Articles in scientific journals

  1. W Elaggoune, IA Ruiz Alvarado, G Grundmeier, WG Schmidt
    «Bismutite bulk and surface properties from density-functional theory»
    Computational Condensed Matter 48, e0165 (2026).

  2. MA Zare Pour, IA Ruiz Alvarado, J Diederich, MN Qaisrani, S Shekarabi, J Koch, C. Höhn, C Dreßler, D Friedrich, W Jaegermann, R van de Krol, WG Schmidt, A Paszuk, T Hannappel
    «Chemistry and electronic structure of AlInP (001)surfaces upon exposure to water and oxygen»
    J. Mater. Chem. A 14, 18742 (2026).

  3. M Großmann, KD Hanke, CY Bohlemann, A Paszuk, T Hannappel, WG Schmidt, E Runge
    «On the origin of bulk-related anisotropies in surface optical spectra»
    Commun. Mater. 7, 83 (2026).

  4. A Patra, P Konrad, A Sperlich, T Biktagirov, WG Schmidt, L Spencer, I Aharonovich, S Höfling, V Dyakonov
    «Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis»
    Adv. Funct. Mater. 36, e17851 (2026).

  5. T Biktagirov, E Otal, L Trost, P Dörflinger, K Teshima, O Trukhina, D Klose, WG Schmidt, A Kultaeva
    «Unveiling Linker-Born Electron Spin Centers in UiO-66-NH2 MOF»
    J. Phys. C 129, 22210 (2025).

  6. T Biktagirov, WG Schmidt, KJ Schiller, M Capra, JE Nitschke, L Sternemann, MS Arndt, G Zamborlini, A Isaeva, M Cinchetti
    «Intrinsic defects as a source of n-type conductivity in CrSBr»
    npj 2D Materials and Applications 9, 106 (2025).

  7. T Biktagirov, U Gerstmann, WG Schmidt
    «Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters»
    Nanoscale 17, 6884 (2025).

  8. J Diederich, A Paszuk,IA Ruiz Alvarado, M Krenz, MA Zare Pour, DS Babu, J Velazquez Rojas, C Höhn, Y Gao, K Schwarzburg, D Ostheimer, R Eichberger, WG Schmidt, T Hannappel, R van de Krol, D Friedrich
    «Ultrafast Electron Dynamics at the Water-Modified InP(100) Surface»
    Adv. Mater. Interfaces e00463 (2025).

  9. A Bocchini, M Rüsing, L Bollmers, S Lengeling, P Mues, L Padberg, U Gerstmann, C Silberhorn, C Eigner, WG Schmidt
    «Mg dopants in lithium niobate (LiNbO3, LN): Defect models and impact on domain inversion»
    Phys. Rev. Materials 9, 074402 (2025).

  10. KL Franzke, WG Schmidt, U Gerstmann
    «Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen»
    J. Phys.: Conf. Series 3027, 0120001 (2025).

  11. MA Zare Pour, S Shekarabi, IA Ruiz Alvarado, J Diederich,Y Gao, A Paszuk, DC Moritz, W Jaegermann, D Friedrich, R van de Krol, WG Schmidt, T Hannappel
    «Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction»
    Adv. Funct. Mater. 2423702 (2025).

  12. A Bocchini, S Kollmann, U Gerstmann, WG Schmidt, G Grundmeier
    «Phosphonic acid adsorption on α-Bi2O3 surfaces»
    Surf. Sci. 760, 122776 (2025).

  13. A Bocchini, U Gerstmann, WG Schmidt
    «Microscopic origin of gray tracks in KTiOPO4»
    Phys. Rev. B 111, 104103 (2025).

  14. V Devaraj, IA Ruiz Alvarado, JM Lee, JW Oh, U Gerstmann, WG Schmidt, T Zentgraf
    «Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror»
    Nanoscale Horiz. 10, 537 (2025).

  15. IA Ruiz Alvarado, C Dreßler, WG Schmidt
    «Band alignment at InP/TiO2 interfaces from density-functional theory»
    J. Phys.: Condens. Matter 37, 075001 (2025).

  16. J Diederich, J Velazquez Rojas, A Paszuk, MA Zare Pour, C Höhn, IA Ruiz Alvarado, K Schwarzburg, D Ostheimer, R Eichberger, WG Schmidt, T Hannappel, R van de Krol, D Friedrich
    «Ultrafast Electron Dynamics at the P-rich Indium Phosphide/TiO2 Interface»
    Adv. Funct. Mater. 2409455 (2024).

  17. M Krenz, S Sanna, U Gerstmann, WG Schmidt
    «Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells»
    J. Phys. Chem. C 128, 17774 (2024).

  18. H Pfnür, C Tegenkamp, S Sanna, E Jeckelmann, M Horn-von Hoegen, U Bovensiepen, N Esser, WG Schmidt, M Dähne, S Wippermann, F. Bechstedt, M Bode, R Claessen, R Ernstorfer, C Hogan, M Ligges, A. Pucci, J Schäfer, E Speiser, M Wolf, J Wollschläger
    «Atomic wires on substrates: Physics between one and two dimensions»
    Surf. Sci. Rep. 79, 100629 (2024).

  19. M Groll, J Bürger, I Caltzidis, KD Jöns, WG Schmidt, U Gerstmann, JKN Lindner
    «DFT-Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging»
    Small 2311635 (2024).

  20. T Hannappel, S Shekarabi, W Jaegermann, E Runge, JP Hofmann, R van de Krol, MM May, A Paszuk, F Hess, A Bergmann, A Bund, C Cierpka, C Dreßler, F Dionigi, D Friedrich, M Favaro, S Krischok, M Kurniawan, K Lüdge, Y Lei, BR Cuenya, P Schaaf, R Schmidt-Grund, WG Schmidt, P Strasser, E Unger, MF Vasquez Montoya, D Wang, H Zhang
    «Integration of Multijunction Absorbers and Catalysts for Efficient Solar-Driven Artificial Leaf Structures: A Physical and Materials Science Perspective»
    Solar RRL 2301047 (2024).

  21. J Diederich, J Velasquez Rojas, MA Zare Pour, IA Ruiz Alvarado, A Paszuk, R Sciotto, C Höhn, K Schwarzburg, D Ostheimer, R Eichberger, WG Schmidt, T Hannappel, R van de Krol, D Friedrich
    «Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study»
    J. Am. Chem. Soc. 146, 8949 (2024).

  22. M Krenz, U Gerstmann, WG Schmidt
    «Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface»
    Phys. Rev. Lett. 132, 076201 (2024).

  23. KL Franzke, WG Schmidt, U Gerstmann
    «Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures»
    J. Phys.: Conf. Series 2701, 012094 (2024).

  24. R Sciotto, IA Ruiz Alvarado, WG Schmidt
    «Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties»
    Surfaces 7, 79 (2024).

  25. A Bocchini, Y Xie, WG Schmidt, U Gerstmann
    «Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles»
    Crystals 14, 5 (2024).

  26. FF Murzakhanov, MA Sadovnikova, GV Mamin, SS Nagalyuk, HJ von Bardeleben WG Schmidt, T Biktagirov, U Gerstmann, VA Soltamov
    «14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study»
    J. Appl. Phys. 134, 123906 (2023).

  27. S Neufeld, U Gerstmann, L Padberg, C Eigner, G Berth, C Silberhorn, LM Eng, WG Schmidt, M Ruesing
    «Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family»
    Crystals 13, 1423 (2023).

  28. M Rosenthal, T Biktagirov, WG Schmidt, R Wilhelm
    «Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts»
    Catal. Sci. Technol., 13, 4367 (2023).

  29. IA Ruiz Alvarado, MA Zare Pour, T Hannappel, WG Schmidt
    «Structural fingerprints in the reflectance anisotropy of AlInP(001)»
    Phys. Rev. B 108, 045410 (2023).

