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