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343 Publications
2005 | Journal Article | LibreCat-ID: 13703
Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110)
M. Preuss, W.G. Schmidt, F. Bechstedt, Physical Review Letters 94 (2005).
LibreCat
| DOI
M. Preuss, W.G. Schmidt, F. Bechstedt, Physical Review Letters 94 (2005).
2005 | Journal Article | LibreCat-ID: 13704
Conformation-selective adsorption of 2,3-butanediol on Si(001)
K. Seino, W.G. Schmidt, Surface Science (2005) 191–196.
LibreCat
| DOI
K. Seino, W.G. Schmidt, Surface Science (2005) 191–196.
2005 | Journal Article | LibreCat-ID: 13705
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
| DOI
R. Leitsmann, W.G. Schmidt, P.H. Hahn, F. Bechstedt, Physical Review B 71 (2005).
2005 | Journal Article | LibreCat-ID: 13706
Optical response ofπ-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
| DOI
A. Hermann, W.G. Schmidt, F. Bechstedt, Physical Review B 71 (2005).
2005 | Journal Article | LibreCat-ID: 13707
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
| DOI
A. Hermann, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 7928–7933.
2005 | Journal Article | LibreCat-ID: 13709
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
| DOI
P.H. Hahn, W.G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, J. Bernholc, Physical Review Letters 94 (2005) 037404.
2005 | Journal Article | LibreCat-ID: 13846
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
| DOI
P.H. Hahn, W.G. Schmidt, F. Bechstedt, Physical Review B 72 (2005).
2004 | Journal Article | LibreCat-ID: 13710
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
| DOI
A. Ohtake, P. Kocán, K. Seino, W.G. Schmidt, N. Koguchi, Physical Review Letters 93 (2004) 266101.
2004 | Journal Article | LibreCat-ID: 13711
H2O on Si(001): surface optical anisotropy from first-principles calculations
K. Seino, W.G. Schmidt, Surface Science 571 (2004) 157–160.
LibreCat
| DOI
K. Seino, W.G. Schmidt, Surface Science 571 (2004) 157–160.
2004 | Journal Article | LibreCat-ID: 13712
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) S4323–S4334.
LibreCat
| DOI
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) S4323–S4334.
2004 | Journal Article | LibreCat-ID: 13713
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) S4313–S4322.
LibreCat
| DOI
M. Palummo, O. Pulci, R.D. Sole, A. Marini, P. Hahn, W.G. Schmidt, F. Bechstedt, Journal of Physics: Condensed Matter 16 (2004) S4313–S4322.
2004 | Journal Article | LibreCat-ID: 13715
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
| DOI
M. Preuss, W.G. Schmidt, K. Seino, F. Bechstedt, Applied Surface Science 234 (2004) 155–161.
2004 | Journal Article | LibreCat-ID: 13716
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
| DOI
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.
2004 | Journal Article | LibreCat-ID: 13717
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
| DOI
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review Letters 93 (2004).
2004 | Journal Article | LibreCat-ID: 13718
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
| DOI
M. Preuss, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 108 (2004) 7809–7813.
2004 | Journal Article | LibreCat-ID: 13719
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
| DOI
K. Seino, W.G. Schmidt, F. Bechstedt, Physical Review B 69 (2004) 245309.
2004 | Journal Article | LibreCat-ID: 13720
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
| DOI
W.G. Schmidt, K. Seino, P.H. Hahn, F. Bechstedt, W. Lu, S. Wang, J. Bernholc, Thin Solid Films 455–456 (2004) 764–771.
2004 | Journal Article | LibreCat-ID: 13721
Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions
K. Seino, W.G. Schmidt, Surface Science 548 (2004) 183–186.
LibreCat
| DOI
K. Seino, W.G. Schmidt, Surface Science 548 (2004) 183–186.
2004 | Journal Article | LibreCat-ID: 13722
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
| DOI
M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal of Computational Chemistry 25 (2004) 112–122.
2004 | Journal Article | LibreCat-ID: 4272
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) R60–R62.
LibreCat
| Files available
| DOI
A. Zeiser, N. Bücking, J. Götte, J. Förstner, P. Hahn, W.G. Schmidt, A. Knorr, Physica Status Solidi (b) 241 (2004) R60–R62.