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347 Publications


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.
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2010 | Journal Article | LibreCat-ID: 13656
Manganese-hydrogen complexes inGa1−xMnxN
C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann, M.S. Brandt, Physical Review B 80 (2010).
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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.
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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).
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2010 | Journal Article | LibreCat-ID: 13828
Defects in carbon implanted silicon calculated by classical potentials and first-principles methods
F. Zirkelbach, B. Stritzker, K. Nordlund, J.K.N. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 82 (2010).
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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.
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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.
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2010 | Journal Article | LibreCat-ID: 13831
Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy
E. Speiser, S. Chandola, K. Hinrichs, M. Gensch, C. Cobet, S. Wippermann, W.G. Schmidt, F. Bechstedt, W. Richter, K. Fleischer, J.F. McGilp, N. Esser, Physica Status Solidi (B) 247 (2010) 2033–2039.
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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).
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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).
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2010 | Journal Article | LibreCat-ID: 13834
GaN/LiNbO3 (0001) interface formation calculated from first-principles
S. Sanna, W.G. Schmidt, Applied Surface Science 256 (2010) 5740–5743.
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2010 | Journal Article | LibreCat-ID: 13835
Magnetic characterization of conductance electrons in GaN
A. Scholle, S. Greulich-Weber, D.J. As, C. Mietze, N.T. Son, C. Hemmingsson, B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica Status Solidi (B) 247 (2010) 1728–1731.
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2010 | Journal Article | LibreCat-ID: 13836
Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)
E. Rauls, S. Blankenburg, W.G. Schmidt, Physical Review B 81 (2010).
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2010 | Journal Article | LibreCat-ID: 13837
Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials Science Forum 645–648 (2010) 403–406.
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2010 | Journal Article | LibreCat-ID: 13838
GaN growth on LiNbO3 (0001) - a first-principles simulation
S. Sanna, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 2272–2274.
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2010 | Journal Article | LibreCat-ID: 13839
Temperature dependent stability of self-assembled molecular rows
S. Blankenburg, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 415–417.
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2010 | Journal Article | LibreCat-ID: 13841
The physics of highly ordered molecular rows
S. Blankenburg, E. Rauls, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 153–156.
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2010 | Journal Article | LibreCat-ID: 13842
Ab initio investigation of the LiNbO3(0001) surface
S. Sanna, A.V. Gavrilenko, W.G. Schmidt, Physica Status Solidi (C) 7 (2010) 145–148.
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2010 | Journal Article | LibreCat-ID: 13843
Dissociative and molecular adsorption of water onα-Al2O3(0001)
S. Wippermann, W.G. Schmidt, P. Thissen, G. Grundmeier, Physica Status Solidi (C) 7 (2010) 137–140.
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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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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.
LibreCat | DOI
 

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.
LibreCat | DOI
 

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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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.
LibreCat | DOI
 

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.
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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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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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2009 | Journal Article | LibreCat-ID: 13658
Adsorption structure of cyclopentene on InP(001)(2×4)
R. Passmann, P. Favero, W.G. Schmidt, R. Miotto, W. Braun, W. Richter, M. Kneissl, N. Esser, P. Vogt, Physical Review B 80 (2009).
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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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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).
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2009 | Journal Article | LibreCat-ID: 13661
Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles
M. Landmann, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 113 (2009) 5690–5699.
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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).
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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.
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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).
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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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2009 | Journal Article | LibreCat-ID: 13844
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.
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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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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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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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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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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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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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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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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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2008 | Journal Article | LibreCat-ID: 13673
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).
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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).
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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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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).
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2008 | Journal Article | LibreCat-ID: 23484
High harmonics generated in semiconductor nanostructures by the coupled dynamics of optical inter- and intraband excitations
D. Golde, T. Meier, S.W. Koch, Physical Review B 77 (2008).
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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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