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347 Publications
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., Landmann, M., Rauls, E., Machhadani, H., Sakr, S., Tchernycheva, M., … As, D. J. (2011). Band offsets in cubic GaN/AlN superlattices. Physical Review B, 83(19). https://doi.org/10.1103/physrevb.83.195301
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| DOI
2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., Ferraz, A. C., Schmidt, W. G., & Miotto, R. (2011). Driving forces for the adsorption of cyclopentene on InP(001). Surface Science, 605, 824–830. https://doi.org/10.1016/j.susc.2011.01.027
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| DOI
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., Rashidi, M., Lengauer, T., Rauls, E., Schmidt, W. G., Knör, G., … Koch, R. (2011). Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B, 83(16). https://doi.org/10.1103/physrevb.83.165416
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| DOI
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., Witte, M., Blankenburg, S., Rauls, E., & Schmidt, W. G. (2011). Methane adsorption on graphene from first principles including dispersion interaction. Surface Science, 605, 746–749. https://doi.org/10.1016/j.susc.2011.01.012
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| DOI
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 58(9), 1751–1756. https://doi.org/10.1109/tuffc.2011.2012
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| DOI
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2011). Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B, 84(6). https://doi.org/10.1103/physrevb.84.064126
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| DOI
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., & Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B, 83(5). https://doi.org/10.1103/physrevb.83.054112
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| DOI
2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics, 419(1), 1–8. https://doi.org/10.1080/00150193.2011.594396
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| DOI
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? Physica Status Solidi C, 7(2), 362–365. https://doi.org/10.1002/pssc.200982473
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2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, U., Rohrmüller, M., Mauri, F., & Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. Physica Status Solidi (C), 7(2), 157–160. https://doi.org/10.1002/pssc.200982462
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| DOI
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K., Gensch, M., … McGilp, J. F. (2010). Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. Physica Status Solidi (C), 7(2), 133–136. https://doi.org/10.1002/pssc.200982413
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| DOI
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., … Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B, 80(20). https://doi.org/10.1103/physrevb.80.205205
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| DOI
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters, 1, 3266–3270. https://doi.org/10.1021/jz101389u
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| DOI
2010 | Journal Article | LibreCat-ID: 13827
Wippermann, S., & Schmidt, W. G. (2010). Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters, 105(12). https://doi.org/10.1103/physrevlett.105.126102
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| DOI
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2010). Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B, 82(9). https://doi.org/10.1103/physrevb.82.094110
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| DOI
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A. V., Sanna, S., & Schmidt, W. G. (2010). First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science, 49(4), 895–898. https://doi.org/10.1016/j.commatsci.2010.06.043
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| DOI
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., Wiebe, J., & Schmidt, W. G. (2010). Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth, 312, 2892–2895. https://doi.org/10.1016/j.jcrysgro.2010.07.027
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| DOI
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., Chandola, S., Hinrichs, K., Gensch, M., Cobet, C., Wippermann, S., … Esser, N. (2010). Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy. Physica Status Solidi (B), 247(8), 2033–2039. https://doi.org/10.1002/pssb.200983961
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| DOI
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder, C., & Schmidt, W. G. (2010). First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B, 82(11). https://doi.org/10.1103/physrevb.82.115402
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| DOI
2010 | Journal Article | LibreCat-ID: 13833
Sanna, S., & Schmidt, W. G. (2010). Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B, 81(21). https://doi.org/10.1103/physrevb.81.214116
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| DOI
2010 | Journal Article | LibreCat-ID: 13834
Sanna, S., & Schmidt, W. G. (2010). GaN/LiNbO3 (0001) interface formation calculated from first-principles. Applied Surface Science, 256, 5740–5743. https://doi.org/10.1016/j.apsusc.2010.03.098
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| DOI
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., Greulich-Weber, S., As, D. J., Mietze, C., Son, N. T., Hemmingsson, C., … Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. Physica Status Solidi (B), 247(7), 1728–1731. https://doi.org/10.1002/pssb.200983582
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| DOI
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2010). Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B, 81(12). https://doi.org/10.1103/physrevb.81.125401
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| DOI
2010 | Journal Article | LibreCat-ID: 13837
