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.
LibreCat: /record/13699
DOI: 10.1002/pssb.200541128

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.
LibreCat: /record/13700
DOI: 10.1002/pssb.200541315

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.
LibreCat: /record/13701
DOI: 10.1021/jp0501087

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.
LibreCat: /record/13702
DOI: 10.1103/physrevb.72.075353

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.
LibreCat: /record/13703
DOI: 10.1103/physrevlett.94.236102

K. Seino and W. G. Schmidt, “Conformation-selective adsorption of 2,3-butanediol on Si(001),” Surface Science, pp. 191–196, 2005.
LibreCat: /record/13704
DOI: 10.1016/j.susc.2005.04.029

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.
LibreCat: /record/13705
DOI: 10.1103/physrevb.71.195209

A. Hermann, W. G. Schmidt, and F. Bechstedt, “Optical response of<0-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study,” Physical Review B, vol. 71, 2005.
LibreCat: /record/13706
DOI: 10.1103/physrevb.71.153311

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.
LibreCat: /record/13707
DOI: 10.1021/jp0500182

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.
LibreCat: /record/13709
DOI: 10.1103/physrevlett.94.037404

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

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

K. Seino and W. G. Schmidt, “O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004.
LibreCat: /record/13711
DOI: 10.1016/j.susc.2004.08.012

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. 23–34, 2004.
LibreCat: /record/13712
DOI: 10.1088/0953-8984/16/39/007

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. 13–22, 2004.
LibreCat: /record/13713
DOI: 10.1088/0953-8984/16/39/006

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

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

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

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.
LibreCat: /record/13718
DOI: 10.1021/jp049661z

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