Thierfelder, C., Hermann, A., Schwerdtfeger, P., &; Schmidt, W. G. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B, 74(4).https://doi.org/10.1103/physrevb.74.045422 
LibreCat: /record/13690
DOI: 10.1103/physrevb.74.045422

Biering, S., Hermann, A., &; Schmidt, W. G. (2006). Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Physical Review B, 73(23).https://doi.org/10.1103/physrevb.73.235429 
LibreCat: /record/13691
DOI: 10.1103/physrevb.73.235429

Schmidt, W. G., Hermann, A., Fuchs, F., &; Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by <0-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530.https://doi.org/10.1016/j.cap.2005.11.069 
LibreCat: /record/13692
DOI: 10.1016/j.cap.2005.11.069

Schmidt, W. G., &; Seino, K. (2006). Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping. Current Applied Physics, 6, 331–333.https://doi.org/10.1016/j.cap.2005.11.012 
LibreCat: /record/13693
DOI: 10.1016/j.cap.2005.11.012

Seino, K., Schmidt, W. G., &; Ohtake, A. (2006). Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions. Physical Review B, 73(3).https://doi.org/10.1103/physrevb.73.035317 
LibreCat: /record/13694
DOI: 10.1103/physrevb.73.035317

Hahn, P. H., Schmidt, W. G., &; Bechstedt, F. (2006). 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 
LibreCat: /record/13695
DOI: 10.1103/physrevb.72.245425

Ortmann, F., Bechstedt, F., &; Schmidt, W. G. (2006). Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Physical Review B, 73(20).https://doi.org/10.1103/physrevb.73.205101 
LibreCat: /record/13845
DOI: 10.1103/physrevb.73.205101

Bechstedt, F., Seino, K., Hahn, P. H., &; Schmidt, W. G. (2005). Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl. Physical Review B, 72(24).https://doi.org/10.1103/physrevb.72.245114 
LibreCat: /record/13696
DOI: 10.1103/physrevb.72.245114

Ortmann, F., Schmidt, W. G., &; Bechstedt, F. (2005). Attracted by Long-Range Electron Correlation: Adenine on Graphite. Physical Review Letters, 95(18).https://doi.org/10.1103/physrevlett.95.186101 
LibreCat: /record/13697
DOI: 10.1103/physrevlett.95.186101

Schmidt, W. G. (2005). Calculation of reflectance anisotropy for semiconductor surface exploration. Physica Status Solidi (B), 242(13), 2751–2764.https://doi.org/10.1002/pssb.200541112 
LibreCat: /record/13698
DOI: 10.1002/pssb.200541112

Hahn, P. H., Seino, K., Schmidt, W. G., Furthmüller, J., &; Bechstedt, F. (2005). Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN. Physica Status Solidi (B), 242(13), 2720–2728.https://doi.org/10.1002/pssb.200541128 
LibreCat: /record/13699
DOI: 10.1002/pssb.200541128

Esser, N., Rakel, M., Cobet, C., Schmidt, W. G., Braun, W., &; Cardona, M. (2005). VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations. Physica Status Solidi (B), 242(13), 2601–2609.https://doi.org/10.1002/pssb.200541315 
LibreCat: /record/13700
DOI: 10.1002/pssb.200541315

Fuchs, F., Schmidt, W. G., &; Bechstedt, F. (2005). Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations. The Journal of Physical Chemistry B, 109, 17649–17653.https://doi.org/10.1021/jp0501087 
LibreCat: /record/13701
DOI: 10.1021/jp0501087

Fuchs, F., Schmidt, W. G., &; Bechstedt, F. (2005). Understanding the optical anisotropy of oxidized Si(001) surfaces. Physical Review B, 72(7).https://doi.org/10.1103/physrevb.72.075353 
LibreCat: /record/13702
DOI: 10.1103/physrevb.72.075353

Preuss, M., Schmidt, W. G., &; Bechstedt, F. (2005). Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110). Physical Review Letters, 94.https://doi.org/10.1103/physrevlett.94.236102 
LibreCat: /record/13703
DOI: 10.1103/physrevlett.94.236102

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

Leitsmann, R., Schmidt, W. G., Hahn, P. H., &; Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B, 71.https://doi.org/10.1103/physrevb.71.195209 
LibreCat: /record/13705
DOI: 10.1103/physrevb.71.195209

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

Hermann, A., Schmidt, W. G., &; Bechstedt, F. (2005). Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response. The Journal of Physical Chemistry B, 109, 7928–7933.https://doi.org/10.1021/jp0500182 
LibreCat: /record/13707
DOI: 10.1021/jp0500182

Hahn, P. H., Schmidt, W. G., Seino, K., Preuss, M., Bechstedt, F., &; Bernholc, J. (2005). Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding. Physical Review Letters, 94, 037404.https://doi.org/10.1103/physrevlett.94.037404 
LibreCat: /record/13709
DOI: 10.1103/physrevlett.94.037404