  30. SV Badalov, A Bocchini, R Wilhelm, AL Kozub, U Gerstmann, WG Schmidt
    «Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT»
    Mater. Res. Express 10, 075501 (2023).

  31. A Meier, SV Badalov, T Biktagirov, WG Schmidt, R Wilhelm
    «Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation»
    Chemistry - A European Journal, e202203541 (2023).

  32. AL Kozub, U Gerstmann, WG Schmidt
    «Third-Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons»
    Phys. Status Solidi B 260, 2200453 (2023).

  33. L Meier, WG Schmidt
    «Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties»
    J. Phys. Chem. C 127, 1973 (2023).

  34. LJ Glahn, IA Ruiz Alvarado, S Neufeld, MA Zare Pour, A Paszuk, D Ostheimer, S Shekarabi, O Romanyuk, DC Moritz, JP Hofmann, W Jaegermann, T Hannappel, WG Schmidt
    «Clean and Hydrogen-Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties»
    Phys. Status Solidi B 259, 2100462 (2022).

  35. F Schmidt, A Kozub, U Gerstmann, WG Schmidt, A Schindlmayr
    «A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate»
    Crystals 12, 1586 (2022).

  36. A Bocchini, U Gerstmann, T Bartley, HG Steinrück, G Henkel, WG Schmidt
    «Electrochemical performance of KTiOAsO4 (KTA) in potassium-ion batteries from density-functional theory»
    Phys. Rev. Materials 6, 105401 (2022).

  37. DC Moritz, IA Ruiz Alvarado, MA Zare Pour, A Paszuk, T Frieß, E Runge, JP Hofmann, T Hannappel, WG Schmidt, W Jaegermann
    «P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water»
    ACS Appl. Mater. Interfaces 14, 47255 (2022).

  38. L Padberg, V Quirin, A Boccini, M Santandrea, U Gerstmann, WG Schmidt, C Silberhorn, C Eigner
    «DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking»
    Crystals 12, 1359 (2022).

  39. IA Ruiz Alvarado, WG Schmidt
    «Water/InP(001) from Density Functional Theory»
    ACS Omega 7, 19355 (2022).

  40. M Krenz, U Gerstmann, WG Schmidt
    «Bound polaron formation in lithium niobate from ab initio molecular dynamics»
    Appl. Phys. A 128, 480 (2022).

  41. A Bocchini, U Gerstmann, WG Schmidt
    «Oxygen vacancies in KTiOPO4: Optical absorption from hybrid DFT»
    Phys. Rev. B 105, 205118 (2022).

  42. FF Murzakhanov, GV Mamin, SB Orlinskii, U Gerstmann, WG Schmidt, T Biktagirov, I Aharonovich, A Gottscholl, A Sperlich, V Dyakonov, VA Soltamov
    «Electron-Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V-B Spin States in hBN»
    Nano Lett. 22, 2718 (2022).

  43. M Karmo, IA Ruiz Alvarado, WG Schmidt, E Runge
    «Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen»
    ACS Omega 7, 5064 (2022).

  44. L Meier, WG Schmidt
    «GaInP/AlInP(001) Interfaces from Density Functional Theory»
    Phys. Status Solidi B 259, 2100462 (2022).

  45. M Jain, U Gerstmann, WG Schmidt, H Aldahhak
    «Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111)»
    J. Comput. Chem. 43, 413 (2022).

  46. S Neufeld, Arno Schindlmayr, WG Schmidt
    «Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4»
    J. Phys. Mater. 5, 015002 (2022).

  47. HJ von Bardeleben, JL Cantin, U Gerstmann, WG Schmidt, T Biktagirov
    «Spin Polarization, Electron-Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC»
    Nano Lett. 21, 8119 (2021).

  48. AL Kozub, A Schindlmayr, U Gerstmann, WG Schmidt
    «Polaronic enhancement of second-harmonic generation in lithium niobate»
    Phys. Rev. B 104, 174110 (2021).

  49. M Franz, S Chandola, M Koy, R Zielinski, H Aldahhak, M Das, M Freitag, U Gerstmann, D Liebig, AK Hoffmann, M Rosin, WG Schmidt, C Hogan, F Glorius, N Esser, M Dähne
    «Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon»
    Nature Chemistry, 13, 828 (2021).

  50. S Neufeld, A Bocchini, WG Schmidt
    «Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory»
    Phys. Rev. Materials 5, 064407 (2021).

  51. F Schmidt, AL Kozub, U Gerstmann, WG Schmidt, A Schindlmayr
    «Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response»
    Crystals 11, 542 (2021).

  52. J Plaickner, E Speiser, C Braun, WG Schmidt, N Esser, S Sanna
    «Surface localized phonon modes at the Si(553)-Au nanowire system»
    Phys. Rev. B 103, 115441 (2021).

  53. IA Ruiz Alvarado, M Karmo, E Runge, WG Schmidt
    «InP and AlInP(001)(2x4) Surface Oxidation from Density Functional Theory»
    ACS Omega 6, 6297 (2021).

  54. H Aldahhak, C Hogan, S Lindner, S Appelfeller, H Eisele, WG Schmidt, M Dähne, U Gerstmann, Martin Franz
    «Electronic structure of the Si(111)√3x√3R30o-B surface from theory and photoemission spectroscopy»
    Phys. Rev. B 103, 035303 (2021).

  55. L Meier, C Braun, T Hannappel, WG Schmidt
    «Band alignment at GaxIn1-xP/AlyIn1-yP Alloy Interfaces from Hybrid Density Functional Theory Calculations»
    Phys. Status Solidi B 258, 2000463 (2021).

  56. A Bocchini, C Eigner, C Silberhorn, WG Schmidt, U Gerstmann
    «Understanding gray track formation in KTP: Ti3+ centers studied from first principles»
    Phys. Rev. Materials 4, 124402 (2020).

  57. M Rosenthal, JKN Lindner, U Gerstmann, A Meier, WG Schmidt, R Wilhelm
    «A photoredox catalysed Heck reaction via hole transfer from a Ru(II)-bis(terpyridine) complex to graphene oxide»
    RSC Adv. 10, 42930 (2020).

  58. F Schmidt, AL Kozub, T Biktagirov, C Eigner, C Silberhorn, A Schindlmayr, WG Schmidt, U Gerstmann
    «Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations»
    Phys. Rev. Research 2, 043002 (2020).

  59. M Krenz, U Gerstmann, WG Schmidt
    «Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory»
    ACS Omega 5, 24057 (2020).

  60. J Niederhausen, RW MacQueen, K Lips, H Aldahhak, WG Schmidt, U Gerstmann
    «Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon»
    Langmuir 36, 9099 (2020).

  61. SV Badalov, R Wilhelm, WG Schmidt
    «Photocatalytic properties of graphene-supported titania clusters from density-functional theory»
    J. Comput. Chem. 41, 1921 (2020).

  62. M Navickas, L Giriunas, V Kalendra, T Biktagirov, U Gerstmann, WG Schmidt, M Maczka, A Pöppl, J Banysa and M Simenas
    «Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework»
    Phys. Chem. Chem. Phys. 22, 8513 (2020).

  63. T Biktagirov, WG Schmidt, U Gerstmann
    «Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits»
    Phys. Rev. Research 2, 022024(R) (2020).

  64. C Braun, S Neufeld, U Gerstmann, S Sanna, J Plaickner, E Speiser, N Esser, WG Schmidt
    «Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces»
    Phys. Rev. Lett. 124, 146802 (2020).

  65. E Speiser, N Esser, B Halbig, J Geurts, WG Schmidt, S Sanna
    «Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures»
    Surf. Sci. Rep. 75, 100480 (2020).

  66. H Aldahhak, P Powroznik, P Pander, W Jakubik, FB Dias, WG Schmidt, U Gerstmann, M Krzywiecki
    «Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures»
    J. Phys. Chem. C 124, 6090 (2020).