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum, 645–648, 403–406. https://doi.org/10.4028/www.scientific.net/msf.645-648.403
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| DOI
2010 | Journal Article | LibreCat-ID: 13838
Sanna, S., & Schmidt, W. G. (2010). GaN growth on LiNbO3 (0001) - a first-principles simulation. Physica Status Solidi (C), 7(7–8), 2272–2274. https://doi.org/10.1002/pssc.200983649
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| DOI
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg, S., & Schmidt, W. G. (2010). Temperature dependent stability of self-assembled molecular rows. Physica Status Solidi (C), 7(2), 415–417. https://doi.org/10.1002/pssc.200982460
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| DOI
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
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| DOI
2010 | Journal Article | LibreCat-ID: 13842
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2010). Ab initio investigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
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| DOI
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2010). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13578
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 145–148. https://doi.org/10.1002/pssc.200982456
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| DOI
2009 | Journal Article | LibreCat-ID: 13579
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2009). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
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| DOI
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter, 404, 4742–4744. https://doi.org/10.1016/j.physb.2009.08.123
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| DOI
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., Grundmeier, G., Wippermann, S., & Schmidt, W. G. (2009). Water adsorption on the α-Al2O3(0001) surface. Physical Review B, 80(24). https://doi.org/10.1103/physrevb.80.245403
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| DOI
2009 | Journal Article | LibreCat-ID: 13657
Sanna, S., Schmidt, W. G., Frauenheim, T., & Gerstmann, U. (2009). Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B, 80(10). https://doi.org/10.1103/physrevb.80.104120
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| DOI
2009 | Journal Article | LibreCat-ID: 13658
Passmann, R., Favero, P., Schmidt, W. G., Miotto, R., Braun, W., Richter, W., … Vogt, P. (2009). Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B, 80(12). https://doi.org/10.1103/physrevb.80.125303
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| DOI
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C, 113, 12653–12657. https://doi.org/10.1021/jp902337p
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| DOI
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., Hinrichs, K., Gensch, M., Esser, N., Wippermann, S., Schmidt, W. G., … McGilp, J. F. (2009). Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters, 102(22). https://doi.org/10.1103/physrevlett.102.226805
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| DOI
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles. The Journal of Physical Chemistry C, 113, 5690–5699. https://doi.org/10.1021/jp810581s
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| DOI
2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S., & Schmidt, W. G. (2009). Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions. Journal of Physics: Condensed Matter, 21. https://doi.org/10.1088/0953-8984/21/18/185001
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| DOI
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., Posner, R., Pohl, K., Thierfelder, C., Grundmeier, G., Blankenburg, S., & Schmidt, W. G. (2009). Water adsorption on hydrogenated Si(111) surfaces. Surface Science, 603, 60–64. https://doi.org/10.1016/j.susc.2008.10.030
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| DOI
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen. Physical Review B, 79(4). https://doi.org/10.1103/physrevb.79.045412
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| DOI
2009 | Journal Article | LibreCat-ID: 13802
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., … Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39). https://doi.org/10.1088/0953-8984/21/39/395502
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| DOI
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum, 615–617, 343–346. https://doi.org/10.4028/www.scientific.net/msf.615-617.343
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| DOI
2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., & Schmidt, W. G. (2008). Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array. Surface Science, 603, 247–250. https://doi.org/10.1016/j.susc.2008.11.013
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2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., & Schmidt, W. G. (2008). Water adsorption on clean Ni(111) and p(2×2)-Ni(111)-O surfaces calculated from first principles. Physical Review B, 78(23). https://doi.org/10.1103/physrevb.78.235439
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2008 | Journal Article | LibreCat-ID: 13667
Blankenburg, S., & Schmidt, W. G. (2008). Spatial modulation of molecular adsorption energies due to indirect interaction. Physical Review B, 78. https://doi.org/10.1103/physrevb.78.233411
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2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., & Schmidt, W. G. (2008). Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110). Journal of Physical Chemistry C, 112, 11490–11494. https://doi.org/10.1021/jp8037297
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| DOI
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., Dijkstra, S. J., & Schmidt, W. G. (2008). Atomic structure and energetics of thec-GaN(001) surface. Physical Review B, 78(11). https://doi.org/10.1103/physrevb.78.113302
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| DOI
