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720 Publications
1999 | Book Chapter | LibreCat-ID: 2435
Large-Scale SCI Clusters in Practice: Architecture and Performance in SCI
J. Simon, A. Reinefeld, O. Heinz, in: H. Hellwagner, A. Reinefeld (Eds.), SCI: Scalable Coherent Interface. Architecture and Software for High-Performance Compute Clusters, Springer, Berlin / Heidelberg, 1999, pp. 367–381.
LibreCat
| DOI
J. Simon, A. Reinefeld, O. Heinz, in: H. Hellwagner, A. Reinefeld (Eds.), SCI: Scalable Coherent Interface. Architecture and Software for High-Performance Compute Clusters, Springer, Berlin / Heidelberg, 1999, pp. 367–381.
2002 | Journal Article | LibreCat-ID: 13736
Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)
W.G. Schmidt, F. Bechstedt, W. Lu, J. Bernholc, Physical Review B 66 (2002) 0855334.
LibreCat
| DOI
W.G. Schmidt, F. Bechstedt, W. Lu, J. Bernholc, Physical Review B 66 (2002) 0855334.
2005 | Journal Article | LibreCat-ID: 15849
Polariton propagation in shallow-confinement heterostructures: Microscopic theory and experiment showing the breakdown of the dead-layer concept
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, H.I. Rückmann, J. Gutowski, A. Gust, G. Alexe, D. Hommel, Physical Review B (2005).
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| DOI
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, H.I. Rückmann, J. Gutowski, A. Gust, G. Alexe, D. Hommel, Physical Review B (2005).
2005 | Journal Article | LibreCat-ID: 15850
Coherent propagation of polaritons in semiconductor heterostructures: Nonlinear pulse transmission in theory and experiment
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, L. Wischmeier, I. Rückmann, T. Voss, J. Gutowski, A. Gust, D. Hommel, Physical Review B (2005).
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| DOI
S. Schumacher, G. Czycholl, F. Jahnke, I. Kudyk, L. Wischmeier, I. Rückmann, T. Voss, J. Gutowski, A. Gust, D. Hommel, Physical Review B (2005).
2006 | Journal Article | LibreCat-ID: 15848
Tight-binding model for semiconductor quantum dots with a wurtzite crystal structure: From one-particle properties to Coulomb correlations and optical spectra
S. Schulz, S. Schumacher, G. Czycholl, Physical Review B (2006).
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| DOI
S. Schulz, S. Schumacher, G. Czycholl, Physical Review B (2006).
2006 | Journal Article | LibreCat-ID: 13684
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).
LibreCat
| DOI
T. Letzig, F. Willig, P.H. Hahn, W.G. Schmidt, Physical Review B 74 (2006).
2006 | Journal Article | LibreCat-ID: 13688
Adsorption of phenylglycine on copper: Density functional calculations
S. Blankenburg, W.G. Schmidt, Physical Review B 74 (2006).
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| DOI
S. Blankenburg, W.G. Schmidt, Physical Review B 74 (2006).
2006 | Journal Article | LibreCat-ID: 13690
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).
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| DOI
C. Thierfelder, A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Physical Review B 74 (2006).
2006 | Journal Article | LibreCat-ID: 13691
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).
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| DOI
S. Biering, A. Hermann, W.G. Schmidt, Physical Review B 73 (2006).
2007 | Journal Article | LibreCat-ID: 13677
Ethanol adsorbed on ice: A first-principles study
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).
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| DOI
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).
2007 | Journal Article | LibreCat-ID: 13678
Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer
S. Blankenburg, W.G. Schmidt, Physical Review Letters 99 (2007).
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| DOI
S. Blankenburg, W.G. Schmidt, Physical Review Letters 99 (2007).
2007 | Journal Article | LibreCat-ID: 13680
Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110)
S. Blankenburg, W.G. Schmidt, Nanotechnology 18 (2007).
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| DOI
S. Blankenburg, W.G. Schmidt, Nanotechnology 18 (2007).
2007 | Journal Article | LibreCat-ID: 13681
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.