  67. S Neufeld, A Bocchini, U Gerstmann, A Schindlmayr, WG Schmidt
    «Potassium titanyl phosphate (KTP) quasiparticle energies and optical response»
    J. Phys.: Mater. 2, 045003 (2019).

  68. A Bocchini, S Neufeld, U Gerstmann, WG Schmidt
    «Oxygen and potassium vacancies in KTP calculated from first principles»
    J. Phys.: Condens. Matter 31, 385401 (2019).

  69. F Schmidt, A Riefer, WG Schmidt, A Schindlmayr, M Imlau, F Dobener, N Mengel, S Chatterjee, S Sanna
    «Quasiparticle and excitonic effects in the optical response of KNbO3»
    Phys. Rev. Materials 3, 054401 (2019).

  70. CW Nicholson, M Puppin, A Lücke, U Gerstmann, M Krenz, WG Schmidt, L Rettig, R. Ernstorfer, M Wolf
    «Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy»
    Phys. Rev. B 99, 155107 (2019).

  71. C Dues, WG Schmidt, S Sanna
    «Water Splitting Reaction at Polar Lithium Niobate Surfaces»
    ACS Omega 4, 3850 (2019).

  72. N Esser, WG Schmidt
    «Electric Field Induced Raman Scattering at the Sb-InP(110) Interface: The Surface Dipole Contribution»
    Phys. Status Solidi B 256, 1800314 (2019).

  73. P Müller, K Karhan, M Krack, U Gerstmann, WG Schmidt, M Bauer, TD Kühne
    «Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes»
    J. Comput. Chem. 40, 712 (2019).

  74. CW Nicholson, A Lücke, WG Schmidt, M Puppin, L Rettig, R Ernstorfer, M Wolf
    «Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition»
    Science 362, 821 (2018).

  75. T Biktagirov, WG Schmidt, U Gerstmann, B Yavkin, S Orlinskii, P Baranov, V Dyakonov, V Soltamov
    «Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC»
    Phys. Rev. B 98, 195204 (2018).

  76. C Braun, U Gerstmann, WG Schmidt
    «Spin pairing versus spin chains at Si(553)-Au surfaces»
    Phys. Rev. B 98, 121402(R) (2018).

  77. M Paszkiewicz, T Biktagirov, H Aldahhak, F Allegretti, E Rauls, W Schöfberger, WG Schmidt, JV Barth, U Gerstmann, F Klappenberger
    «Unraveling the Oxidation and Spin State of Mn-Corrole through X-ray Spectroscopy and Quantum Chemical Analysis»
    J. Phys. Chem. Lett. 9, 6412 (2018).

  78. M Rüsing, S Neufeld, J Brockmeier, C Eigner, P Mackwitz, K Spychala, C Silberhorn, WG Schmidt, G Berth, A Zrenner, S Sanna
    «Imaging of 180o ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism»
    Phys. Rev. Materials 2, 103801 (2018).

  79. C Schmidt, J Bühler, A-C Heinrich, J Allerbeck, R Podzimski, D Berghoff, T Meier, WG Schmidt, C Reichl, W Wegscheider, D Brida, A Leitenstorfer
    «Signatures of transient Wannier-Stark localization in bulk gallium arsenide»
    Nature Communications 9, 2890 (2018).

  80. Z Mamiyev, T Lichtenstein, C Tegenkamp, C Braun, WG Schmidt, S Sanna, H Pfnür
    «Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation»
    Phys. Rev. Materials 2, 066002 (2018).

  81. H Aldahhak, M Paszkiewicz, E Rauls, F Allegretti, S. Tebi, AC Papageorgiou, Y-Q Zhang, L Zhang, T Lin, T Paintner, R Koch, WG Schmidt, JV Barth, W Schöfberger, S Müllegger, F Klappenberger, and U Gerstmann
    «Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)»
    Chem. Eur. J. 24, 6787 (2018).

  82. T Lichtenstein, Z Mamiyev, C Braun, S Sanna, WG Schmidt, C Tegenkamp, H Pfnür
    «Probing quasi-one-dimensional band structures by plasmon spectroscopy»
    Phys. Rev. B 97, 165421 (2018).

  83. T Biktagirov, WG Schmidt, U Gerstmann
    «Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy»
    Phys. Rev. B 97, 115135 (2018).

  84. M Naumova, D Khakhulin, M Rebarz, M Rohrmüller, B Dicke, M Biednov, A Britz, S Espinoza, B Grimm-Lebsanft, Miroslav Kloz, N Kretzschmar, A Neuba, J Ortmeyer, R Schoch, J Andreasson, M Bauer, C Bressler, WG Schmidt, G Henkel, M Rübhausen
    «Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(I)-disulfide complex»
    Phys. Chem. Chem. Phys. 20, 6274 (2018).

  85. M Friedrich, WG Schmidt, A Schindlmayr, S Sanna
    «Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]»
    Phys. Rev. Materials 2, 019902(E) (2018).

  86. B Halbig, M Liebhaber, U Bass, J Geurts, E Speiser, J Räthel, S Chandola, N Esser, M Krenz, S Neufeld, WG Schmidt, S Sanna
    «Vibrational properties of the Au-(√3x√3)/Si(111) surface reconstruction»
    Phys. Rev. B 97, 035412 (2018).

  87. DD Konieczna, H Biller, M Witte, WG Schmidt, A Neuba, R Wilhelm
    «New pyridinium based ionic dyes for the hydrogen evolution reaction»
    Tetrahedron 74, 142 (2018).

  88. K Seino, S Sanna, WG Schmidt
    «Temperature stabilizes rough Au/Ge(001) surface reconstructions»
    Surf. Sci. 667, 101 (2018).

  89. A Riefer, WG Schmidt
    «Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides»
    Phys. Rev. B 96, 235206 (2017).

  90. C Braun, C Hogan, S Chandola, N Esser, S Sanna, WG Schmidt
    «Si(775)-Au atomic chains: Geometry, optical properties, and spin order»
    Phys. Rev. Materials 1, 055002 (2017).

  91. M Friedrich, WG Schmidt, A Schindlmayr, S Sanna
    «Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory»
    Phys. Rev. Materials 1, 054406 (2017).

  92. M Friedrich, WG Schmidt, A Schindlmayr, S Sanna
    «Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory»
    Phys. Rev. Materials 1, 034401 (2017).

  93. A Lücke, U Gerstmann, TD Kühne, WG Schmidt
    «Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8x2)-(4x1) Phase Transition»
    J. Comput. Chem. 38, 2276 (2017).

  94. S Sanna, WG Schmidt
    «LiNbO3 surfaces from a microscopic perspective»
    J. Phys.: Condens. Matter 29, 413003 (2017).

  95. T Frigge, B Hafke, T Witte, B Krenzer, C Streubühr, A Samad Syed, V Miksic Trontl, I Avigo, P Zhou, M Ligges, D von der Linde, U Bovensiepen, M Horn-von Hoegen, S Wippermann, A Lücke, S Sanna, U Gerstmann, WG Schmidt
    «Optically excited structural transition in atomic wires on surfaces at the quantum limit»
    Nature 544, 207 (2017).

  96. D Nozaki, WG Schmidt
    «Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems»
    J. Comput. Chem. 38, 1685 (2017).

  97. M Landmann, E Rauls, WG Schmidt
    «Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I-type-II transition of natural band offsets in nonpolar zinc-blende AlxGa1-xN/AlyGa1-yN composites»
    Phys. Rev. B 95, 155310 (2017).

  98. M Witte, M Rohrmüller, U Gerstmann, G Henkel, WG Schmidt, S Herres-Pawlis
    «[Cu6(NGuaS)6]2+ and its Oxidized and Reduced Derivatives: Confining Electrons on a Torus»
    J. Comput. Chem. 38, 1752 (2017).

