C. Mietze et al., “Band offsets in cubic GaN/AlN superlattices,” Physical Review B, vol. 83, no. 19, 2011.

P. P. Favero, A. C. Ferraz, W. G. Schmidt, and R. Miotto, “Driving forces for the adsorption of cyclopentene on InP(001),” Surface Science, vol. 605, pp. 824–830, 2011.

S. Müllegger et al., “Asymmetric saddling of single porphyrin molecules on Au(111),” Physical Review B, vol. 83, no. 16, 2011.

C. Thierfelder, M. Witte, S. Blankenburg, E. Rauls, and W. G. Schmidt, “Methane adsorption on graphene from first principles including dispersion interaction,” Surface Science, vol. 605, pp. 746–749, 2011.

S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Vibrational properties of the LiNbO3 z-surfaces,” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, pp. 1751–1756, 2011.

F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon,” Physical Review B, vol. 84, no. 6, 2011.

S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, and W. G. Schmidt, “Barium titanate ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 83, no. 5, 2011.

S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and W. G. Schmidt, “Localised Phonon Modes at LiNbO3(0001) Surfaces,”10.1080/00150193.2011.594396__Ferroelectrics, vol. 419, no. 1, pp. 1–8, 2011, doi:10.1080/00150193.2011.594396 .

C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2, pp. 362–365, 2010.

U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,” physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010.

S. Wippermann et al., “Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles,” physica status solidi (c), vol. 7, no. 2, pp. 133–136, 2010.

C. Bihler et al., “Manganese-hydrogen complexes inGxMnxN,” Physical Review B, vol. 80, no. 20, 2010.

S. Blankenburg, E. Rauls, and W. G. Schmidt, “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization,” The Journal of Physical Chemistry Letters, vol. 1, pp. 3266–3270, 2010.

S. Wippermann and W. G. Schmidt, “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array,” Physical Review Letters, vol. 105, no. 12, 2010.

F. Zirkelbach, B. Stritzker, K. Nordlund, J. K. N. Lindner, W. G. Schmidt, and E. Rauls, “Defects in carbon implanted silicon calculated by classical potentials and first-principles methods,” Physical Review B, vol. 82, no. 9, 2010.

A. V. Krivosheeva, S. Sanna, and W. G. Schmidt, “First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2),” Computational Materials Science, vol. 49, no. 4, pp. 895–898, 2010.

E. Rauls, J. Wiebe, and W. G. Schmidt, “Understanding the cubic AlN growth plane from first principles,” Journal of Crystal Growth, vol. 312, pp. 2892–2895, 2010.

E. Speiser et al., “Metal-insulator transition in Si(111)-(4×1)/(8×2)-In studied by optical spectroscopy,” physica status solidi (b), vol. 247, no. 8, pp. 2033–2039, 2010.

C. Thierfelder and W. G. Schmidt, “First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111),” Physical Review B, vol. 82, no. 11, 2010.

S. Sanna and W. G. Schmidt, “Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory,” Physical Review B, vol. 81, no. 21, 2010.

S. Sanna and W. G. Schmidt, “GaN/LiNbO3 (0001) interface formation calculated from first-principles,” Applied Surface Science, vol. 256, pp. 5740–5743, 2010.

A. Scholle et al., “Magnetic characterization of conductance electrons in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010.

E. Rauls, S. Blankenburg, and W. G. Schmidt, “Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111),” Physical Review B, vol. 81, no. 12, 2010.

A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials Science Forum, vol. 645–648, pp. 403–406, 2010.

S. Sanna and W. G. Schmidt, “GaN growth on LiNbO3 (0001) - a first-principles simulation,” physica status solidi (c), vol. 7, no. 7–8, pp. 2272–2274, 2010.

S. Blankenburg and W. G. Schmidt, “Temperature dependent stability of self-assembled molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 415–417, 2010.

S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2010.

S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initio investigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2010.

S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water on;1-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2010.

S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), pp. 153–156, 2009.

S. Blankenburg, E. Rauls, and W. G. Schmidt, “The physics of highly ordered molecular rows,” physica status solidi (c), vol. 7, no. 2, pp. 153–156, 2009.

S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), pp. 145–148, 2009.

S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Ab initioinvestigation of the LiNbO3(0001) surface,” physica status solidi (c), vol. 7, no. 2, pp. 145–148, 2009.

S. Wippermann, W. G. Schmidt, P. Thissen, and G. Grundmeier, “Dissociative and molecular adsorption of water on;1-Al2O3(0001),” physica status solidi (c), vol. 7, no. 2, pp. 137–140, 2009.

A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann, “Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica B: Condensed Matter, vol. 404, pp. 4742–4744, 2009.

