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

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

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).
LibreCat: /record/13705
DOI: 10.1103/physrevb.71.195209

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).
LibreCat: /record/13706
DOI: 10.1103/physrevb.71.153311

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.
LibreCat: /record/13707
DOI: 10.1021/jp0500182

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.
LibreCat: /record/13709
DOI: 10.1103/physrevlett.94.037404

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).
LibreCat: /record/13846
DOI: 10.1103/physrevb.72.245425

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.
LibreCat: /record/13710
DOI: 10.1103/physrevlett.93.266101

O on Si(001): surface optical anisotropy from first-principles calculations
K. Seino, W.G. Schmidt, Surface Science 571 (2004) 157–160.
LibreCat: /record/13711
DOI: 10.1016/j.susc.2004.08.012

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.
LibreCat: /record/13712
DOI: 10.1088/0953-8984/16/39/007

The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra
M. Palummo, O. Pulci, R.D. Sole, A. Marini, P. Hahn, W.G. Schmidt, F. Bechstedt, Journal of Physics: Condensed Matter 16 (2004) 13–22.
LibreCat: /record/13713
DOI: 10.1088/0953-8984/16/39/006

Methylchloride adsorbed on Si(001): an ab initio study
M. Preuss, W.G. Schmidt, K. Seino, F. Bechstedt, Applied Surface Science 234 (2004) 155–161.
LibreCat: /record/13715
DOI: 10.1016/j.apsusc.2004.05.041

Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy
K. Fleischer, S. Chandola, N. Esser, W. Richter, J.. McGilp, W.G. Schmidt, S. Wang, W. Lu, J. Bernholc, Applied Surface Science 234 (2004) 302–306.
LibreCat: /record/13716
DOI: 10.1016/j.apsusc.2004.05.114

Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review Letters 93 (2004).
LibreCat: /record/13717
DOI: 10.1103/physrevlett.93.036101

Methyl Chloride Adsorption on Si(001)Electronic Structure
M. Preuss, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 108 (2004) 7809–7813.
LibreCat: /record/13718
DOI: 10.1021/jp049661z

Organic modification of surface electronic properties:A first-principles study of uracil on Si(001)
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review B 69 (2004) 245309.
LibreCat: /record/13719
DOI: 10.1103/physrevb.69.245309

Calculation of surface optical properties: from qualitative understanding to quantitative predictions
W.G. Schmidt, K. Seino, P.H. Hahn, F. Bechstedt, W. Lu, S. Wang, J. Bernholc, Thin Solid Films 455–456 (2004) 764–771.
LibreCat: /record/13720
DOI: 10.1016/j.tsf.2003.11.263

Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions
K. Seino, W.G. Schmidt, Surface Science 548 (2004) 183–186.
LibreCat: /record/13721
DOI: 10.1016/j.susc.2003.11.002

Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal of Computational Chemistry 25 (2004) 112–122.
LibreCat: /record/13722
DOI: 10.1002/jcc.10372

Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states
A. Zeiser, N. Bücking, J. Götte, J. Förstner, P. Hahn, W.G. Schmidt, A. Knorr, Physica Status Solidi (b) 241 (2004) –.
LibreCat: /record/4272
DOI: 10.1002/pssb.200409060