  99. A Riefer, N Weber, J Mund, DR Yakovlev, M Bayer, A Schindlmayr, C Meier, WG Schmidt
    «Zn-VI quasiparticle gaps and optical spectra from many-body calculations»
    J. Phys.: Condens. Matter 29, 215702 (2017).

  100. S Tebi, M Paszkiewicz, H Aldahhak, F Allegretti, S Gonglach, M Haas, M Waser, PS Deimel, P Casado Aguilar, Y-Q Zhang, AC Papageorgiou, DA Duncan, JV Barth, WG Schmidt, R Koch, U Gerstmann, E Rauls, F Klappenberger, W Schöfberger, S Müllegger,
    «On-Surface Site-Selective Cyclization of Corrole Radicals»
    ACS Nano 11, 3383 (2017).

  101. H Aldahhak, M Paszkiewicz, F Allegretti, DA Duncan, S Tebi, PS Deimel, P Casado Aguilar, Y-Q Zhang, AC Papageorgiou, R Koch, JV Barth, WG Schmidt, S Müllegger, W Schöfberger, F Klappenberger, E Rauls, U Gerstmann
    «X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization»
    J. Phys. Chem. C 121, 2192 (2017).

  102. M Rohrmüller, WG Schmidt, U Gerstmann
    «Electron paramagnetic resonance calculations for hydrogenated Si surfaces»
    Phys. Rev. B 95, 125310 (2017).

  103. F Edler, I Miccoli, JP Stöckmann, H Pfnür, C Braun, S Neufeld, S Sanna, WG Schmidt, C Tegenkamp
    «Tuning the conductivity along atomic chains by selective chemisorption»
    Phys. Rev. B 95, 125409 (2017).

  104. D Nozaki, A Lücke, WG Schmidt
    «Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing»
    J. Phys. Chem. Lett. 8, 727 (2017).

  105. F Schmidt, M Landmann, E Rauls, N Argiolas, S Sanna, WG Schmidt, A Schindlmayr
    «Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory»
    Adv. Mater. Sci. Eng. 2017, 3981317 (2017).

  106. M Liebhaber, B Halbig, U Bass, J Geurts, S Neufeld, S Sanna, WG Schmidt, E Speiser, J Räthel, S Chandola, N Esser
    «Vibration eigenmodes of the Au-(5x2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations»
    Phys. Rev. B 94, 235304 (2016).

  107. A Paulheim, C Marquardt, M Sokolowski, M Hochheim, T Bredow, H Aldahhak, E Rauls, WG Schmidt
    «Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces»
    Phys. Chem. Chem. Phys.,18, 32891 (2016).

  108. F Timmer, R Oelke, C. Dues, S Sanna, WG Schmidt, M Franz, S Appelfeller, M Dähne, J Wollschläger
    «Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)»
    Phys. Rev. B 94, 205431 (2016).

  109. NJ Vollmers, P Müller, A Hoffmann, S Herres-Pawlis, M Rohrmüller, WG Schmidt, U Gerstmann, M Bauer
    «Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State»
    Inorg. Chem. 55, 11694 (2016).

  110. M Witte, B Grimm-Lebsanft, A Goos, S Binder, M Rübhausen, M Bernard, A Neuba, S Gorelsky, U Gerstmann, G Henkel, WG Schmidt, S Herres-Pawlis
    «Optical Response of the Cu2S2 Diamond Core in Cu2II(NGuaS)2Cl2»
    J. Comput. Chem. 37, 2181 (2016).

  111. E Speiser, N Esser, S Wippermann, WG Schmidt
    «Surface vibrational Raman modes of In:Si(111)(4x1) and (8x2) nanowires»
    Phys. Rev. B 94, 075417 (2016).

  112. A Lücke, F Ortmann, M Panhans, S Sanna, E Rauls, U Gerstmann, WG Schmidt
    «Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles»
    J. Phys. Chem. B 120, 5572 (2016).

  113. A Paulheim, C Marquardt, H Aldahhak, E Rauls, WG Schmidt, M Sokolowski
    «Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces»
    J. Phys. Chem. C 120, 11926 (2016).

  114. E Jeckelmann, S Sanna, WG Schmidt, E Speiser, N Esser
    «Grand canonical Peierls transition in In/Si(111)»
    Phys. Rev. B 93, 241407(R) (2016).

  115. M Rüsing, S Sanna, S Neufeld, G Berth, WG Schmidt, A Zrenner, H Yu, Y. Wang, H Zhang
    «Vibrational properties of LiNb1-xTaxO3 mixed crystals»
    Phys. Rev. B 93, 184305 (2016).

  116. S Sanna, C Dues, WG Schmidt, F Timmer, J Wollschläger, M Franz, S Appelfeller, M Dähne
    «Rare-earth silicide thin films on the Si(111) surface»
    Phys. Rev. B 93, 195407 (2016).

  117. M Friedrich, A Schindlmayr, WG Schmidt, S Sanna
    «LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles»
    Phys. Status Solidi B 253, 683 (2016).

  118. M Witte, U Gerstmann, A Neuba, G Henkel, WG Schmidt
    «Density Functional Theory of the CuA-Like Cu2S2 Diamond Core in Cu2II(NGuaS)2Cl2»
    J. Comput. Chem. 37, 1005 (2016).

  119. I Miccoli, F Edler, H Pfnür, S Appelfeller, M Dähne, K Holtgrewe, S Sanna, WG Schmidt, C Tegenkamp
    «Atomic size effects studied by transport in single silicide nanowires»
    Phys. Rev. B 93, 125412 (2016).

  120. A Riefer, M Friedrich, S Sanna, U Gerstmann, A Schindlmayr, WG Schmidt
    «LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects»
    Phys. Rev. B 93, 075205 (2016).

  121. HW Yeom, DM Oh, S Wippermann, WG Schmidt
    «Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array»
    ACS Nano 10, 810 (2016).

  122. W Schöfberger, F Faschinger, S Chattopadhyay, S Bhakta, B Mondal, JAAW Elemans, S Müllegger, S Tebi, R Koch, F Klappenberger, M Paszkiewicz, JV Barth, E Rauls, H Aldahhak, WG Schmidt, A Dey
    «A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water»
    Angew. Chem. 128, 2396 (2016); Angew. Chem. Int. Ed. 55, 2350 (2016).

  123. S Tebi, H Aldahhak, G Serrano, W Schöfberger, E Rauls, WG Schmidt, R Koch, S Müllegger
    «Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)»
    Nanotechnology 27, 025704 (2016).

  124. S Müllegger, E Rauls, U Gerstmann, S Tebi, G Serrano, S Wiespointner-Baumgarthuber, WG Schmidt, R Koch
    «Mechanism for nuclear and electron spin excitation by radio frequency current»
    Phys. Rev. B 92, 220418(R) (2015).

  125. M Friedrich, A Riefer, S Sanna, WG Schmidt, A Schindlmayr
    «Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory»
    J. Phys.: Condens. Matter 27, 385402 (2015).

  126. H Aldahhak, WG Schmidt, E Rauls
    «Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces»
    Surf. Sci. 641, 278 (2015).

  127. H Aldahhak, E Rauls, WG Schmidt
    «Diindenoperylene adsorption on Cu(111) studied with density-functional theory»
    Surf. Sci. 641, 260 (2015).

  128. F Edler, I Miccoli, S Demuth, H Pfnür, S Wippermann, A Lücke, WG Schmidt, S Tegenkamp
    «Interwire coupling for In(4x1)/Si(111) probed by surface transport»
    Phys. Rev. B 92, 085426 (2015).

  129. A Baghbanpourasl, WG Schmidt, M Denk, C Cobet, M Hohage, P Zeppenfeld, K Hingerl
    «Water adsorbate influence on the Cu(110) surface optical response»
    Surf. Sci. 641, 231 (2015).

