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347 Publications
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., et al. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B, vol. 74, no. 4, 2006, doi:10.1103/physrevb.74.045422.
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2006 | Journal Article | LibreCat-ID: 13691
Biering, S., et al. “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, doi:10.1103/physrevb.73.235429.
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2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, et al. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics, vol. 6, 2006, pp. 525–30, doi:10.1016/j.cap.2005.11.069.
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2006 | Journal Article | LibreCat-ID: 13693
Schmidt, Wolf Gero, 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, 2006, pp. 331–33, doi:10.1016/j.cap.2005.11.012.
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2006 | Journal Article | LibreCat-ID: 13694
Seino, K., et al. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B, vol. 73, no. 3, 2006, doi:10.1103/physrevb.73.035317.
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2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2006, doi:10.1103/physrevb.72.245425.
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2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., et al. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B, vol. 73, no. 20, 2006, doi:10.1103/physrevb.73.205101.
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2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., et al. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245114.
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2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., et al. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters, vol. 95, no. 18, 2005, doi:10.1103/physrevlett.95.186101.
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2005 | Journal Article | LibreCat-ID: 13698
Schmidt, Wolf Gero. “Calculation of Reflectance Anisotropy for Semiconductor Surface Exploration.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2751–64, doi:10.1002/pssb.200541112.
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2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., et al. “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, 2005, pp. 2720–28, doi:10.1002/pssb.200541128.
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2005 | Journal Article | LibreCat-ID: 13700
Esser, N., et al. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2601–09, doi:10.1002/pssb.200541315.
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2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., et al. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 17649–53, doi:10.1021/jp0501087.
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2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., et al. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B, vol. 72, no. 7, 2005, doi:10.1103/physrevb.72.075353.
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2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., et al. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters, vol. 94, 2005, doi:10.1103/physrevlett.94.236102.
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2005 | Journal Article | LibreCat-ID: 13704
Seino, K., and Wolf Gero Schmidt. “Conformation-Selective Adsorption of 2,3-Butanediol on Si(001).” Surface Science, 2005, pp. 191–96, doi:10.1016/j.susc.2005.04.029.
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2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., et al. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.195209.
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2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., et al. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.153311.
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2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, et al. “Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 7928–33, doi:10.1021/jp0500182.
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2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., et al. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters, vol. 94, 2005, p. 037404, doi:10.1103/physrevlett.94.037404.
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2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245425.
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2004 | Journal Article | LibreCat-ID: 13710
Ohtake, Akihiro, et al. “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase.” Physical Review Letters, vol. 93, 2004, p. 266101, doi:10.1103/physrevlett.93.266101.
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2004 | Journal Article | LibreCat-ID: 13711
Seino, K., and Wolf Gero Schmidt. “H2O on Si(001): Surface Optical Anisotropy from First-Principles Calculations.” Surface Science, vol. 571, no. 157, 2004, pp. 157–60, doi:10.1016/j.susc.2004.08.012.
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2004 | Journal Article | LibreCat-ID: 13712
Schmidt, Wolf Gero, et al. “Oxidation- and Organic-Molecule-Induced Changes of the Si Surface Optical Anisotropy:Ab Initiopredictions.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4323–34, doi:10.1088/0953-8984/16/39/007.
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2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., et al. “The Bethe–Salpeter Equation: A First-Principles Approach for Calculating Surface Optical Spectra.” Journal of Physics: Condensed Matter, vol. 16, 2004, pp. S4313–22, doi:10.1088/0953-8984/16/39/006.
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2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., et al. “Methylchloride Adsorbed on Si(001): An Ab Initio Study.” Applied Surface Science, vol. 234, 2004, pp. 155–61, doi:10.1016/j.apsusc.2004.05.041.
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2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., 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, 2004, pp. 302–06, doi:10.1016/j.apsusc.2004.05.114.
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2004 | Journal Article | LibreCat-ID: 13717
Seino, K., et al. “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection.” Physical Review Letters, vol. 93, no. 3, 2004, doi:10.1103/physrevlett.93.036101.
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2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., et al. “Methyl Chloride Adsorption on Si(001)−Electronic Structure.” The Journal of Physical Chemistry B, vol. 108, 2004, pp. 7809–13, doi:10.1021/jp049661z.
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2004 | Journal Article | LibreCat-ID: 13719
Seino, K., et al. “Organic Modification of Surface Electronic Properties: A First-Principles Study of Uracil on Si(001).” Physical Review B, vol. 69, 2004, p. 245309, doi:10.1103/physrevb.69.245309.
