Landmann, M., Rauls, E., &; Schmidt, W. G. (2009). Chainlike AuO 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 
LibreCat: /record/13661
DOI: 10.1021/jp810581s

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 
LibreCat: /record/13662
DOI: 10.1088/0953-8984/21/18/185001

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 
LibreCat: /record/13664
DOI: 10.1016/j.susc.2008.10.030

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 
LibreCat: /record/13665
DOI: 10.1103/physrevb.79.045412

Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C.,https://doi.org/10.1088/0953-8984/21/39/395502__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 
LibreCat: /record/13802
DOI: 10.1088/0953-8984/21/39/395502

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 
LibreCat: /record/13844
DOI: 10.4028/www.scientific.net/msf.615-617.343

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 
LibreCat: /record/13663
DOI: 10.1016/j.susc.2008.11.013

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 
LibreCat: /record/13666
DOI: 10.1103/physrevb.78.235439

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 
LibreCat: /record/13667
DOI: 10.1103/physrevb.78.233411

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 
LibreCat: /record/13668
DOI: 10.1021/jp8037297

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 
LibreCat: /record/13669
DOI: 10.1103/physrevb.78.113302

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 
LibreCat: /record/13670
DOI: 10.1016/j.susc.2008.04.029

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 
LibreCat: /record/13671
DOI: 10.1103/physrevlett.100.207403

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 
LibreCat: /record/13672
DOI: 10.1088/0953-8984/20/22/225003

Rakel, M., Cobet, C., Esser, N., Fuchs, F., Bechstedt, F., Goldhahn, R.,https://doi.org/10.1103/physrevb.77.115120__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 
LibreCat: /record/13673
DOI: 10.1103/physrevb.77.115120

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 
LibreCat: /record/13674
DOI: 10.1103/physrevlett.100.106802

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 
LibreCat: /record/13675
DOI: 10.1016/j.susc.2008.01.024

Schmidt, W. G., Albrecht, M., Wippermann, S., Blankenburg, S., Rauls, E., Fuchs, F.,https://doi.org/10.1103/physrevb.77.035106__Hermann, A. (2008). LiNbO3ground- and excited-state properties from first-principles calculations. Physical Review B, 77.https://doi.org/10.1103/physrevb.77.035106 
LibreCat: /record/13676
DOI: 10.1103/physrevb.77.035106

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 
LibreCat: /record/23484
DOI: 10.1103/physrevb.77.075330

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 
LibreCat: /record/13677
DOI: 10.1103/physrevb.76.195426

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 
LibreCat: /record/13678
DOI: 10.1103/physrevlett.99.196107

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 
LibreCat: /record/13680
DOI: 10.1088/0957-4484/18/42/424030

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 
LibreCat: /record/13681
DOI: 10.1016/j.susc.2007.04.053

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 
LibreCat: /record/13682
DOI: 10.1080/00268970701189186

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 
LibreCat: /record/13683
DOI: 10.1103/physrevlett.98.026105

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 
LibreCat: /record/13684
DOI: 10.1103/physrevb.74.245307

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 
LibreCat: /record/13685
DOI: 10.1103/physrevb.74.235406

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 
LibreCat: /record/13686
DOI: 10.1007/s00339-006-3691-0

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 
LibreCat: /record/13688
DOI: 10.1103/physrevb.74.155419

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 
LibreCat: /record/13689
DOI: 10.1103/physrevb.74.115402

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 
LibreCat: /record/13690
DOI: 10.1103/physrevb.74.045422

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 
LibreCat: /record/13691
DOI: 10.1103/physrevb.73.235429

Schmidt, W. G., Hermann, A., Fuchs, F., &; Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by <0-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530.https://doi.org/10.1016/j.cap.2005.11.069 
LibreCat: /record/13692
DOI: 10.1016/j.cap.2005.11.069

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 
LibreCat: /record/13693
DOI: 10.1016/j.cap.2005.11.012

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 
LibreCat: /record/13694
DOI: 10.1103/physrevb.73.035317

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 
LibreCat: /record/13695
DOI: 10.1103/physrevb.72.245425