  130. M Rohrmüller, A Hoffmann, C Thierfelder, S Herres-Pawlis, WG Schmidt
    «The Cu2O2 Torture Track for a Real-Life System: [Cu2(btmgp)2O2]2+ Oxo and Peroxo Species in Density Functional Calculations»
    J. Comput. Chem. 36, 1672 (2015).

  131. P Thissen, E Fuchs, K Roodenko, T Peixoto, B Batchelor, D Smith, WG Schmidt, Y Chabal
    «Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol»
    J. Phys. Chem. C 119, 16947 (2015).

  132. S Sanna, S Neufeld, M Rüsing, G Berth, A Zrenner, WG Schmidt
    «Raman scattering efficiency in LiTaO3 and LiNbO3 crystals»
    Phys. Rev. B 91, 224302 (2015).

  133. A Lücke, WG Schmidt, E Rauls, F Ortmann, U Gerstmann
    «Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT»
    J. Phys. Chem. B 119, 6481 (2015).

  134. C Klein, NJ Vollmers, U Gerstmann, P Zahl, D Lükermann, G Jnawali, H Pfnür, C Tegenkamp, P Sutter, WG Schmidt, M Horn-von Hoegen
    «Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films»
    Phys. Rev. B 91, 195441 (2015).

  135. Y Li, WG Schmidt, S Sanna
    «Defect complexes in congruent LiNbO3 and their optical signatures»
    Phys. Rev. B 91, 174106 (2015).

  136. C Braun, S Sanna, WG Schmidt
    «Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces»
    J. Phys. Chem. C 119, 9342 (2015).

  137. A Neuba, M Rohrmüller, R Hölscher, WG Schmidt, G Henkel
    «A panel of peralkylated sulfur-guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry»
    Inorg. Chim. Acta 430, 225 (2015).

  138. S Sanna, C Dues, WG Schmidt
    «Modeling atomic force microscopy at LiNbO3 surfaces from first-principles»
    Comp. Mat. Sci. 103, 145 (2015).

  139. H Aldahhak, S Matencio, E Barrena, C Ocal, WG Schmidt, E Rauls
    «Structure formation in diindenoperylene thin films on copper(111)»
    Phys. Chem. Chem. Phys. 17, 8776 (2015).

  140. A Sanson, A Zaltron, N Argiolas, C Sada, M Bazzan, WG Schmidt, S Sanna
    «Polaronic deformation at the Fe2+/3+ impurity site in Fe:LiNbO3 crystals»
    Phys. Rev. B 91, 094109 (2015).

  141. M Landmann, E Rauls, WG Schmidt, MD Neumann, E Speiser, N Esser
    «GaN m-plane: Atomic structure, surface bands, and optical response»
    Phys. Rev. B 91, 035302 (2015).

  142. Q Guo, A Paulheim, M Sokolowski, H Aldahhak, E Rauls, WG Schmidt
    «Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface»
    J. Phys. Chem. C 118, 29911 (2014).

  143. DM Oh, S Wippermann, WG Schmidt, HW Yeom
    «Oxygen adsorbates on the Si(111)4x1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations»
    Phys. Rev. B 90, 155432 (2014).

  144. A Hoffmann, M Rohrmüller, A Jesser, I dos Santos Vieira, WG Schmidt, S Herres-Pawlis
    «Geometrical and Optical Benchmarking of Copper (II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II)»
    J. Comput. Chem. 35, 2146 (2014).

  145. Y Li, S Sanna, WG Schmidt
    «Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model»
    J. Chem. Phys. 140, 234113 (2014).

  146. M Landmann, T Köhler, E Rauls, T Frauenheim, WG Schmidt
    «The atomic structure of ternary amorphous TixSi1-xO2 hybrid oxides»
    J. Phys.: Condens. Matter 26, 253201 (2014).

  147. R Hölscher, WG Schmidt, S Sanna
    «Modeling LiNbO3 Surfaces at Ambient Conditions»
    J. Phys. Chem. C 118, 10213 (2014).

  148. S Sanna, WG Schmidt, P Thissen
    «Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca-OH and Si-OH on Wollastonite(001)»
    J. Phys. Chem. C 118, 8007 (2014).

  149. U Gerstmann, NJ Vollmers, A Lücke, M Babilon, WG Schmidt
    «Rashba splitting and relativistic energy shifts in In/Si(111) nanowires»
    Phys. Rev. B 89, 165431 (2014).

  150. Y Li, WG Schmidt, S Sanna
    «Intrinsic LiNbO3 point defects from hybrid density functional calculations»
    Phys. Rev. B 89, 094111 (2014).

  151. S Sanna, R Hölscher, WG Schmidt
    «Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge»
    Appl. Surf. Sci. 301, 70 (2014).

  152. S Sanna, WG Schmidt, S Rode, S Klassen, A Kühnle
    «Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory»
    Phys. Rev. B 89, 075403 (2014).

  153. A Jesser, M Rohrmüller, WG Schmidt, S Herres-Pawlis
    «Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory»
    J. Comput. Chem. 35, 1 (2014).

  154. T Frigge, S Wall, B Krenzer, S Wippermann, S Sanna, F Klasing, A Hanisch-Blicharski, M Kammler, WG Schmidt, M Horn-von Hoegen
    «Frigge et al. Reply»
    Phys. Rev. Lett. 111, 149602 (2013).

  155. A Riefer, S Sanna, WG Schmidt
    «LiNb1-xTaxO3 Electronic Structure and Optical Response from First-Principles Calculations»
    Ferroelectrics 447, 78 (2013).

  156. S Sanna, A Riefer, S Neufeld, WG Schmidt, G Berth, M Rüsing, A Widhalm, A Zrenner
    «Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals»
    Ferroelectrics 447, 63 (2013).

  157. S Sanna, S Rode, R Hölscher, S Klassen, C Marutschke, K Kobayashi, H Yamada, WG Schmidt, A Kühnle
    «Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces»
    Phys. Rev. B 88, 115422 (2013).

  158. H Aldahhak, WG Schmidt, E Rauls
    «Adsorption of PTCDA on NaCl(100) and KCl(100)»
    Surf. Sci. 617, 242 (2013).

  159. RC Longo, K Cho, WG Schmidt, YJ Chabal, P Thissen
    «Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations»
    Adv. Funct. Mater. 23, 3471 (2013).

  160. M Landmann, E Rauls, WG Schmidt, M Röppischer, C Cobet, N Esser, T Schupp, DJ As, M Feneberg, R Goldhahn
    «Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1-xN»
    Phys. Rev. B 87, 195210 (2013).

  161. A Riefer, S Sanna, A Schindlmayr, WG Schmidt
    «Optical response of stoichiometric and congruent lithium niobate from first-principles calculations»
    Phys. Rev. B 87, 195208 (2013).

  162. J Eberhard, I Stoll, R Brockhinke, B Neumann, H-G Stammler, A Riefer, E Rauls, WG Schmidt, J Mattay
    «Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(I) coordination polymers: progress report and overview»
    CrystEngComm 15, 4225 (2013).

  163. M Rohrmüller, S Herres-Pawlis, M Witte, WG Schmidt
    «Bis-μ-Oxo and μ-η²:η²-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory»
    J. Comput. Chem. 34, 1035 (2013).

  164. BM George, J Behrends, A Schnegg, TF Schulze, M Fehr, L Korte, B Rech, K Lips, M Rohrmüller, E Rauls, WG Schmidt, U Gerstmann
    «Atomic Structure of Interface States in Silicon Heterojunction Solar Cells»
    Phys. Rev. Lett. 110, 136803 (2013).

  165. A Baghbanpourasl, K Hingerl, S Wippermann, WG Schmidt
    «Copper(110) surface in thermodynamic equilibrium with water vapor studied from first principles»
    Surf. Sci. 612, 82 (2013).

