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 

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 

Seino, K., &; Schmidt, W. G. (2004). O 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 

Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R.,https://doi.org/10.1088/0953-8984/16/39/007__Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, 23–34.https://doi.org/10.1088/0953-8984/16/39/007 

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, 13–22.https://doi.org/10.1088/0953-8984/16/39/006 

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 

Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G.,https://doi.org/10.1016/j.apsusc.2004.05.114__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 

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 

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 

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 

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 

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 

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 

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 

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 

Lu, W., Schmidt, W. G., &; Bernholc, J. (2003). Cycloaddition reaction versus dimer cleavage at theSi(001):interface. Physical Review B, 68, 115327.https://doi.org/10.1103/physrevb.68.115327 

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 

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 

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 

Schmidt, W. G., &; Seino, K. (2003). Pyrrole (NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226.https://doi.org/10.1142/s0218625x03004901