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2008). DFT calculations of adenine adsorption on coin metal (110) surfaces. Surface Science, 602, 2170–2174. https://doi.org/10.1016/j.susc.2008.04.029
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| DOI
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., Schmidt, W. G., & Schwerdtfeger, P. (2008). Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects. Physical Review Letters, 100(20). https://doi.org/10.1103/physrevlett.100.207403
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2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2008). Theoretical study of the localization of excess electrons at the surface of ice. Journal of Physics: Condensed Matter, 20. https://doi.org/10.1088/0953-8984/20/22/225003
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| DOI
2008 | Journal Article | LibreCat-ID: 13673
Rakel, M., Cobet, C., Esser, N., Fuchs, F., Bechstedt, F., Goldhahn, R., … Schaff, W. (2008). GaN and InN conduction-band states studied by ellipsometry. Physical Review B, 77(11). https://doi.org/10.1103/physrevb.77.115120
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2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., Koch, N., & Schmidt, W. G. (2008). Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects. Physical Review Letters, 100(10). https://doi.org/10.1103/physrevlett.100.106802
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2008 | Journal Article | LibreCat-ID: 13675
Lange, B., & Schmidt, W. G. (2008). Ammonia adsorption on Cl/Si(001): First-principles calculations. Surface Science, 602, 1207–1211. https://doi.org/10.1016/j.susc.2008.01.024
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2008 | Journal Article | LibreCat-ID: 13676
Schmidt, W. G., Albrecht, M., Wippermann, S., Blankenburg, S., Rauls, E., Fuchs, F., … Hermann, A. (2008). LiNbO3ground- and excited-state properties from first-principles calculations. Physical Review B, 77. https://doi.org/10.1103/physrevb.77.035106
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2008 | Journal Article | LibreCat-ID: 23484
Golde, D., Meier, T., & Koch, S. W. (2008). High harmonics generated in semiconductor nanostructures by the coupled dynamics of optical inter- and intraband excitations. Physical Review B, 77(7), Article 075330. https://doi.org/10.1103/physrevb.77.075330
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2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., & Schmidt, W. G. (2007). Ethanol adsorbed on ice: A first-principles study. Physical Review B, 76(19). https://doi.org/10.1103/physrevb.76.195426
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2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., & Schmidt, W. G. (2007). Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer. Physical Review Letters, 99(19). https://doi.org/10.1103/physrevlett.99.196107
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2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S., & Schmidt, W. G. (2007). Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110). Nanotechnology, 18. https://doi.org/10.1088/0957-4484/18/42/424030
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| DOI
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., Schmidt, W. G., Calzolari, A., Nardelli, M. B., Stekolnikov, A. A., Seino, K., & Bechstedt, F. (2007). Quantum conductance of In nanowires on Si(111) from first principles calculations. Surface Science, 4045–4047. https://doi.org/10.1016/j.susc.2007.04.053
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2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., Lu, W., Nakhmanson, S. M., Hahn, P. H., Meunier, V., Buongiorno Nardelli, M., & Schmidt, W. G. (2007). Atomic scale design of nanostructures. Molecular Physics, 147–156. https://doi.org/10.1080/00268970701189186
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2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., Seino, K., Bechstedt, F., Wippermann, S., Schmidt, W. G., Calzolari, A., & Nardelli, M. B. (2007). Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance. Physical Review Letters, 98(2). https://doi.org/10.1103/physrevlett.98.026105
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2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., Willig, F., Hahn, P. H., & Schmidt, W. G. (2006). Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface. Physical Review B, 74(24). https://doi.org/10.1103/physrevb.74.245307
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2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., Bechstedt, F., Schmidt, W. G., Sochos, J., Schröter, B., & Richter, W. (2006). Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS. Physical Review B, 74(23). https://doi.org/10.1103/physrevb.74.235406
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2006 | Journal Article | LibreCat-ID: 13686
Schmidt, W. G., Seino, K., Preuss, M., Hermann, A., Ortmann, F., & Bechstedt, F. (2006). Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. Applied Physics A, 85, 387–397. https://doi.org/10.1007/s00339-006-3691-0
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2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., & Schmidt, W. G. (2006). Adsorption of phenylglycine on copper: Density functional calculations. Physical Review B, 74(15). https://doi.org/10.1103/physrevb.74.155419
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2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., Miotto, R., Bechstedt, F., Rada, T., Richardson, N. V., & Schmidt, W. G. (2006). Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS. Physical Review B, 74(11). https://doi.org/10.1103/physrevb.74.115402
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2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B, 74(4). https://doi.org/10.1103/physrevb.74.045422
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2006 | Journal Article | LibreCat-ID: 13691
Biering, S., Hermann, A., & Schmidt, W. G. (2006). Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Physical Review B, 73(23). https://doi.org/10.1103/physrevb.73.235429