  166. HJ von Bardeleben, JL Cantin, U Gerstmann, A Scholle, S Greulich-Weber, E Rauls, M Landmann, WG Schmidt, A Gentils, J Botsoa, M F Barthe
    «Identification of the Nitrogen Split Interstitial (N-N)N in GaN»
    Phys. Rev. Lett. 109, 206402 (2012).

  167. C Schmidt, T Breuer, S Wippermann, WG Schmidt, G Witte
    «Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals»
    J. Phys. Chem. C 116, 24098 (2012).

  168. S Sanna, R Hölscher, WG Schmidt
    «Polarization-dependent water adsorption on the LiNbO3(0001) surface»
    Phys. Rev. B 86, 205407 (2012).

  169. S Wall, B Krenzer, S Wippermann, S Sanna, F Klasing, A Hanisch-Blicharski, M Kammler, WG Schmidt, M Horn-von Hoegen
    «Atomistic Picture of Charge Density Wave Formation at Surfaces»
    Phys. Rev. Lett. 109, 186101 (2012).

  170. S Sanna, WG Schmidt
    «Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics»
    IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, 1925 (2012).

  171. A Riefer, S Sanna, A V Gavrilenko, WG Schmidt
    «Linear and Nonlinear Optical Response of LiNbO3 Calculated From First Principles»
    IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, 1929 (2012).

  172. A Riefer, S Sanna, WG Schmidt
    «Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces»
    Phys. Rev. B 86, 125410 (2012).

  173. S Rode, R Hölscher, S Sanna, S Klassen, K Kobayashi, H Yamada, WG Schmidt, A Kühnle
    «Atomic-resolution imaging of the polar (000‾1) surface of LiNbO3 in aqueous solution by frequency modulation atomic force microscopy»
    Phys. Rev. B 86, 075468 (2012).

  174. M Landmann, T Köhler, S Köppen, E Rauls, T Frauenheim, WG Schmidt
    «Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2»
    Phys. Rev. B 86, 064201 (2012).

  175. P Thissen, T Peixoto, RC Longo, W Peng, WG Schmidt, K Cho, YJ Chabal
    «Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces»
    J. Am. Chem. Soc. 134, 8869 (2012).

  176. E Rauls, WG Schmidt, T Pertram, K Wandelt
    «Interplay between metal-free phthalocyanine molecules and Au(110) substrates»
    Surf. Sci. 606, 1120 (2012).

  177. M Landmann, E Rauls, WG Schmidt
    «The electronic structure and optical response of rutile, anatase and brookite TiO2»
    J. Phys.: Condens. Matter 24, 195503 (2012).

  178. A Riefer, E Rauls, WG Schmidt, J Eberhard, I Stoll, J Mattay
    «2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response»
    Phys. Rev. B 85, 165202 (2012).

  179. P Thissen, V Thissen, S Wippermann, YJ Chabal, G Grundmeier, WG Schmidt
    «pH-dependent structure and energetics of H2O/MgO(100)»
    Surf. Sci. 606, 902 (2012).

  180. WG Schmidt, S Wippermann, S Sanna, M Babilon, NJ Vollmers, U Gerstmann
    «In-Si(111)(4x1)/(8x2) nanowires: Electron transport, entropy, and metal-insulator transition»
    Phys. Status Solidi B 249, 343 (2012).

  181. F Zirkelbach, B Stritzker, K Nordlund, WG Schmidt, E Rauls, and JKN Lindner
    «First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon»
    Phys. Status Solidi C 9, 1968 (2012).

  182. R Hölscher, S Sanna, WG Schmidt
    «Adsorption of OH and H at the LiNbO3(0001) surface»
    Phys. Status Solidi C 9, 1361 (2012).

  183. G Berth, W Hahn, V Wiedemeier, A Zrenner, S Sanna, WG Schmidt
    «Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy»
    Ferroelectrics 420, 44 (2011).

  184. S Sanna, G Berth, W Hahn, A Widhalm, A Zrenner, WG Schmidt
    «Localised Phonon Modes at LiNbO3 Surfaces»
    Ferroelectrics 419, 1 (2011).

  185. S Sanna, G Berth, W Hahn, A Widhalm, A Zrenner, WG Schmidt
    «Vibrational Properties of the LiNbO3 z-Surfaces»
    IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 58, 1751 (2011).

  186. WG Schmidt, M Babilon, C Thierfelder, S Sanna, S Wippermann
    «Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4x1)-(8x2) nanowire array»
    Phys. Rev. B 84, 115416 (2011).

  187. LS dos Santos, WG Schmidt, E Rauls
    «Group-VII point defects in ZnSe»
    Phys. Rev. B 84, 115201 (2011).

  188. F Zirkelbach, B Stritzker, K Nordlund, JKN Lindner, WG Schmidt, E Rauls
    «Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon»
    Phys. Rev. B 84, 064126 (2011).

  189. S Müllegger, W Schöfberger, M Rashidi, T Lengauer, F Klappenberger, K Diller, K Kara, JV Barth, E Rauls, WG Schmidt, R Koch
    «Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System»
    ACS Nano 5, 6480 (2011).

  190. F Hoehne, J Lu, AR Stegner, M Stutzmann, MS Brandt, M Rohrmüller, WG Schmidt, U Gerstmann
    «Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures»
    Phys. Rev. Lett. 106, 196101 (2011).

  191. A Konopka, S Greulich-Weber, V Dierolf, HX Jiang, U Gerstmann, E Rauls, S Sanna, WG Schmidt
    «Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors»
    Opt. Mater. 33, 1041 (2011).

  192. C Mietze, M Landmann, E Rauls,H Machhadani,S Sakr,M Tchernycheva, F H Julien, WG Schmidt, K Lischka, D J As
    «Band offsets in cubic GaN/AlN superlattices»
    Phys. Rev. B 83, 195301 (2011).

  193. PP Favero, AC Ferraz, WG Schmidt, R Miotto
    «Driving forces for the adsorption of cyclopentene on InP(001)»
    Surf. Sci. 605, 824 (2011).

  194. S Müllegger, M Rashidi, T Lengauer, E Rauls, WG Schmidt, G Knör, W Schöfberger, R Koch
    «Asymmetric saddling of single porphyrin molecules on Au(111)»
    Phys. Rev. B 83, 165416 (2011).

  195. C Thierfelder, M Witte, S Blankenburg, E Rauls, WG Schmidt
    «Methane adsorption on graphene from first principles including dispersion interaction»
    Surf. Sci. 605, 746 (2011).

  196. S Sanna, C Thierfelder, S Wippermann, TP Sinha, WG Schmidt
    «Barium titanate ground- and excited-state properties from first-principles calculations»
    Phys. Rev. B 83, 054112 (2011).

  197. S Blankenburg, E Rauls, WG Schmidt
    «Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization»
    J. Phys. Chem. Lett. 1, 3266 (2010).

  198. S Wippermann, WG Schmidt
    «Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array»
    Phys. Rev. Lett. 105, 126102 (2010).

  199. F Zirkelbach, B Stritzker, K Nordlund, JKN Lindner, WG Schmidt, E Rauls
    «Defects in carbon implanted silicon calculated by classical potentials and first-principles methods»
    Phys. Rev. B 82, 094110 (2010).

  200. AV Krivosheeva, S Sanna, WG Schmidt
    «First-principles investigation of CO adsorption on Pt/Ge(001)-(4x2)»
    Comp. Mat. Sci. 49, 895 (2010).

  201. E Rauls, J Wiebe, WG Schmidt
    «Understanding the cubic AlN growth plane from first principles»
    J. Cryst. Growth 312, 2892 (2010).

