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
LibreCat: /record/13846
DOI: 10.1103/physrevb.72.245425

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
LibreCat: /record/13710
DOI: 10.1103/physrevlett.93.266101

Seino K, Schmidt WG. O 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
LibreCat: /record/13711
DOI: 10.1016/j.susc.2004.08.012

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;16:23-34. doi:10.1088/0953-8984/16/39/007
LibreCat: /record/13712
DOI: 10.1088/0953-8984/16/39/007

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;16:13-22. doi:10.1088/0953-8984/16/39/006
LibreCat: /record/13713
DOI: 10.1088/0953-8984/16/39/006

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
LibreCat: /record/13715
DOI: 10.1016/j.apsusc.2004.05.041

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
LibreCat: /record/13716
DOI: 10.1016/j.apsusc.2004.05.114

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
LibreCat: /record/13717
DOI: 10.1103/physrevlett.93.036101

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
LibreCat: /record/13718
DOI: 10.1021/jp049661z

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
LibreCat: /record/13719
DOI: 10.1103/physrevb.69.245309

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
LibreCat: /record/13720
DOI: 10.1016/j.tsf.2003.11.263

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
LibreCat: /record/13721
DOI: 10.1016/j.susc.2003.11.002

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
LibreCat: /record/13722
DOI: 10.1002/jcc.10372

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
LibreCat: /record/13723
DOI: 10.1002/pssb.200303827

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
LibreCat: /record/13724
DOI: 10.1002/pssb.200301885

Lu W, Schmidt WG, Bernholc J. Cycloaddition reaction versus dimer cleavage at theSi(001):interface. Physical Review B. 2003;68:115327. doi:10.1103/physrevb.68.115327
LibreCat: /record/13725
DOI: 10.1103/physrevb.68.115327

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
LibreCat: /record/13726
DOI: 10.1103/physrevb.68.041310

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
LibreCat: /record/13727
DOI: 10.1103/physrevb.68.035329

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
LibreCat: /record/13728
DOI: 10.1103/physrevb.68.033311

Schmidt WG, Seino K. Pyrrole (NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. Surface Review and Letters. 2003;10(2-3):221-226. doi:10.1142/s0218625x03004901
LibreCat: /record/13729
DOI: 10.1142/s0218625x03004901