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 
LibreCat: /record/13845
DOI: 10.1103/physrevb.73.205101

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 
LibreCat: /record/13696
DOI: 10.1103/physrevb.72.245114

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 
LibreCat: /record/13697
DOI: 10.1103/physrevlett.95.186101

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: /record/13698
DOI: 10.1002/pssb.200541112

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: /record/13699
DOI: 10.1002/pssb.200541128

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: /record/13700
DOI: 10.1002/pssb.200541315

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: /record/13701
DOI: 10.1021/jp0501087

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: /record/13702
DOI: 10.1103/physrevb.72.075353

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: /record/13703
DOI: 10.1103/physrevlett.94.236102

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: /record/13704
DOI: 10.1016/j.susc.2005.04.029

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: /record/13705
DOI: 10.1103/physrevb.71.195209

Hermann, A., Schmidt, W. G., &; Bechstedt, F. (2005). Optical response of<0-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: /record/13706
DOI: 10.1103/physrevb.71.153311

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: /record/13707
DOI: 10.1021/jp0500182

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: /record/13709
DOI: 10.1103/physrevlett.94.037404

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: /record/13846
DOI: 10.1103/physrevb.72.245425

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: /record/13710
DOI: 10.1103/physrevlett.93.266101

Seino, K., &; Schmidt, W. G. (2004). O 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: /record/13711
DOI: 10.1016/j.susc.2004.08.012

Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R.,https://doi.org/10.1088/0953-8984/16/39/007__Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, 23–34.https://doi.org/10.1088/0953-8984/16/39/007 
LibreCat: /record/13712
DOI: 10.1088/0953-8984/16/39/007

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, 13–22.https://doi.org/10.1088/0953-8984/16/39/006 
LibreCat: /record/13713
DOI: 10.1088/0953-8984/16/39/006

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: /record/13715
DOI: 10.1016/j.apsusc.2004.05.041

Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G.,https://doi.org/10.1016/j.apsusc.2004.05.114__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: /record/13716
DOI: 10.1016/j.apsusc.2004.05.114

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: /record/13717
DOI: 10.1103/physrevlett.93.036101

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: /record/13718
DOI: 10.1021/jp049661z

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 
LibreCat: /record/13719
DOI: 10.1103/physrevb.69.245309

Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, F., Lu, W., Wang, S., &; Bernholc, J. (2004). Calculation of surface optical properties: from qualitative understanding to quantitative predictions. Thin Solid Films, 455–456, 764–771.https://doi.org/10.1016/j.tsf.2003.11.263 
LibreCat: /record/13720
DOI: 10.1016/j.tsf.2003.11.263

Seino, K., &; Schmidt, W. G. (2004). Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions. Surface Science, 548, 183–186.https://doi.org/10.1016/j.susc.2003.11.002 
LibreCat: /record/13721
DOI: 10.1016/j.susc.2003.11.002

Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., &; Bechstedt, F. (2004). Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. Journal of Computational Chemistry, 25(1), 112–122.https://doi.org/10.1002/jcc.10372 
LibreCat: /record/13722
DOI: 10.1002/jcc.10372

Bechstedt, F., Del Sole, R., Glutsch, S., Hahn, P. H., Pulci, O., &; Schmidt, W. G. (2003). Many-body and overlayer effects on surface optical properties. Physica Status Solidi (B), 240(3), 469–479.https://doi.org/10.1002/pssb.200303827 
LibreCat: /record/13723
DOI: 10.1002/pssb.200303827

Pristovsek, M., Tsukamoto, S., Ohtake, A., Koguchi, N., Orr, B. G., Schmidt, W. G., &; Bernholc, J. (2003). Gallium-rich reconstructions on GaAs(001). Physica Status Solidi (B), 240(1), 91–98.https://doi.org/10.1002/pssb.200301885 
LibreCat: /record/13724
DOI: 10.1002/pssb.200301885

