C. Thierfelder, A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations,” Physical Review B, vol. 74, no. 4, 2006.
LibreCat: /record/13690
DOI: 10.1103/physrevb.74.045422

S. Biering, A. Hermann, and W. G. Schmidt, “Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions,” Physical Review B, vol. 73, no. 23, 2006.
LibreCat: /record/13691
DOI: 10.1103/physrevb.73.235429

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

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

K. Seino, W. G. Schmidt, and A. Ohtake, “Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions,” Physical Review B, vol. 73, no. 3, 2006.
LibreCat: /record/13694
DOI: 10.1103/physrevb.73.035317

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, 2006.
LibreCat: /record/13695
DOI: 10.1103/physrevb.72.245425

F. Ortmann, F. Bechstedt, and W. G. Schmidt, “Semiempirical van der Waals correction to the density functional description of solids and molecular structures,” Physical Review B, vol. 73, no. 20, 2006.
LibreCat: /record/13845
DOI: 10.1103/physrevb.73.205101

F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, “Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl,” Physical Review B, vol. 72, no. 24, 2005.
LibreCat: /record/13696
DOI: 10.1103/physrevb.72.245114

F. Ortmann, W. G. Schmidt, and F. Bechstedt, “Attracted by Long-Range Electron Correlation: Adenine on Graphite,” Physical Review Letters, vol. 95, no. 18, 2005.
LibreCat: /record/13697
DOI: 10.1103/physrevlett.95.186101

W. G. Schmidt, “Calculation of reflectance anisotropy for semiconductor surface exploration,” physica status solidi (b), vol. 242, no. 13, pp. 2751–2764, 2005.
LibreCat: /record/13698
DOI: 10.1002/pssb.200541112

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