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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

W. G. Schmidt et al., “Calculation of surface optical properties: from qualitative understanding to quantitative predictions,” Thin Solid Films, vol. 455–456, pp. 764–771, 2004.

K. Seino and W. G. Schmidt, “Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions,” Surface Science, vol. 548, pp. 183–186, 2004.

M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, “Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials,” Journal of Computational Chemistry, vol. 25, no. 1, pp. 112–122, 2004.

F. Bechstedt, R. Del Sole, S. Glutsch, P. H. Hahn, O. Pulci, and W. G. Schmidt, “Many-body and overlayer effects on surface optical properties,” physica status solidi (b), vol. 240, no. 3, pp. 469–479, 2003.

M. Pristovsek et al., “Gallium-rich reconstructions on GaAs(001),” physica status solidi (b), vol. 240, no. 1, pp. 91–98, 2003.

W. Lu, W. G. Schmidt, and J. Bernholc, “Cycloaddition reaction versus dimer cleavage at theSi(001):interface,” Physical Review B, vol. 68, p. 115327, 2003.

C. Castillo, B. S. Mendoza, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “Layer-by-layer analysis of surface reflectance anisotropy in semiconductors,” Physical Review B, vol. 68, p. 041310(R), 2003.

S. Wang, W. Lu, W. G. Schmidt, and J. Bernholc, “Nanowire-induced optical anisotropy of the Si(111)-In surface,” Physical Review B, vol. 68, p. 035329, 2003.

P. H. Hahn, W. G. Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole, “P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations,” Physical Review B, vol. 68, p. 033311, 2003.

W. G. Schmidt and K. Seino, “Pyrrole (NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003.