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347 Publications
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B, 74(4). https://doi.org/10.1103/physrevb.74.045422
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2006 | Journal Article | LibreCat-ID: 13691
Biering, S., Hermann, A., & Schmidt, W. G. (2006). Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Physical Review B, 73(23). https://doi.org/10.1103/physrevb.73.235429
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2006 | Journal Article | LibreCat-ID: 13692
Schmidt, W. G., Hermann, A., Fuchs, F., & Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530. https://doi.org/10.1016/j.cap.2005.11.069
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2006 | Journal Article | LibreCat-ID: 13693
Schmidt, W. G., & Seino, K. (2006). Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping. Current Applied Physics, 6, 331–333. https://doi.org/10.1016/j.cap.2005.11.012
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2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Schmidt, W. G., & Ohtake, A. (2006). Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions. Physical Review B, 73(3). https://doi.org/10.1103/physrevb.73.035317
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2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2006). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
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2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., Bechstedt, F., & Schmidt, W. G. (2006). Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Physical Review B, 73(20). https://doi.org/10.1103/physrevb.73.205101
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2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., Seino, K., Hahn, P. H., & Schmidt, W. G. (2005). Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245114
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2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Schmidt, W. G., & Bechstedt, F. (2005). Attracted by Long-Range Electron Correlation: Adenine on Graphite. Physical Review Letters, 95(18). https://doi.org/10.1103/physrevlett.95.186101
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2005 | Journal Article | LibreCat-ID: 13698
Schmidt, W. G. (2005). Calculation of reflectance anisotropy for semiconductor surface exploration. Physica Status Solidi (B), 242(13), 2751–2764. https://doi.org/10.1002/pssb.200541112
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2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2005). Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN. Physica Status Solidi (B), 242(13), 2720–2728. https://doi.org/10.1002/pssb.200541128
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2005 | Journal Article | LibreCat-ID: 13700
Esser, N., Rakel, M., Cobet, C., Schmidt, W. G., Braun, W., & Cardona, M. (2005). VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations. Physica Status Solidi (B), 242(13), 2601–2609. https://doi.org/10.1002/pssb.200541315
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2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations. The Journal of Physical Chemistry B, 109, 17649–17653. https://doi.org/10.1021/jp0501087
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2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Understanding the optical anisotropy of oxidized Si(001) surfaces. Physical Review B, 72(7). https://doi.org/10.1103/physrevb.72.075353
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2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2005). Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110). Physical Review Letters, 94. https://doi.org/10.1103/physrevlett.94.236102
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2005 | Journal Article | LibreCat-ID: 13704
Seino, K., & Schmidt, W. G. (2005). Conformation-selective adsorption of 2,3-butanediol on Si(001). Surface Science, 191–196. https://doi.org/10.1016/j.susc.2005.04.029
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2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.195209
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2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Optical response ofπ-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.153311
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2005 | Journal Article | LibreCat-ID: 13707
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response. The Journal of Physical Chemistry B, 109, 7928–7933. https://doi.org/10.1021/jp0500182
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2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Schmidt, W. G., Seino, K., Preuss, M., Bechstedt, F., & Bernholc, J. (2005). Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding. Physical Review Letters, 94, 037404. https://doi.org/10.1103/physrevlett.94.037404
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2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2005). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
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2004 | Journal Article | LibreCat-ID: 13710
Ohtake, A., Kocán, P., Seino, K., Schmidt, W. G., & Koguchi, N. (2004). Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase. Physical Review Letters, 93, 266101. https://doi.org/10.1103/physrevlett.93.266101
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2004 | Journal Article | LibreCat-ID: 13711
Seino, K., & Schmidt, W. G. (2004). H2O on Si(001): surface optical anisotropy from first-principles calculations. Surface Science, 571(157), 157–160. https://doi.org/10.1016/j.susc.2004.08.012
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2004 | Journal Article | LibreCat-ID: 13712
Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R., … Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, S4323–S4334. https://doi.org/10.1088/0953-8984/16/39/007
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2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., Pulci, O., Sole, R. D., Marini, A., Hahn, P., Schmidt, W. G., & Bechstedt, F. (2004). The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra. Journal of Physics: Condensed Matter, 16, S4313–S4322. https://doi.org/10.1088/0953-8984/16/39/006
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2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., Schmidt, W. G., Seino, K., & Bechstedt, F. (2004). Methylchloride adsorbed on Si(001): an ab initio study. Applied Surface Science, 234, 155–161. https://doi.org/10.1016/j.apsusc.2004.05.041
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2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G., … Bernholc, J. (2004). Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy. Applied Surface Science, 234, 302–306. https://doi.org/10.1016/j.apsusc.2004.05.114
