Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).

Water adsorption on hydrogenated Si(111) surfaces
B. Lange, R. Posner, K. Pohl, C. Thierfelder, G. Grundmeier, S. Blankenburg, W.G. Schmidt, Surface Science 603 (2009) 60–64.

First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 79 (2009).

Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC
D.V. Savchenko, A. Pöppl, E.N. Kalabukhova, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 615–617 (2009) 343–346.

Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array
S. Wippermann, W.G. Schmidt, Surface Science 603 (2008) 247–250.

Water adsorption on clean Ni(111) and p(2×2)-Ni(111)-O surfaces calculated from first principles
S. Wippermann, W.G. Schmidt, Physical Review B 78 (2008).

Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110)
E. Rauls, W.G. Schmidt, Journal of Physical Chemistry C 112 (2008) 11490–11494.

Atomic structure and energetics of thec-GaN(001) surface
E. Rauls, S.J. Dijkstra, W.G. Schmidt, Physical Review B 78 (2008).

DFT calculations of adenine adsorption on coin metal (110) surfaces
E. Rauls, S. Blankenburg, W.G. Schmidt, Surface Science 602 (2008) 2170–2174.

Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
A. Hermann, W.G. Schmidt, P. Schwerdtfeger, Physical Review Letters 100 (2008).

Theoretical study of the localization of excess electrons at the surface of ice
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).

GaN and InN conduction-band states studied by ellipsometry
M. Rakel, C. Cobet, N. Esser, F. Fuchs, F. Bechstedt, R. Goldhahn, W.G. Schmidt, W. Schaff, Physical Review B 77 (2008).

Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects
S. Wippermann, N. Koch, W.G. Schmidt, Physical Review Letters 100 (2008).

Ammonia adsorption on Cl/Si(001): First-principles calculations
B. Lange, W.G. Schmidt, Surface Science 602 (2008) 1207–1211.

LiNbO3ground- and excited-state properties from first-principles calculations
W.G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, A. Hermann, Physical Review B 77 (2008).

Ethanol adsorbed on ice: A first-principles study
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).

Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer
S. Blankenburg, W.G. Schmidt, Physical Review Letters 99 (2007).

Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110)
S. Blankenburg, W.G. Schmidt, Nanotechnology 18 (2007).

Quantum conductance of In nanowires on Si(111) from first principles calculations
S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, Surface Science (2007) 4045–4047.

Atomic scale design of nanostructures
J. Bernholc, W. Lu, S.M. Nakhmanson, P.H. Hahn, V. Meunier, M. Buongiorno Nardelli, W.G. Schmidt, Molecular Physics (2007) 147–156.

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance
A.A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, Physical Review Letters 98 (2007).

Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface
T. Letzig, F. Willig, P.H. Hahn, W.G. Schmidt, Physical Review B 74 (2006).

Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS
M. Preuss, F. Bechstedt, W.G. Schmidt, J. Sochos, B. Schröter, W. Richter, Physical Review B 74 (2006).

Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction
W.G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, F. Bechstedt, Applied Physics A 85 (2006) 387–397.

Adsorption of phenylglycine on copper: Density functional calculations
S. Blankenburg, W.G. Schmidt, Physical Review B 74 (2006).

Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS
M. Preuss, R. Miotto, F. Bechstedt, T. Rada, N.V. Richardson, W.G. Schmidt, Physical Review B 74 (2006).

Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations
C. Thierfelder, A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Physical Review B 74 (2006).

Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions
S. Biering, A. Hermann, W.G. Schmidt, Physical Review B 73 (2006).

Si(001) surface optical anisotropies induced by <0-conjugated overlayers and oxidation
W.G. Schmidt, A. Hermann, F. Fuchs, F. Bechstedt, Current Applied Physics 6 (2006) 525–530.

Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping
W.G. Schmidt, K. Seino, Current Applied Physics 6 (2006) 331–333.

Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions
K. Seino, W.G. Schmidt, A. Ohtake, Physical Review B 73 (2006).

Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
P.H. Hahn, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2006).

Semiempirical van der Waals correction to the density functional description of solids and molecular structures
F. Ortmann, F. Bechstedt, W.G. Schmidt, Physical Review B 73 (2006).

Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl
F. Bechstedt, K. Seino, P.H. Hahn, W.G. Schmidt, Physical Review B 72 (2005).

Attracted by Long-Range Electron Correlation: Adenine on Graphite
F. Ortmann, W.G. Schmidt, F. Bechstedt, Physical Review Letters 95 (2005).

Calculation of reflectance anisotropy for semiconductor surface exploration
W.G. Schmidt, Physica Status Solidi (B) 242 (2005) 2751–2764.

Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN
P.H. Hahn, K. Seino, W.G. Schmidt, J. Furthmüller, F. Bechstedt, Physica Status Solidi (B) 242 (2005) 2720–2728.

VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations
N. Esser, M. Rakel, C. Cobet, W.G. Schmidt, W. Braun, M. Cardona, Physica Status Solidi (B) 242 (2005) 2601–2609.

Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations
F. Fuchs, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 17649–17653.

Understanding the optical anisotropy of oxidized Si(001) surfaces
F. Fuchs, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2005).

Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110)
M. Preuss, W.G. Schmidt, F. Bechstedt, Physical Review Letters 94 (2005).

Conformation-selective adsorption of 2,3-butanediol on Si(001)
K. Seino, W.G. Schmidt, Surface Science (2005) 191–196.

Second-harmonic polarizability including electron-hole attraction from band-structure theory
R. Leitsmann, W.G. Schmidt, P.H. Hahn, F. Bechstedt, Physical Review B 71 (2005).

Optical response of<0-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study
A. Hermann, W.G. Schmidt, F. Bechstedt, Physical Review B 71 (2005).

Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response
A. Hermann, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 7928–7933.

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding
P.H. Hahn, W.G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, J. Bernholc, Physical Review Letters 94 (2005) 037404.

Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
P.H. Hahn, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2005).

Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase
A. Ohtake, P. Kocán, K. Seino, W.G. Schmidt, N. Koguchi, Physical Review Letters 93 (2004) 266101.

O on Si(001): surface optical anisotropy from first-principles calculations
K. Seino, W.G. Schmidt, Surface Science 571 (2004) 157–160.

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions
W.G. Schmidt, F. Fuchs, A. Hermann, K. Seino, F. Bechstedt, R. Paßmann, M. Wahl, M. Gensch, K. Hinrichs, N. Esser, S. Wang, W. Lu, J. Bernholc, Journal of Physics: Condensed Matter 16 (2004) 23–34.