 94, p. 037404, 2005.
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2005 | Journal Article | LibreCat-ID: 13846
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics,” Physical Review B, vol. 72, no. 24, 2005.
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2004 | Journal Article | LibreCat-ID: 13710
A. Ohtake, P. Kocán, K. Seino, W. G. Schmidt, and N. Koguchi, “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase,” Physical Review Letters, vol. 93, p. 266101, 2004.
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2004 | Journal Article | LibreCat-ID: 13711
K. Seino and W. G. Schmidt, “H2O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004.
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2004 | Journal Article | LibreCat-ID: 13712
W. G. Schmidt et al., “Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions,” Journal of Physics: Condensed Matter, vol. 16, pp. S4323–S4334, 2004.
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2004 | Journal Article | LibreCat-ID: 13713
M. Palummo et al., “The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra,” Journal of Physics: Condensed Matter, vol. 16, pp. S4313–S4322, 2004.
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2004 | Journal Article | LibreCat-ID: 13715
M. Preuss, W. G. Schmidt, K. Seino, and F. Bechstedt, “Methylchloride adsorbed on Si(001): an ab initio study,” Applied Surface Science, vol. 234, pp. 155–161, 2004.
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2004 | Journal Article | LibreCat-ID: 13716
K. Fleischer et al., “Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy,” Applied Surface Science, vol. 234, pp. 302–306, 2004.
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2004 | Journal Article | LibreCat-ID: 13717
K. Seino, W. G. Schmidt, and F. Bechstedt, “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection,” Physical Review Letters, vol. 93, no. 3, 2004.
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2004 | Journal Article | LibreCat-ID: 13718
M. Preuss, W. G. Schmidt, and F. Bechstedt, “Methyl Chloride Adsorption on Si(001)−Electronic Structure,” The Journal of Physical Chemistry B, vol. 108, pp. 7809–7813, 2004.
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2004 | Journal Article | LibreCat-ID: 13719
K. Seino, W. G. Schmidt, and F. Bechstedt, “Organic modification of surface electronic properties: A first-principles study of uracil on Si(001),” Physical Review B, vol. 69, p. 245309, 2004.
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2004 | Journal Article | LibreCat-ID: 13720
W. G. Schmidt et al., “Calculation of surface optical properties: from qualitative understanding to quantitative predictions,” Thin Solid Films, vol. 455–456, pp. 764–771, 2004.
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2004 | Journal Article | LibreCat-ID: 13721
K. Seino and W. G. Schmidt, “Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions,” Surface Science, vol. 548, pp. 183–186, 2004.
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2004 | Journal Article | LibreCat-ID: 13722
M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004.
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2003 | Journal Article | LibreCat-ID: 13723
F. Bechstedt, R. Del Sole, S. Glutsch, P. H. Hahn, O. Pulci, and W. G. Schmidt, “Many-body and overlayer effects on surface optical properties,” physica status solidi (b), vol. 240, no. 3, pp. 469–479, 2003.
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2003 | Journal Article | LibreCat-ID: 13724
M. Pristovsek et al., “Gallium-rich reconstructions on GaAs(001),” physica status solidi (b), vol. 240, no. 1, pp. 91–98, 2003.
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2003 | Journal Article | LibreCat-ID: 13725
W. Lu, W. G. Schmidt, and J. Bernholc, “Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface,” Physical Review B, vol. 68, p. 115327, 2003.
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2003 | Journal Article | LibreCat-ID: 13726
C. Castillo, B. S. Mendoza, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “Layer-by-layer analysis of surface reflectance anisotropy in semiconductors,” Physical Review B, vol. 68, p. 041310(R), 2003.
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2003 | Journal Article | LibreCat-ID: 13727
S. Wang, W. Lu, W. G. Schmidt, and J. Bernholc, “Nanowire-induced optical anisotropy of the Si(111)-In surface,” Physical Review B, vol. 68, p. 035329, 2003.
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2003 | Journal Article | LibreCat-ID: 13728
P. H. Hahn, W. G. Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole, “P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations,” Physical Review B, vol. 68, p. 033311, 2003.
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2003 | Journal Article | LibreCat-ID: 13729
W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003.
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2003 | Journal Article | LibreCat-ID: 13730
P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation,” Surface Review and Letters, vol. 10, no. 2–3, pp. 163–167, 2003.
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2003 | Journal Article | LibreCat-ID: 13732
K. Seino, W. G. Schmidt, M. Preuss, and F. Bechstedt, “Uracil Adsorbed on Si(001):  Structure and Energetics,” The Journal of Physical Chemistry B, vol. 107, pp. 5031–5035, 2003.
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2003 | Journal Article | LibreCat-ID: 13733
W. G. Schmidt et al., “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure,” Physical Review Letters, vol. 90, no. 12, p. 126101, 2003.
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2003 | Journal Article | LibreCat-ID: 13734
W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, “EfficientO(N2)method to solve the Bethe-Salpeter equation,” Physical Review B, vol. 67, p. 085307, 2003.
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2003 | Journal Article | LibreCat-ID: 13735
K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Chemisorption of pyrrole and polypyrrole on Si(001),” Physical Review B, vol. 66, p. 235323, 2003.
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2002 | Journal Article | LibreCat-ID: 13736
W. G. Schmidt, F. Bechstedt, W. Lu, and J. Bernholc, “Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001),” Physical Review B, vol. 66, p. 0855334, 2002.
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2002 | Journal Article | LibreCat-ID: 13737
K. Seino, W. G. Schmidt, F. Bechstedt, and J. Bernholc, “Structure and energetics of Ga-rich GaAs() surfaces,” Surface Science, vol. 507–510, pp. 406–410, 2002.
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2002 | Journal Article | LibreCat-ID: 13738
W. G. Schmidt, F. Bechstedt, and J. Bernholc, “GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties,” Applied Surface Science, vol. 190, pp. 264–268, 2002.
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2002 | Journal Article | LibreCat-ID: 13739
W. G. Schmidt, “III-V compound semiconductor (001) surfaces,” Applied Physics A: Materials Science & Processing, vol. 75, pp. 89–99, 2002.
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2002 | Journal Article | LibreCat-ID: 13740
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Bulk Excitonic Effects in Surface Optical Spectra,” Physical Review Letters, vol. 88, no. 1, 2002.
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