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347 Publications
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., et al. “Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles.” The Journal of Physical Chemistry C, vol. 113, 2009, pp. 5690–99, doi:10.1021/jp810581s.
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2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S., and Wolf Gero Schmidt. “Glutamic Acid Adsorbed on Ag(110): Direct and Indirect Molecular Interactions.” Journal of Physics: Condensed Matter, vol. 21, 185001, 2009, doi:10.1088/0953-8984/21/18/185001.
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2009 | Journal Article | LibreCat-ID: 13664
Lange, B., et al. “Water Adsorption on Hydrogenated Si(111) Surfaces.” Surface Science, vol. 603, 2009, pp. 60–64, doi:10.1016/j.susc.2008.10.030.
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2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., et al. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.” Physical Review B, vol. 79, no. 4, 2009, doi:10.1103/physrevb.79.045412.
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2009 | Journal Article | LibreCat-ID: 13802
Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” Journal of Physics: Condensed Matter, vol. 21, no. 39, 395502, 2009, doi:10.1088/0953-8984/21/39/395502.
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2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi:10.4028/www.scientific.net/msf.615-617.343.
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2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., and Wolf Gero Schmidt. “Optical Anisotropy of the In/Si(111)(4×1)/(8×2) Nanowire Array.” Surface Science, vol. 603, 2008, pp. 247–50, doi:10.1016/j.susc.2008.11.013.
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2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., and Wolf Gero Schmidt. “Water Adsorption on Clean Ni(111) and p(2×2)-Ni(111)-O Surfaces Calculated from First Principles.” Physical Review B, vol. 78, no. 23, 2008, doi:10.1103/physrevb.78.235439.
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2008 | Journal Article | LibreCat-ID: 13667
Blankenburg, S., and Wolf Gero Schmidt. “Spatial Modulation of Molecular Adsorption Energies Due to Indirect Interaction.” Physical Review B, vol. 78, 2008, doi:10.1103/physrevb.78.233411.
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2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., and Wolf Gero Schmidt. “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110).” Journal of Physical Chemistry C, vol. 112, 2008, pp. 11490–94, doi:10.1021/jp8037297.
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2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., et al. “Atomic Structure and Energetics of Thec-GaN(001) Surface.” Physical Review B, vol. 78, no. 11, 2008, doi:10.1103/physrevb.78.113302.
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2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., et al. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.” Surface Science, vol. 602, 2008, pp. 2170–74, doi:10.1016/j.susc.2008.04.029.
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2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., et al. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.” Physical Review Letters, vol. 100, no. 20, 2008, doi:10.1103/physrevlett.100.207403.
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2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., et al. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.” Journal of Physics: Condensed Matter, vol. 20, 225003, 2008, doi:10.1088/0953-8984/20/22/225003.
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2008 | Journal Article | LibreCat-ID: 13673
Rakel, Munise, et al. “GaN and InN Conduction-Band States Studied by Ellipsometry.” Physical Review B, vol. 77, no. 11, 2008, doi:10.1103/physrevb.77.115120.
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2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., et al. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.” Physical Review Letters, vol. 100, no. 10, 2008, doi:10.1103/physrevlett.100.106802.
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2008 | Journal Article | LibreCat-ID: 13675
Lange, B., and Wolf Gero Schmidt. “Ammonia Adsorption on Cl/Si(001): First-Principles Calculations.” Surface Science, vol. 602, 2008, pp. 1207–11, doi:10.1016/j.susc.2008.01.024.
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2008 | Journal Article | LibreCat-ID: 13676
Schmidt, Wolf Gero, et al. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 77, 2008, doi:10.1103/physrevb.77.035106.
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2008 | Journal Article | LibreCat-ID: 23484
Golde, D., et al. “High Harmonics Generated in Semiconductor Nanostructures by the Coupled Dynamics of Optical Inter- and Intraband Excitations.” Physical Review B, vol. 77, no. 7, 075330, 2008, doi:10.1103/physrevb.77.075330.
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2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., and Wolf Gero Schmidt. “Ethanol Adsorbed on Ice: A First-Principles Study.” Physical Review B, vol. 76, no. 19, 2007, doi:10.1103/physrevb.76.195426.
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2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., and Wolf Gero Schmidt. “Long-Range Chiral Recognition Due to Substrate Locking and Substrate-Adsorbate Charge Transfer.” Physical Review Letters, vol. 99, no. 19, 2007, doi:10.1103/physrevlett.99.196107.
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2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S., and Wolf Gero Schmidt. “Steric Effects and Chirality in the Adsorption of Glycine and Phenylglycine on Cu(110).” Nanotechnology, vol. 18, 424030, 2007, doi:10.1088/0957-4484/18/42/424030.
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2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., et al. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.” Surface Science, 2007, pp. 4045–47, doi:10.1016/j.susc.2007.04.053.
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2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., et al. “Atomic Scale Design of Nanostructures.” Molecular Physics, 2007, pp. 147–56, doi:10.1080/00268970701189186.
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2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., et al. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.” Physical Review Letters, vol. 98, no. 2, 2007, doi:10.1103/physrevlett.98.026105.
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2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., et al. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.” Physical Review B, vol. 74, no. 24, 2006, doi:10.1103/physrevb.74.245307.