P. Thissen, G. Grundmeier, S. Wippermann, and W. G. Schmidt, “Water adsorption on the ;1-Al2O3(0001) surface,” Physical Review B, vol. 80, no. 24, 2009.

S. Sanna, W. G. Schmidt, T. Frauenheim, and U. Gerstmann, “Rare-earth defect pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10, 2009.

R. Passmann et al., “Adsorption structure of cyclopentene on InP(001)(2×4),” Physical Review B, vol. 80, no. 12, 2009.

S. Blankenburg, E. Rauls, and W. G. Schmidt, “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures,” The Journal of Physical Chemistry C, vol. 113, pp. 12653–12657, 2009.

S. Chandola et al., “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response,” Physical Review Letters, vol. 102, no. 22, 2009.

M. Landmann, E. Rauls, and W. G. Schmidt, “Chainlike AuO Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles,” The Journal of Physical Chemistry C, vol. 113, pp. 5690–5699, 2009.

S. Blankenburg and W. G. Schmidt, “Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions,” Journal of Physics: Condensed Matter, vol. 21, 2009.

B. Lange et al., “Water adsorption on hydrogenated Si(111) surfaces,” Surface Science, vol. 603, pp. 60–64, 2009.

M. Landmann, E. Rauls, and W. G. Schmidt, “First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen,” Physical Review B, vol. 79, no. 4, 2009.

P. Giannozzi 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, 2009.

D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,” Materials Science Forum, vol. 615–617, pp. 343–346, 2009.

S. Wippermann and W. G. Schmidt, “Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array,” Surface Science, vol. 603, pp. 247–250, 2008.

S. Wippermann and W. G. 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.

S. Blankenburg and W. G. Schmidt, “Spatial modulation of molecular adsorption energies due to indirect interaction,” Physical Review B, vol. 78, 2008.

E. Rauls and W. G. Schmidt, “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110),” Journal of Physical Chemistry C, vol. 112, pp. 11490–11494, 2008.

E. Rauls, S. J. Dijkstra, and W. G. Schmidt, “Atomic structure and energetics of thec-GaN(001) surface,” Physical Review B, vol. 78, no. 11, 2008.

E. Rauls, S. Blankenburg, and W. G. Schmidt, “DFT calculations of adenine adsorption on coin metal (110) surfaces,” Surface Science, vol. 602, pp. 2170–2174, 2008.

A. Hermann, W. G. Schmidt, and P. Schwerdtfeger, “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects,” Physical Review Letters, vol. 100, no. 20, 2008.

A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Theoretical study of the localization of excess electrons at the surface of ice,” Journal of Physics: Condensed Matter, vol. 20, 2008.

M. Rakel et al., “GaN and InN conduction-band states studied by ellipsometry,” Physical Review B, vol. 77, no. 11, 2008.

S. Wippermann, N. Koch, and W. G. Schmidt, “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects,” Physical Review Letters, vol. 100, no. 10, 2008.

B. Lange and W. G. Schmidt, “Ammonia adsorption on Cl/Si(001): First-principles calculations,” Surface Science, vol. 602, pp. 1207–1211, 2008.

W. G. Schmidt et al., “LiNbO3ground- and excited-state properties from first-principles calculations,” Physical Review B, vol. 77, 2008.

D. Golde, T. Meier, and S. W. Koch, “High harmonics generated in semiconductor nanostructures by the coupled dynamics of optical inter- and intraband excitations,”10.1103/physrevb.77.075330__Physical Review B, vol. 77, no. 7, Art. no. 075330, 2008, doi:10.1103/physrevb.77.075330 .

C. Thierfelder and W. G. Schmidt, “Ethanol adsorbed on ice: A first-principles study,” Physical Review B, vol. 76, no. 19, 2007.

S. Blankenburg and W. G. Schmidt, “Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer,” Physical Review Letters, vol. 99, no. 19, 2007.

S. Blankenburg and W. G. Schmidt, “Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110),” Nanotechnology, vol. 18, 2007.

S. Wippermann et al., “Quantum conductance of In nanowires on Si(111) from first principles calculations,” Surface Science, pp. 4045–4047, 2007.

J. Bernholc et al., “Atomic scale design of nanostructures,” Molecular Physics, pp. 147–156, 2007.

A. A. Stekolnikov et al., “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance,” Physical Review Letters, vol. 98, no. 2, 2007.

T. Letzig, F. Willig, P. H. Hahn, and W. G. Schmidt, “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.

M. Preuss, F. Bechstedt, W. G. Schmidt, J. Sochos, B. Schröter, and W. Richter, “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.

W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt, “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction,” Applied Physics A, vol. 85, pp. 387–397, 2006.

S. Blankenburg and W. G. Schmidt, “Adsorption of phenylglycine on copper: Density functional calculations,” Physical Review B, vol. 74, no. 15, 2006.