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| DOI
S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt, Surface Science (2007) 4045–4047.
2007 | Journal Article | LibreCat-ID: 13683
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).
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| DOI
A.A. Stekolnikov, K. Seino, F. Bechstedt, S. Wippermann, W.G. Schmidt, A. Calzolari, M.B. Nardelli, Physical Review Letters 98 (2007).
2008 | Journal Article | LibreCat-ID: 13663
Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array
S. Wippermann, W.G. Schmidt, Surface Science 603 (2008) 247–250.
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| DOI
S. Wippermann, W.G. Schmidt, Surface Science 603 (2008) 247–250.
2008 | Journal Article | LibreCat-ID: 13666
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).
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| DOI
S. Wippermann, W.G. Schmidt, Physical Review B 78 (2008).
2008 | Journal Article | LibreCat-ID: 13667
Spatial modulation of molecular adsorption energies due to indirect interaction
S. Blankenburg, W.G. Schmidt, Physical Review B 78 (2008).
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| DOI
S. Blankenburg, W.G. Schmidt, Physical Review B 78 (2008).
2008 | Journal Article | LibreCat-ID: 13668
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.
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| DOI
E. Rauls, W.G. Schmidt, Journal of Physical Chemistry C 112 (2008) 11490–11494.
2008 | Journal Article | LibreCat-ID: 13669
Atomic structure and energetics of thec-GaN(001) surface
E. Rauls, S.J. Dijkstra, W.G. Schmidt, Physical Review B 78 (2008).
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| DOI
E. Rauls, S.J. Dijkstra, W.G. Schmidt, Physical Review B 78 (2008).
2008 | Journal Article | LibreCat-ID: 13670
DFT calculations of adenine adsorption on coin metal (110) surfaces
E. Rauls, S. Blankenburg, W.G. Schmidt, Surface Science 602 (2008) 2170–2174.
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| DOI
E. Rauls, S. Blankenburg, W.G. Schmidt, Surface Science 602 (2008) 2170–2174.
2008 | Journal Article | LibreCat-ID: 13671
Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
A. Hermann, W.G. Schmidt, P. Schwerdtfeger, Physical Review Letters 100 (2008).
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| DOI
A. Hermann, W.G. Schmidt, P. Schwerdtfeger, Physical Review Letters 100 (2008).
2008 | Journal Article | LibreCat-ID: 13672
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).
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| DOI
A. Hermann, P. Schwerdtfeger, W.G. Schmidt, Journal of Physics: Condensed Matter 20 (2008).
2008 | Journal Article | LibreCat-ID: 13674
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).
LibreCat
| DOI
S. Wippermann, N. Koch, W.G. Schmidt, Physical Review Letters 100 (2008).
2008 | Journal Article | LibreCat-ID: 13675
Ammonia adsorption on Cl/Si(001): First-principles calculations
B. Lange, W.G. Schmidt, Surface Science 602 (2008) 1207–1211.
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| DOI
B. Lange, W.G. Schmidt, Surface Science 602 (2008) 1207–1211.
2008 | Journal Article | LibreCat-ID: 13676
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).
LibreCat
| DOI
W.G. Schmidt, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, A. Hermann, Physical Review B 77 (2008).
2009 | Journal Article | LibreCat-ID: 15847
Electron-Spin Beat Susceptibility of Excitons in Semiconductor Quantum Wells
N.H. Kwong, S. Schumacher, R. Binder, Physical Review Letters (2009).
LibreCat
| DOI
N.H. Kwong, S. Schumacher, R. Binder, Physical Review Letters (2009).
2009 | Journal Article | LibreCat-ID: 13576
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
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| DOI
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) (2009) 153–156.
2009 | Journal Article | LibreCat-ID: 13577
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
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| DOI
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 153–156.
2009 | Journal Article | LibreCat-ID: 13578
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
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| DOI
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) (2009) 145–148.
2009 | Journal Article | LibreCat-ID: 13579
Ab initioinvestigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
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| DOI
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2009) 145–148.