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2006 | Journal Article | LibreCat-ID: 13692
Schmidt, W. G., Hermann, A., Fuchs, F., & Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530. https://doi.org/10.1016/j.cap.2005.11.069
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2006 | Journal Article | LibreCat-ID: 13693
Schmidt, W. G., & Seino, K. (2006). Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping. Current Applied Physics, 6, 331–333. https://doi.org/10.1016/j.cap.2005.11.012
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2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Schmidt, W. G., & Ohtake, A. (2006). Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions. Physical Review B, 73(3). https://doi.org/10.1103/physrevb.73.035317
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2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2006). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
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2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., Bechstedt, F., & Schmidt, W. G. (2006). Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Physical Review B, 73(20). https://doi.org/10.1103/physrevb.73.205101
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2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., Seino, K., Hahn, P. H., & Schmidt, W. G. (2005). Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245114
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2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Schmidt, W. G., & Bechstedt, F. (2005). Attracted by Long-Range Electron Correlation: Adenine on Graphite. Physical Review Letters, 95(18). https://doi.org/10.1103/physrevlett.95.186101
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| DOI
2005 | Journal Article | LibreCat-ID: 13698
Schmidt, W. G. (2005). Calculation of reflectance anisotropy for semiconductor surface exploration. Physica Status Solidi (B), 242(13), 2751–2764. https://doi.org/10.1002/pssb.200541112
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2005). Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN. Physica Status Solidi (B), 242(13), 2720–2728. https://doi.org/10.1002/pssb.200541128
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., Rakel, M., Cobet, C., Schmidt, W. G., Braun, W., & Cardona, M. (2005). VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations. Physica Status Solidi (B), 242(13), 2601–2609. https://doi.org/10.1002/pssb.200541315
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations. The Journal of Physical Chemistry B, 109, 17649–17653. https://doi.org/10.1021/jp0501087
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Understanding the optical anisotropy of oxidized Si(001) surfaces. Physical Review B, 72(7). https://doi.org/10.1103/physrevb.72.075353
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2005). Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110). Physical Review Letters, 94. https://doi.org/10.1103/physrevlett.94.236102
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13704
Seino, K., & Schmidt, W. G. (2005). Conformation-selective adsorption of 2,3-butanediol on Si(001). Surface Science, 191–196. https://doi.org/10.1016/j.susc.2005.04.029
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.195209
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Optical response ofπ-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.153311
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13707
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response. The Journal of Physical Chemistry B, 109, 7928–7933. https://doi.org/10.1021/jp0500182
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Schmidt, W. G., Seino, K., Preuss, M., Bechstedt, F., & Bernholc, J. (2005). Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding. Physical Review Letters, 94, 037404. https://doi.org/10.1103/physrevlett.94.037404
LibreCat
| DOI
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2005). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, A., Kocán, P., Seino, K., Schmidt, W. G., & Koguchi, N. (2004). Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase. Physical Review Letters, 93, 266101. https://doi.org/10.1103/physrevlett.93.266101
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13711
Seino, K., & Schmidt, W. G. (2004). H2O on Si(001): surface optical anisotropy from first-principles calculations. Surface Science, 571(157), 157–160. https://doi.org/10.1016/j.susc.2004.08.012
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R., … Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, S4323–S4334. https://doi.org/10.1088/0953-8984/16/39/007
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., Pulci, O., Sole, R. D., Marini, A., Hahn, P., Schmidt, W. G., & Bechstedt, F. (2004). The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra. Journal of Physics: Condensed Matter, 16, S4313–S4322. https://doi.org/10.1088/0953-8984/16/39/006
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., Schmidt, W. G., Seino, K., & Bechstedt, F. (2004). Methylchloride adsorbed on Si(001): an ab initio study. Applied Surface Science, 234, 155–161. https://doi.org/10.1016/j.apsusc.2004.05.041
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G., … Bernholc, J. (2004). Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy. Applied Surface Science, 234, 302–306. https://doi.org/10.1016/j.apsusc.2004.05.114
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection. Physical Review Letters, 93(3). https://doi.org/10.1103/physrevlett.93.036101
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2004). Methyl Chloride Adsorption on Si(001)−Electronic Structure. The Journal of Physical Chemistry B, 108, 7809–7813. https://doi.org/10.1021/jp049661z
LibreCat
| DOI
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Organic modification of surface electronic properties: A first-principles study of uracil on Si(001). Physical Review B, 69, 245309. https://doi.org/10.1103/physrevb.69.245309
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