M. Preuss, R. Miotto, F. Bechstedt, T. Rada, N. V. Richardson, and W. G. Schmidt, “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.

C. Thierfelder, A. Hermann, P. Schwerdtfeger, and W. G. Schmidt, “Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations,” Physical Review B, vol. 74, no. 4, 2006.

S. Biering, A. Hermann, and W. G. Schmidt, “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.

W. G. Schmidt, A. Hermann, F. Fuchs, and F. Bechstedt, “Si(001) surface optical anisotropies induced by <0-conjugated overlayers and oxidation,” Current Applied Physics, vol. 6, pp. 525–530, 2006.

W. G. Schmidt 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, pp. 331–333, 2006.

K. Seino, W. G. Schmidt, and A. Ohtake, “Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions,” Physical Review B, vol. 73, no. 3, 2006.

P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics,” Physical Review B, vol. 72, no. 24, 2006.

F. Ortmann, F. Bechstedt, and W. G. Schmidt, “Semiempirical van der Waals correction to the density functional description of solids and molecular structures,” Physical Review B, vol. 73, no. 20, 2006.

F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, “Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl,” Physical Review B, vol. 72, no. 24, 2005.

F. Ortmann, W. G. Schmidt, and F. Bechstedt, “Attracted by Long-Range Electron Correlation: Adenine on Graphite,” Physical Review Letters, vol. 95, no. 18, 2005.

W. G. Schmidt, “Calculation of reflectance anisotropy for semiconductor surface exploration,” physica status solidi (b), vol. 242, no. 13, pp. 2751–2764, 2005.

P. H. Hahn, K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “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, pp. 2720–2728, 2005.

N. Esser, M. Rakel, C. Cobet, W. G. Schmidt, W. Braun, and M. Cardona, “VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations,” physica status solidi (b), vol. 242, no. 13, pp. 2601–2609, 2005.

F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations,” The Journal of Physical Chemistry B, vol. 109, pp. 17649–17653, 2005.

F. Fuchs, W. G. Schmidt, and F. Bechstedt, “Understanding the optical anisotropy of oxidized Si(001) surfaces,” Physical Review B, vol. 72, no. 7, 2005.

M. Preuss, W. G. Schmidt, and F. Bechstedt, “Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110),” Physical Review Letters, vol. 94, 2005.

K. Seino and W. G. Schmidt, “Conformation-selective adsorption of 2,3-butanediol on Si(001),” Surface Science, pp. 191–196, 2005.

R. Leitsmann, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, “Second-harmonic polarizability including electron-hole attraction from band-structure theory,” Physical Review B, vol. 71, 2005.

A. Hermann, W. G. Schmidt, and F. Bechstedt, “Optical response of<0-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study,” Physical Review B, vol. 71, 2005.

A. Hermann, W. G. Schmidt, and F. Bechstedt, “Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response,” The Journal of Physical Chemistry B, vol. 109, pp. 7928–7933, 2005.

P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, “Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding,” Physical Review Letters, vol. 94, p. 037404, 2005.

P. H. Hahn, W. G. Schmidt, and F. Bechstedt, “Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics,” Physical Review B, vol. 72, no. 24, 2005.

A. Ohtake, P. Kocán, K. Seino, W. G. Schmidt, and N. Koguchi, “Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase,” Physical Review Letters, vol. 93, p. 266101, 2004.

K. Seino and W. G. Schmidt, “O on Si(001): surface optical anisotropy from first-principles calculations,” Surface Science, vol. 571, no. 157, pp. 157–160, 2004.

W. G. Schmidt et al., “Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions,” Journal of Physics: Condensed Matter, vol. 16, pp. 23–34, 2004.

M. Palummo et al., “The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra,” Journal of Physics: Condensed Matter, vol. 16, pp. 13–22, 2004.

M. Preuss, W. G. Schmidt, K. Seino, and F. Bechstedt, “Methylchloride adsorbed on Si(001): an ab initio study,” Applied Surface Science, vol. 234, pp. 155–161, 2004.

K. Fleischer et al., “Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy,” Applied Surface Science, vol. 234, pp. 302–306, 2004.

K. Seino, W. G. Schmidt, and F. Bechstedt, “Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection,” Physical Review Letters, vol. 93, no. 3, 2004.

M. Preuss, W. G. Schmidt, and F. Bechstedt, “Methyl Chloride Adsorption on Si(001)Electronic Structure,” The Journal of Physical Chemistry B, vol. 108, pp. 7809–7813, 2004.

K. Seino, W. G. Schmidt, and F. Bechstedt, “Organic modification of surface electronic properties:A first-principles study of uracil on Si(001),” Physical Review B, vol. 69, p. 245309, 2004.