  202. E Speiser, S Chandola, K Hinrichs, M Gensch, C Cobet, S Wippermann, WG Schmidt, F Bechstedt, W Richter, K Fleischer, JF McGilp, N Esser
    «Metal-insulator transition in Si(111)-(4x1)/(8x2)-In studied by optical spectroscopy»
    Phys. Status Solidi B 247, 2033 (2010).

  203. C Thierfelder, WG Schmidt
    «First-principles study of water adsorption and a high-density interfacial ice structure on (1x1)-O/Rh(111)»
    Phys. Rev. B 82, 115402 (2010).

  204. S Sanna, WG Schmidt
    «Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory»
    Phys. Rev. B 81, 214116 (2010).

  205. S Sanna, WG Schmidt
    «GaN/LiNbO3 (0001) interface formation calculated from first-principles»
    Appl. Surf. Sci. 256, 5740 (2010).

  206. A Scholle, S Greulich-Weber, DJ As, Ch Mietze, NT Son, C Hemmingsson, B Monemar, E Janzen, U Gerstmann, S Sanna, E Rauls, WG Schmidt
    «Magnetic characterization of conductance electrons in GaN»
    phys. stat. sol. (b) 247, 1728 (2010).

  207. E Rauls, S Blankenburg, WG Schmidt
    «Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111)»
    Phys. Rev. B 81, 125401 (2010).

  208. A Scholle, S Greulich-Weber, E Rauls, WG Schmidt, U Gerstmann
    «Fine structure of triplet centers in room temperature irradiated 6H-SiC»
    Mater. Sci. Forum 645-648, 403 (2010).

  209. S Sanna, WG Schmidt
    «GaN growth on LiNbO3 (0001) - a first-principles simulation»
    Phys. Status Solidi C 7, 2272 (2010).

  210. S Blankenburg, WG Schmidt
    «Temperature dependent stability of self-assembled molecular rows»
    Phys. Status Solidi C 7, 415 (2010).

  211. C Thierfelder, S Sanna, A Schindlmayr, WG Schmidt
    «Do we know the band gap of lithium niobate?»
    Phys. Status Solidi C 7, 362 (2010).

  212. U Gerstmann, M Rohrmüller, F Mauri, WG Schmidt
    «Ab initio g-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces»
    Phys. Status Solidi C 7, 157 (2010).

  213. S Blankenburg, E Rauls, WG Schmidt
    «The physics of highly ordered molecular rows»
    Phys. Status Solidi C 7, 153 (2010).

  214. S Sanna, A V Gavrilenko, WG Schmidt
    «Ab initio investigation of the LiNbO3 (0001) surface»
    Phys. Status Solidi C 7, 145 (2010).

  215. S Wippermann, WG Schmidt, P Thissen, G Grundmeier
    «Dissociative and molecular adsorption of water on α-Al2O3(0001)»
    Phys. Status Solidi C 7, 137 (2010).

  216. S Wippermann, WG Schmidt, F Bechstedt, S Chandola, K Hinrichs, M Gensch, N Esser, K Fleischer, J. F. McGilp
    «Optical anisotropy of Si(111)- (4x1)/(8x2)-In nanowires calculated from first-principles»
    Phys. Status Solidi C 7, 133 (2010).

  217. DV Savchenko, A Pöppl, EN Kalabukhova, S Greulich-Weber, E Rauls, WG Schmidt, U Gerstmann
    «Spin-coupling in Heavily Nitrogen-doped 4H-SiC»
    Mater. Sci. Forum 615-617, 343 (2009).

  218. A Scholle, S Greulich-Weber, E Rauls, WG Schmidt, U Gerstmann
    «Vacancy clusters created via room temperature irradiation in 6H-SiC»
    Physica B 404, 4742 (2009).

  219. P Thissen, G Grundmeier, S Wippermann, WG Schmidt
    «Water adsorption on the α-Al2O3(0001) surface»
    Phys. Rev. B 80, 245403 (2009).

  220. C Bihler, U Gerstmann, M Hoeb, T Graf, M Gjukic, WG Schmidt, M Stutzmann, MS Brandt
    «Manganese-hydrogen complexes in Ga1-xMnxN»
    Phys. Rev. B 80, 205205 (2009).

  221. S Sanna, WG Schmidt, T Frauenheim, U Gerstmann
    «Rare-earth defect pairs in GaN: LDA+U calculations»
    Phys. Rev. B 80, 104120 (2009).

  222. R Passmann, P Favero, WG Schmidt, R Miotto, W Braun, W Richter, M Kneissl, N Esser, P Vogt
    «Adsorption structure of cyclopentene on InP(001)(2x4)»
    Phys. Rev. B 80, 125303 (2009).

  223. S Blankenburg, E Rauls, WG Schmidt
    «Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures»
    J. Phys. Chem. C 113, 12653 (2009).

  224. S Chandola, K Hinrichs, M Gensch, N Esser, S Wippermann, WG Schmidt, F Bechstedt, K Fleischer, JF McGilp
    «Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response»
    Phys. Rev. Lett. 102, 226805 (2009).

  225. M Landmann, E Rauls, WG Schmidt
    «Chainlike Au-O Structures on Au(110)-(1xr) Surfaces Calculated from First Principles»
    J. Phys. Chem. C 113, 5690 (2009).

  226. S Blankenburg, WG Schmidt
    «Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions»
    J. Phys.: Condens. Matter 21, 185001 (2009).

  227. S Wippermann, WG Schmidt
    «Optical anisotropy of the In/Si(111)(4x1)/(8x2) nanowire array»
    Surf. Sci. 603, 247 (2009).

  228. B Lange, R Posner, K Pohl, C Thierfelder, G Grundmeier, S Blankenburg, WG Schmidt
    «Water adsorption on hydrogenated Si(111) surfaces»
    Surf. Sci. 603, 60 (2009).

  229. M Landmann, E Rauls, WG Schmidt
    «First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen»
    Phys. Rev. B 79, 045412 (2009).

  230. S Wippermann, WG Schmidt
    «Water adsorption on clean Ni(111) and p(2x2)-Ni(111)-O surfaces calculated from first principles»
    Phys. Rev. B 78, 235439 (2008).

  231. S Blankenburg, WG Schmidt
    «Spatial modulation of molecular adsorption energies due to indirect interaction»
    Phys. Rev. B 78, 233411 (2008).

  232. E Rauls, WG Schmidt
    «Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110)»
    J. Phys. Chem. C 112, 11490 (2008).

  233. E Rauls, S J Dijkstra, WG Schmidt
    «Atomic structure and energetics of the c-GaN(001) surface»
    Phys. Rev. B 78, 113302 (2008).

  234. E Rauls, S Blankenburg, WG Schmidt
    «DFT calculations of adenine adsorption on coin metal (110) surfaces»
    Surf. Sci. 602, 2170 (2008).

  235. A Hermann, WG Schmidt, P Schwerdtfeger
    «Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects»
    Phys. Rev. Lett. 100, 207403 (2008).

  236. A Hermann, P Schwerdtfeger, WG Schmidt
    «Theoretical study of the localization of excess electrons at the surface of ice»
    J. Phys.: Condens. Matter 20, 225003 (2008).

  237. M Rakel, C Cobet, N Esser, F Fuchs, F Bechstedt, R Goldhahn, WG Schmidt, W Schaff
    «GaN and InN conduction-band states studied by ellipsometry»
    Phys. Rev. B 77, 115120 (2008).

  238. S Wippermann, N Koch, WG Schmidt
    «Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects»
    Phys. Rev. Lett. 100, 106802 (2008).

  239. B Lange, WG Schmidt
    «Ammonia adsorption on Cl/Si(001): First-principles calculations»
    Surf. Sci. 602, 1207 (2008).

  240. WG Schmidt, M Albrecht, S Wippermann, S Blankenburg, E Rauls, F Fuchs, C Rödl, J Furthmüller, A Hermann
    «LiNbO3 ground- and excited-state properties from first-principles calculations»
    Phys. Rev. B 77, 035106 (2008).