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2004 | Journal Article | LibreCat-ID: 13720
Schmidt, Wolf Gero, et al. “Calculation of Surface Optical Properties: From Qualitative Understanding to Quantitative Predictions.” Thin Solid Films, vol. 455–456, 2004, pp. 764–71, doi:10.1016/j.tsf.2003.11.263.
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2004 | Journal Article | LibreCat-ID: 13721
Seino, K., and Wolf Gero Schmidt. “Reflectance Anisotropy of Uracil Covered Si(001) Surfaces: Ab Initio Predictions.” Surface Science, vol. 548, 2004, pp. 183–86, doi:10.1016/j.susc.2003.11.002.
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2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., et al. “Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials.” Journal of Computational Chemistry, vol. 25, no. 1, 2004, pp. 112–22, doi:10.1002/jcc.10372.
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2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., et al. “Many-Body and Overlayer Effects on Surface Optical Properties.” Physica Status Solidi (B), vol. 240, no. 3, 2003, pp. 469–79, doi:10.1002/pssb.200303827.
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2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., et al. “Gallium-Rich Reconstructions on GaAs(001).” Physica Status Solidi (B), vol. 240, no. 1, 2003, pp. 91–98, doi:10.1002/pssb.200301885.
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2003 | Journal Article | LibreCat-ID: 13725
Lu, Wenchang, et al. “Cycloaddition Reaction versus Dimer Cleavage at TheSi(001):C5H8interface.” Physical Review B, vol. 68, 2003, p. 115327, doi:10.1103/physrevb.68.115327.
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2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., et al. “Layer-by-Layer Analysis of Surface Reflectance Anisotropy in Semiconductors.” Physical Review B, vol. 68, 2003, p. 041310(R), doi:10.1103/physrevb.68.041310.
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2003 | Journal Article | LibreCat-ID: 13727
Wang, Shuchun, et al. “Nanowire-Induced Optical Anisotropy of the Si(111)-In Surface.” Physical Review B, vol. 68, 2003, p. 035329, doi:10.1103/physrevb.68.035329.
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2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., et al. “P-RichGaP(001)(2×1)/(2×2)Surface: A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” Physical Review B, vol. 68, 2003, p. 033311, doi:10.1103/physrevb.68.033311.
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2003 | Journal Article | LibreCat-ID: 13729
Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles.” Surface Review and Letters, vol. 10, no. 2–3, 2003, pp. 221–26, doi:10.1142/s0218625x03004901.
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2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001): Hydrogen Stabilization vs Electron Correlation.” Surface Review and Letters, vol. 10, no. 2–3, 2003, pp. 163–67, doi:10.1142/s0218625x03004913.
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2003 | Journal Article | LibreCat-ID: 13732
Seino, K., et al. “Uracil Adsorbed on Si(001): Structure and Energetics.” The Journal of Physical Chemistry B, vol. 107, 2003, pp. 5031–35, doi:10.1021/jp0342531.
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2003 | Journal Article | LibreCat-ID: 13733
Schmidt, Wolf Gero, et al. “InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure.” Physical Review Letters, vol. 90, no. 12, 2003, p. 126101, doi:10.1103/physrevlett.90.126101.
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2003 | Journal Article | LibreCat-ID: 13734
Schmidt, Wolf Gero, et al. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” Physical Review B, vol. 67, 2003, p. 085307, doi:10.1103/physrevb.67.085307.
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2003 | Journal Article | LibreCat-ID: 13735
Seino, K., et al. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” Physical Review B, vol. 66, 2003, p. 235323, doi:10.1103/physrevb.66.235323.
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2002 | Journal Article | LibreCat-ID: 13736
Schmidt, Wolf Gero, et al. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).” Physical Review B, vol. 66, 2002, p. 0855334, doi:10.1103/physrevb.66.085334.
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2002 | Journal Article | LibreCat-ID: 13737
Seino, K., et al. “Structure and Energetics of Ga-Rich GaAs() Surfaces.” Surface Science, vol. 507–510, 2002, pp. 406–10, doi:10.1016/s0039-6028(02)01278-5.
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2002 | Journal Article | LibreCat-ID: 13738
Schmidt, Wolf Gero, et al. “GaAs(001) Surface Reconstructions: Geometries, Chemical Bonding and Optical Properties.” Applied Surface Science, vol. 190, 2002, pp. 264–68, doi:10.1016/s0169-4332(01)00862-5.
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2002 | Journal Article | LibreCat-ID: 13739
Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” Applied Physics A: Materials Science & Processing, vol. 75, 2002, pp. 89–99, doi:10.1007/s003390101058.
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2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., et al. “Bulk Excitonic Effects in Surface Optical Spectra.” Physical Review Letters, vol. 88, no. 1, 2002, doi:10.1103/physrevlett.88.016402.
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