2009 | Journal Article | LibreCat-ID: 13580
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
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| DOI
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2009) 137–140.
2009 | Journal Article | LibreCat-ID: 13583
Vacancy clusters created via room temperature irradiation in 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
LibreCat
| DOI
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica B: Condensed Matter 404 (2009) 4742–4744.
2009 | Journal Article | LibreCat-ID: 13655
Water adsorption on the α-Al2O3(0001) surface
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
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| DOI
P. Thissen, G. Grundmeier, S. Wippermann, W.G. Schmidt, Physical Review B 80 (2009).
2009 | Journal Article | LibreCat-ID: 13657
Rare-earth defect pairs in GaN: LDA+U calculations
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
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| DOI
S. Sanna, W.G. Schmidt, T. Frauenheim, U. Gerstmann, Physical Review B 80 (2009).
2009 | Journal Article | LibreCat-ID: 13659
Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
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| DOI
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 12653–12657.
2009 | Journal Article | LibreCat-ID: 13660
Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
LibreCat
| DOI
S. Chandola, K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, W.G. Schmidt, F. Bechstedt, K. Fleischer, J.F. McGilp, Physical Review Letters 102 (2009).
2009 | Journal Article | LibreCat-ID: 13662
Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
LibreCat
| DOI
S. Blankenburg, W.G. Schmidt, Journal of Physics: Condensed Matter 21 (2009).
2009 | Journal Article | LibreCat-ID: 13664
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.
LibreCat
| DOI
B. Lange, R. Posner, K. Pohl, C. Thierfelder, G. Grundmeier, S. Blankenburg, W.G. Schmidt, Surface Science 603 (2009) 60–64.
2009 | Journal Article | LibreCat-ID: 13665
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).
LibreCat
| DOI
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 79 (2009).
2009 | Journal Article | LibreCat-ID: 13802
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
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| DOI
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).
2010 | Journal Article | LibreCat-ID: 15846
Dynamics of photoexcitation and stimulated optical emission in conjugated polymers: A multiscale quantum-chemistry and Maxwell-Bloch-equations approach
S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B (2010).
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| DOI
S. Schumacher, I. Galbraith, A. Ruseckas, G.A. Turnbull, I.D.W. Samuel, Physical Review B (2010).
2010 | Journal Article | LibreCat-ID: 13573
Do we know the band gap of lithium niobate?
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
LibreCat
| Files available
| DOI
| WoS
C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi C 7 (2010) 362–365.
2010 | Journal Article | LibreCat-ID: 13574
Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
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| DOI
U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 157–160.
2010 | Journal Article | LibreCat-ID: 13581
Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
LibreCat
| DOI
S. Wippermann, W.G. Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, J.F. McGilp, Physica Status Solidi (C) 7 (2010) 133–136.
2010 | Journal Article | LibreCat-ID: 13826
Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
LibreCat
| DOI
S. Blankenburg, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry Letters 1 (2010) 3266–3270.
2010 | Journal Article | LibreCat-ID: 13827
Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
LibreCat
| DOI
S. Wippermann, W.G. Schmidt, Physical Review Letters 105 (2010).
2010 | Journal Article | LibreCat-ID: 13829
First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2)
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
LibreCat
| DOI
A.V. Krivosheeva, S. Sanna, W.G. Schmidt, Computational Materials Science 49 (2010) 895–898.
2010 | Journal Article | LibreCat-ID: 13830
Understanding the cubic AlN growth plane from first principles
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
LibreCat
| DOI
E. Rauls, J. Wiebe, W.G. Schmidt, Journal of Crystal Growth 312 (2010) 2892–2895.
2010 | Journal Article | LibreCat-ID: 13832
First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
LibreCat
| DOI
C. Thierfelder, W.G. Schmidt, Physical Review B 82 (2010).
2010 | Journal Article | LibreCat-ID: 13833
Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).
LibreCat
| DOI
S. Sanna, W.G. Schmidt, Physical Review B 81 (2010).