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2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection. Physical Review Letters, 93(3). https://doi.org/10.1103/physrevlett.93.036101
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2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2004). Methyl Chloride Adsorption on Si(001)−Electronic Structure. The Journal of Physical Chemistry B, 108, 7809–7813. https://doi.org/10.1021/jp049661z
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2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Organic modification of surface electronic properties: A first-principles study of uracil on Si(001). Physical Review B, 69, 245309. https://doi.org/10.1103/physrevb.69.245309
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2004 | Journal Article | LibreCat-ID: 13720
Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, F., Lu, W., Wang, S., & Bernholc, J. (2004). Calculation of surface optical properties: from qualitative understanding to quantitative predictions. Thin Solid Films, 455–456, 764–771. https://doi.org/10.1016/j.tsf.2003.11.263
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2004 | Journal Article | LibreCat-ID: 13721
Seino, K., & Schmidt, W. G. (2004). Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions. Surface Science, 548, 183–186. https://doi.org/10.1016/j.susc.2003.11.002
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2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., & Bechstedt, F. (2004). Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. Journal of Computational Chemistry, 25(1), 112–122. https://doi.org/10.1002/jcc.10372
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2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., Del Sole, R., Glutsch, S., Hahn, P. H., Pulci, O., & Schmidt, W. G. (2003). Many-body and overlayer effects on surface optical properties. Physica Status Solidi (B), 240(3), 469–479. https://doi.org/10.1002/pssb.200303827
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2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., Tsukamoto, S., Ohtake, A., Koguchi, N., Orr, B. G., Schmidt, W. G., & Bernholc, J. (2003). Gallium-rich reconstructions on GaAs(001). Physica Status Solidi (B), 240(1), 91–98. https://doi.org/10.1002/pssb.200301885
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2003 | Journal Article | LibreCat-ID: 13725
Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface. Physical Review B, 68, 115327. https://doi.org/10.1103/physrevb.68.115327
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2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., Mendoza, B. S., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2003). Layer-by-layer analysis of surface reflectance anisotropy in semiconductors. Physical Review B, 68, 041310(R). https://doi.org/10.1103/physrevb.68.041310
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2003 | Journal Article | LibreCat-ID: 13727
Wang, S., Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Nanowire-induced optical anisotropy of the Si(111)-In surface. Physical Review B, 68, 035329. https://doi.org/10.1103/physrevb.68.035329
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2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., Schmidt, W. G., Bechstedt, F., Pulci, O., & Del Sole, R. (2003). P-richGaP(001)(2×1)/(2×2)surface: A hydrogen-adsorbate structure determined from first-principles calculations. Physical Review B, 68, 033311. https://doi.org/10.1103/physrevb.68.033311
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2003 | Journal Article | LibreCat-ID: 13729
Schmidt, W. G., & Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226. https://doi.org/10.1142/s0218625x03004901
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2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., & Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. Surface Review and Letters, 10(2–3), 163–167. https://doi.org/10.1142/s0218625x03004913
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2003 | Journal Article | LibreCat-ID: 13732
Seino, K., Schmidt, W. G., Preuss, M., & Bechstedt, F. (2003). Uracil Adsorbed on Si(001): Structure and Energetics. The Journal of Physical Chemistry B, 107, 5031–5035. https://doi.org/10.1021/jp0342531
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2003 | Journal Article | LibreCat-ID: 13733
Schmidt, W. G., Hahn, P. H., Bechstedt, F., Esser, N., Vogt, P., Wange, A., & Richter, W. (2003). InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure. Physical Review Letters, 90(12), 126101. https://doi.org/10.1103/physrevlett.90.126101
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2003 | Journal Article | LibreCat-ID: 13734
Schmidt, W. G., Glutsch, S., Hahn, P. H., & Bechstedt, F. (2003). EfficientO(N2)method to solve the Bethe-Salpeter equation. Physical Review B, 67, 085307. https://doi.org/10.1103/physrevb.67.085307
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2003 | Journal Article | LibreCat-ID: 13735
Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2003). Chemisorption of pyrrole and polypyrrole on Si(001). Physical Review B, 66, 235323. https://doi.org/10.1103/physrevb.66.235323
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2002 | Journal Article | LibreCat-ID: 13736
Schmidt, W. G., Bechstedt, F., Lu, W., & Bernholc, J. (2002). Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001). Physical Review B, 66, 0855334. https://doi.org/10.1103/physrevb.66.085334
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2002 | Journal Article | LibreCat-ID: 13737
Seino, K., Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). Structure and energetics of Ga-rich GaAs() surfaces. Surface Science, 507–510, 406–410. https://doi.org/10.1016/s0039-6028(02)01278-5
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2002 | Journal Article | LibreCat-ID: 13738
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties. Applied Surface Science, 190, 264–268. https://doi.org/10.1016/s0169-4332(01)00862-5
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2002 | Journal Article | LibreCat-ID: 13739
Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. Applied Physics A: Materials Science & Processing, 75, 89–99. https://doi.org/10.1007/s003390101058
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2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2002). Bulk Excitonic Effects in Surface Optical Spectra. Physical Review Letters, 88(1). https://doi.org/10.1103/physrevlett.88.016402
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