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803 Publications
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).
LibreCat
| 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).
LibreCat
| 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.
LibreCat
| 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).
LibreCat
| 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).
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.
LibreCat
| 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).
LibreCat
| 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).
LibreCat
| 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.
LibreCat
| 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).
LibreCat
| 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.
LibreCat
| 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).
LibreCat
| 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).
LibreCat
| 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.
LibreCat
| 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).
2007 | Journal Article | LibreCat-ID: 13677
Ethanol adsorbed on ice: A first-principles study
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).
LibreCat
| DOI
C. Thierfelder, W.G. Schmidt, Physical Review B 76 (2007).