Lu, W., Schmidt, W. G., &; Bernholc, J. (2003). Cycloaddition reaction versus dimer cleavage at theSi(001):interface. Physical Review B, 68, 115327.https://doi.org/10.1103/physrevb.68.115327 
LibreCat: /record/13725
DOI: 10.1103/physrevb.68.115327

Castillo, C., Mendoza, B. S., Schmidt, W. G., Hahn, P. H., &; Bechstedt, F. (2003). Layer-by-layer analysis of surface reflectance anisotropy in semiconductors. Physical Review B, 68, 041310(R).https://doi.org/10.1103/physrevb.68.041310 
LibreCat: /record/13726
DOI: 10.1103/physrevb.68.041310

Wang, S., Lu, W., Schmidt, W. G., &; Bernholc, J. (2003). Nanowire-induced optical anisotropy of the Si(111)-In surface. Physical Review B, 68, 035329.https://doi.org/10.1103/physrevb.68.035329 
LibreCat: /record/13727
DOI: 10.1103/physrevb.68.035329

Hahn, P. H., Schmidt, W. G., Bechstedt, F., Pulci, O., &; Del Sole, R. (2003). P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations. Physical Review B, 68, 033311.https://doi.org/10.1103/physrevb.68.033311 
LibreCat: /record/13728
DOI: 10.1103/physrevb.68.033311

Schmidt, W. G., &; Seino, K. (2003). Pyrrole (NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226.https://doi.org/10.1142/s0218625x03004901 
LibreCat: /record/13729
DOI: 10.1142/s0218625x03004901

Hahn, P. H., &; Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. Surface Review and Letters, 10(2–3), 163–167.https://doi.org/10.1142/s0218625x03004913 
LibreCat: /record/13730
DOI: 10.1142/s0218625x03004913

Seino, K., Schmidt, W. G., Preuss, M., &; Bechstedt, F. (2003). Uracil Adsorbed on Si(001):  Structure and Energetics. The Journal of Physical Chemistry B, 107, 5031–5035.https://doi.org/10.1021/jp0342531 
LibreCat: /record/13732
DOI: 10.1021/jp0342531

Schmidt, W. G., Hahn, P. H., Bechstedt, F., Esser, N., Vogt, P., Wange, A., &; Richter, W. (2003). InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure. Physical Review Letters, 90(12), 126101.https://doi.org/10.1103/physrevlett.90.126101 
LibreCat: /record/13733
DOI: 10.1103/physrevlett.90.126101

Schmidt, W. G., Glutsch, S., Hahn, P. H., &; Bechstedt, F. (2003). EfficientO(N2)method to solve the Bethe-Salpeter equation. Physical Review B, 67, 085307.https://doi.org/10.1103/physrevb.67.085307 
LibreCat: /record/13734
DOI: 10.1103/physrevb.67.085307

Seino, K., Schmidt, W. G., Furthmüller, J., &; Bechstedt, F. (2003). Chemisorption of pyrrole and polypyrrole on Si(001). Physical Review B, 66, 235323.https://doi.org/10.1103/physrevb.66.235323 
LibreCat: /record/13735
DOI: 10.1103/physrevb.66.235323

Schmidt, W. G., Bechstedt, F., Lu, W., &; Bernholc, J. (2002). Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001). Physical Review B, 66, 0855334.https://doi.org/10.1103/physrevb.66.085334 
LibreCat: /record/13736
DOI: 10.1103/physrevb.66.085334

Seino, K., Schmidt, W. G., Bechstedt, F., &; Bernholc, J. (2002). Structure and energetics of Ga-rich GaAs() surfaces. Surface Science, 507–510, 406–410.https://doi.org/10.1016/s0039-6028(02)01278-5 
LibreCat: /record/13737
DOI: 10.1016/s0039-6028(02)01278-5

Schmidt, W. G., Bechstedt, F., &; Bernholc, J. (2002). GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties. Applied Surface Science, 190, 264–268.https://doi.org/10.1016/s0169-4332(01)00862-5 
LibreCat: /record/13738
DOI: 10.1016/s0169-4332(01)00862-5

Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. Applied Physics A: Materials Science &; Processing, 75, 89–99.https://doi.org/10.1007/s003390101058 
LibreCat: /record/13739
DOI: 10.1007/s003390101058

Hahn, P. H., Schmidt, W. G., &; Bechstedt, F. (2002). Bulk Excitonic Effects in Surface Optical Spectra. Physical Review Letters, 88(1).https://doi.org/10.1103/physrevlett.88.016402 
LibreCat: /record/13740
DOI: 10.1103/physrevlett.88.016402

Schmidt, W. G., Bechstedt, F., Fleischer, K., Cobet, C., Esser, N., Richter, W.,https://doi.org/10.1002/1521-396x(200112)188:4&#60;1401::aid-pssa1401&#62;3.0.co;2-1__Onida, G. (2002). GaAs(001): Surface Structure and Optical Properties. Physica Status Solidi (A), 188(4), 1401–1409.https://doi.org/10.1002/1521-396x(200112)188:4&#60;1401::aid-pssa1401&#62;3.0.co;2-1 
LibreCat: /record/13741
DOI: 10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1

Bechstedt, F., Schmidt, W. G., &; Hahn, P. H. (2002). Towards a Complete Many-Body Description: Optical Response of Real Surfaces. Physica Status Solidi (A), 188(4), 1383–1392.https://doi.org/10.1002/1521-396x(200112)188:4&#60;1383::aid-pssa1383&#62;3.0.co;2-g 
LibreCat: /record/13742
DOI: 10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g

Onida, G., Schmidt, W. G., Pulci, O., Palummo, M., Marini, A., Hogan, C., &; Del Sole, R. (2002). Theory for Modeling the Optical Properties of Surfaces. Physica Status Solidi (A), 188(4), 1233–1242.https://doi.org/10.1002/1521-396x(200112)188:4&#60;1233::aid-pssa1233&#62;3.0.co;2-w 
LibreCat: /record/13745
DOI: 10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w

Paget, D., Garreau, Y., Sauvage, M., Chiaradia, P., Pinchaux, R., &; Schmidt, W. G. (2002). X-ray diffraction analysis of the gallium-rich surface of GaAs(001). Physical Review B, 64, 161305(R).https://doi.org/10.1103/physrevb.64.161305 
LibreCat: /record/13749
DOI: 10.1103/physrevb.64.161305

Pulci, O., Lüdge, K., Vogt, P., Esser, N., Schmidt, W. G., Richter, W., &; Bechstedt, F. (2002). First-principles study of InP and GaP(001) surfaces. Computational Materials Science, 32–37.https://doi.org/10.1016/s0927-0256(01)00161-6 
LibreCat: /record/13750
DOI: 10.1016/s0927-0256(01)00161-6

Hingerl, K., Balderas-Navarro, R. ., Bonanni, A., Tichopadek, P., &; Schmidt, W. (2002). On the origin of resonance features in reflectance difference data of silicon. Applied Surface Science, 175–176, 769–776.https://doi.org/10.1016/s0169-4332(01)00114-3 
LibreCat: /record/13752
DOI: 10.1016/s0169-4332(01)00114-3

Schmidt, W. G., Bechstedt, F., &; Bernholc, J. (2002). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63, 045322.https://doi.org/10.1103/physrevb.63.045322 
LibreCat: /record/13754
DOI: 10.1103/physrevb.63.045322

Lu, W., Schmidt, W. G., Briggs, E. L., &; Bernholc, J. (2002). Optical Anisotropy of theSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model. Physical Review Letters, 85(20), 4381–4384.https://doi.org/10.1103/physrevlett.85.4381 
LibreCat: /record/13755
DOI: 10.1103/physrevlett.85.4381

Esser, N., Schmidt, W. G., Cobet, C., Fleischer, K., Shkrebtii, A. I., Fimland, B. O., &; Richter, W. (2001). Atomic structure and optical anisotropy of III–V(001) surfaces. Journal of Vacuum Science &; Technology B: Microelectronics and Nanometer Structures, 19(5).https://doi.org/10.1116/1.1394730 
LibreCat: /record/13751
DOI: 10.1116/1.1394730