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2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., et al. “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, vol. 74, no. 23, 2006, doi:10.1103/physrevb.74.235406.
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2006 | Journal Article | LibreCat-ID: 13686
Schmidt, Wolf Gero, et al. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” Applied Physics A, vol. 85, 2006, pp. 387–97, doi:10.1007/s00339-006-3691-0.
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2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., and Wolf Gero Schmidt. “Adsorption of Phenylglycine on Copper: Density Functional Calculations.” Physical Review B, vol. 74, no. 15, 2006, doi:10.1103/physrevb.74.155419.
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2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., et al. “Structure, Energetics, and Vibrational Spectra of Perylene Adsorbed on Si(001): First-Principles Calculations Compared with STM and HREELS.” Physical Review B, vol. 74, no. 11, 2006, doi:10.1103/physrevb.74.115402.
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2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., et al. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.” Physical Review B, vol. 74, no. 4, 2006, doi:10.1103/physrevb.74.045422.
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2006 | Journal Article | LibreCat-ID: 13691
Biering, S., et al. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.” Physical Review B, vol. 73, no. 23, 2006, doi:10.1103/physrevb.73.235429.
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2006 | Journal Article | LibreCat-ID: 13692
Schmidt, Wolf Gero, et al. “Si(001) Surface Optical Anisotropies Induced by π-Conjugated Overlayers and Oxidation.” Current Applied Physics, vol. 6, 2006, pp. 525–30, doi:10.1016/j.cap.2005.11.069.
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2006 | Journal Article | LibreCat-ID: 13693
Schmidt, Wolf Gero, and K. Seino. “Si(001) c(4×2)–p(2×2) Surface Phase Transitions Induced by Electric Fields and Doping.” Current Applied Physics, vol. 6, 2006, pp. 331–33, doi:10.1016/j.cap.2005.11.012.
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2006 | Journal Article | LibreCat-ID: 13694
Seino, K., et al. “Ga-RichGaAs(001)Surface Fromab Initiocalculations: Atomic Structure of the(4×6)and(6×6)Reconstructions.” Physical Review B, vol. 73, no. 3, 2006, doi:10.1103/physrevb.73.035317.
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2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., et al. “Molecular Electronic Excitations Calculated from a Solid-State Approach: Methodology and Numerics.” Physical Review B, vol. 72, no. 24, 2006, doi:10.1103/physrevb.72.245425.
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2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., et al. “Semiempirical van Der Waals Correction to the Density Functional Description of Solids and Molecular Structures.” Physical Review B, vol. 73, no. 20, 2006, doi:10.1103/physrevb.73.205101.
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2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., et al. “Quasiparticle Bands and Optical Spectra of Highly Ionic Crystals: AlN and NaCl.” Physical Review B, vol. 72, no. 24, 2005, doi:10.1103/physrevb.72.245114.
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2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., et al. “Attracted by Long-Range Electron Correlation: Adenine on Graphite.” Physical Review Letters, vol. 95, no. 18, 2005, doi:10.1103/physrevlett.95.186101.
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2005 | Journal Article | LibreCat-ID: 13698
Schmidt, Wolf Gero. “Calculation of Reflectance Anisotropy for Semiconductor Surface Exploration.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2751–64, doi:10.1002/pssb.200541112.
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2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., et al. “Quasiparticle and Excitonic Effects in the Optical Spectra of Diamond, SiC, Si, GaP, GaAs, InP, and AlN.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2720–28, doi:10.1002/pssb.200541128.
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2005 | Journal Article | LibreCat-ID: 13700
Esser, N., et al. “VUV-Ellipsometry on GaN: Probing Conduction Band Properties by Core Level Excitations.” Physica Status Solidi (B), vol. 242, no. 13, 2005, pp. 2601–09, doi:10.1002/pssb.200541315.
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2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., et al. “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 17649–53, doi:10.1021/jp0501087.
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2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., et al. “Understanding the Optical Anisotropy of Oxidized Si(001) Surfaces.” Physical Review B, vol. 72, no. 7, 2005, doi:10.1103/physrevb.72.075353.
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2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., et al. “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110).” Physical Review Letters, vol. 94, 2005, doi:10.1103/physrevlett.94.236102.
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2005 | Journal Article | LibreCat-ID: 13704
Seino, K., and Wolf Gero Schmidt. “Conformation-Selective Adsorption of 2,3-Butanediol on Si(001).” Surface Science, 2005, pp. 191–96, doi:10.1016/j.susc.2005.04.029.
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2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., et al. “Second-Harmonic Polarizability Including Electron-Hole Attraction from Band-Structure Theory.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.195209.
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2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., et al. “Optical Response Ofπ-Conjugated Molecular Monolayer Adsorbed on the Semiconductor Si(001) Surface: A First-Principles Study.” Physical Review B, vol. 71, 2005, doi:10.1103/physrevb.71.153311.
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2005 | Journal Article | LibreCat-ID: 13707
Hermann, Andreas, et al. “Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response.” The Journal of Physical Chemistry B, vol. 109, 2005, pp. 7928–33, doi:10.1021/jp0500182.
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2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., et al. “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.” Physical Review Letters, vol. 94, 2005, p. 037404, doi:10.1103/physrevlett.94.037404.
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