Pulci, O., Schmidt, W. G., &; Bechstedt, F. (2001). Structure and Energetics of P-rich GaP(001) Surfaces. Physica Status Solidi (A), 184(1), 105–110.https://doi.org/10.1002/1521-396x(200103)184:1&#60;105::aid-pssa105&#62;3.0.co;2-d 
LibreCat: /record/13753
DOI: 10.1002/1521-396x(200103)184:1<105::aid-pssa105>3.0.co;2-d

Hingerl, K., Balderas-Navarro, R. ., Bonanni, A., Tichopadek, P., &; Schmidt, W. G. (2001). On the origin of resonance features in reflectance difference data of silicon. Applied Surface Science, 175–176, 769–776.https://doi.org/10.1016/s0169-4332(01)00114-3 
LibreCat: /record/13847
DOI: 10.1016/s0169-4332(01)00114-3

Schmidt, W. G., Bechstedt, F., &; Bernholc, J. (2001). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63.https://doi.org/10.1103/physrevb.63.045322 
LibreCat: /record/13849
DOI: 10.1103/physrevb.63.045322

Pulci, O., Lüdge, K., Schmidt, W. G., &; Bechstedt, F. (2000). First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces. Surface Science, 464, 272–282.https://doi.org/10.1016/s0039-6028(00)00729-9 
LibreCat: /record/13756
DOI: 10.1016/s0039-6028(00)00729-9

Schmidt, W. G., Bernholc, J., &; Bechstedt, F. (2000). (001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures. Applied Surface Science, 166, 179–184.https://doi.org/10.1016/s0169-4332(00)00406-2 
LibreCat: /record/13757
DOI: 10.1016/s0169-4332(00)00406-2

Frisch, A. M., Vogt, P., Visbeck, S., Hannappel, T., Willig, F., Braun, W.,https://doi.org/10.1016/s0169-4332(00)00431-1__Esser, N. (2000). Angle Resolved Photoemission Spectroscopy of the InP(001) surface. Applied Surface Science, 166, 224–230.https://doi.org/10.1016/s0169-4332(00)00431-1 
LibreCat: /record/13758
DOI: 10.1016/s0169-4332(00)00431-1

Schmidt, W. G., Mirbt, S., &; Bechstedt, F. (2000). Surface phase diagram of (2×4) and (4×2) reconstructions of GaAs(001). Physical Review B, 62(12), 8087–8091.https://doi.org/10.1103/physrevb.62.8087 
LibreCat: /record/13759
DOI: 10.1103/physrevb.62.8087

Schmidt, W. G., Esser, N., Frisch, A. M., Vogt, P., Bernholc, J., Bechstedt, F.,https://doi.org/10.1103/physrevb.61.r16335__Richter, W. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum ofInP(001)(2×4). Physical Review B, 61, 335–338.https://doi.org/10.1103/physrevb.61.r16335 
LibreCat: /record/13760
DOI: 10.1103/physrevb.61.r16335

Schmidt, W. G., Bechstedt, F., &; Bernholc, J. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features. Journal of Vacuum Science &; Technology B: Microelectronics and Nanometer Structures, 18(4).https://doi.org/10.1116/1.1305289 
LibreCat: /record/13761
DOI: 10.1116/1.1305289

Schmidt, W. G., &; Bernholc, J. (2000). Step-induced optical anisotropy of Si(111):H surfaces. Physical Review B, 61(11), 7604–7608.https://doi.org/10.1103/physrevb.61.7604 
LibreCat: /record/13762
DOI: 10.1103/physrevb.61.7604

Bernholc, J., Briggs, E. L., Bungaro, C., Buongiorno Nardelli, M., Fattebert, J.-L., Rapcewicz, K.,https://doi.org/10.1002/3527603107.ch33__Zhao, Q. (2000). Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport. In Computer Simulation of Materials at Atomic Level (Vol. 1, pp. 685–701). physica status solidi (b).https://doi.org/10.1002/3527603107.ch33 
LibreCat: /record/13763
DOI: 10.1002/3527603107.ch33