  241. C Thierfelder, WG Schmidt
    «Ethanol adsorbed on ice: A first-principles study»
    Phys. Rev. B 76, 195426 (2007).

  242. S Blankenburg, WG Schmidt
    «Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer»
    Phys. Rev. Lett. 99, 196107 (2007).

  243. S Blankenburg, WG Schmidt
    «Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110)»
    Nanotechnology 18, 424030 (2007).

  244. S Wippermann, WG Schmidt, A Calzolari, M Buongiorno Nardelli, AA Stekolnikov, K Seino, F Bechstedt
    «Quantum conductance of In nanowires on Si(111) from first principles calculations»
    Surf. Sci.601, 4045 (2007).

  245. J Bernholc, W Lu, SM Nakhmanson, PH Hahn, V Meunier, M Buongiorno Nardelli, WG Schmidt
    «Atomic scale design of nanostructures»
    Mol. Phys.105, 147 (2007).

  246. AA Stekolnikov, K Seino, F Bechstedt, S Wippermann, WG Schmidt, A Calzolari, M Buongiorno Nardelli
    «Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance»
    Phys. Rev. Lett. 98, 026105 (2007).

  247. T Letzig, F Willig, PH Hahn, WG Schmidt
    «Experimental and theoretical evidence for a hydrogen stabilized c(2x2) reconstruction of the P-rich InP(001) surface»
    Phys. Rev. B 74, 245307 (2006).

  248. M Preuss, F Bechstedt, WG Schmidt, J Sochos, B Schröter, W Richter
    «Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS»
    Phys. Rev. B 74, 235406 (2006).

  249. WG Schmidt, K Seino, M Preuss, A Hermann, F Ortmann, F Bechstedt
    «Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction»
    Appl. Phys. A 85, 387 (2006).

  250. S Blankenburg, WG Schmidt
    «Adsorption of phenylglycine on copper: Density functional calculations»
    Phys. Rev. B 74, 155419 (2006).

  251. M Preuss, R Miotto, F Bechstedt, T Rada, N V Richardson, WG Schmidt
    «Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS»
    Phys. Rev. B 74, 115402 (2006).

  252. C Thierfelder, A Hermann, P Schwerdtfeger, WG Schmidt
    «Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations»
    Phys. Rev. B 74, 045422 (2006).

  253. S Biering, A Hermann, WG Schmidt
    «Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions»
    Phys. Rev. B 73, 235429 (2006).

  254. WG Schmidt, A Hermann, F Fuchs, F Bechstedt
    «Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation»
    Curr. Appl. Phys. 6, 525 (2006).

  255. WG Schmidt, K Seino
    «Si(001)c(4x2)-p(2x2) surface phase transitions induced by electric fields and doping»
    Curr. Appl. Phys. 6, 331 (2006).

  256. F Ortmann, F Bechstedt, WG Schmidt
    «Semiempirical van der Waals correction to the density functional description of solids and molecular structures»
    Phys. Rev. B 73, 205101 (2006).

  257. K Seino, WG Schmidt, A Ohtake
    «Ga-rich GaAs(001) surface from ab initio calculations: Atomic structure of the (4x6) and (6x6) reconstructions»
    Phys. Rev. B 73, 035317 (2006).

  258. PH Hahn, WG Schmidt, F Bechstedt
    «Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics»
    Phys. Rev. B 72, 245425 (2005).

  259. F Bechstedt, K Seino, PH Hahn, WG Schmidt
    «Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl»
    Phys. Rev. B 72, 245114 (2005).

  260. F Ortmann, WG Schmidt, F Bechstedt
    «Attracted by Long-Range Electron Correlation: Adenine on Graphite»
    Phys. Rev. Lett. 95, 186101 (2005).

  261. WG Schmidt
    «Calculation of reflectance anisotropy for semiconductor surface exploration»
    Phys. Status Solidi B 242, 2751 (2005).

  262. P H Hahn, K Seino, WG Schmidt, J Furthmüller, F Bechstedt
    «Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN»
    Phys. Status Solidi B 242, 2720 (2005).

  263. N Esser, M Rakel, C Cobet, WG Schmidt, W Braun, M Cardona
    «VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations»
    Phys. Status Solidi B 242, 2601 (2005).

  264. F Fuchs, WG Schmidt, F Bechstedt
    «Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations»
    J. Phys. Chem. B 109, 17649 (2005).

  265. F Fuchs, WG Schmidt, F Bechstedt
    «Understanding the optical anisotropy of oxidized Si(001) surfaces»
    Phys. Rev. B 72, 075353 (2005).

  266. M Preuss, WG Schmidt, F Bechstedt
    «Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110)»
    Phys. Rev. Lett. 94, 236102 (2005).

  267. K Seino, WG Schmidt
    «Conformation-selective adsorption of 2,3-butanediol on Si(001)»
    Surf. Sci. 585, 191 (2005).

  268. R Leitsmann, WG Schmidt, PH Hahn, F Bechstedt
    «Second-harmonic polarizability including electron-hole attraction from band-structure theory»
    Phys. Rev. B 71, 195209 (2005).

  269. A Hermann, WG Schmidt, F Bechstedt
    «Optical response of π-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study»
    Phys. Rev. B 71, 153311 (2005).

  270. A Hermann, WG Schmidt, F Bechstedt
    «Phenanthrenequinone Adsorbed on Si(001): Geometries, Electronic Properties, and Optical Response»
    J. Phys. Chem. B 109, 7928 (2005).

  271. L Töben, L Gundlach, R Ernstorfer, R Eichberger, T Hannappel, F Willig, A Zeiser, J Förstner, A Knorr, PH Hahn, WG Schmidt
    «Femtosecond Transfer Dynamics of Photogenerated Electrons at a Surface Resonance of Reconstructed InP(100)»
    Phys. Rev. Lett. 94, 067601 (2005).

  272. PH Hahn, WG Schmidt, K Seino, M Preuss, F Bechstedt, J Bernholc
    «Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding»
    Phys. Rev. Lett. 94, 037404 (2005).

  273. A Ohtake, P Kocan, K Seino, WG Schmidt, N Koguchi
    «Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the (4x6) Phase»
    Phys. Rev. Lett. 93, 266101 (2004).

  274. K Seino, WG Schmidt
    «H2O on Si(001): surface optical anisotropy from first-principles calculations»
    Surf. Sci. 571, 157 (2004).

  275. WG Schmidt, F Fuchs, A Hermann, K Seino, F Bechstedt, R Paßmann, M Wahl, M Gensch, K Hinrichs, N Esser, S Wang, W Lu, J Bernholc
    «Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions»
    J. Phys.: Condens. Matter 16, S4323 (2004)

  276. M Palummo, O Pulci, R Del Sole, A Marini, P Hahn, WG Schmidt and F Bechstedt
    «The Bethe-Salpeter equation: a first-principles approach for calculating surface optical spectra»
    J. Phys.: Condens. Matter 16, S4313 (2004)

  277. A Zeiser, N Bücking, J Götte, J Förstner, P Hahn, WG Schmidt, A Knorr
    «Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states»
    Phys. Status Solidi B 241, R60 (2004).

  278. M Preuss, WG Schmidt, K Seino, F Bechstedt
    «Methylchloride adsorbed on Si(001): an ab initio study»
    Appl. Surf. Sci. 234, 155 (2004).

  279. K Fleischer, S Chandola, N Esser, W Richter, JF McGilp, WG Schmidt, S Wang, W Lu, J Bernholc
    «Atomic indium nanowires on Si(111): the (4x1)-(8x2) phase-transition studied with reflectance anisotropy spectroscopy»
    Appl. Surf. Sci. 234, 302 (2004).

  280. K Seino, WG Schmidt, F Bechstedt
    «Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection»
    Phys. Rev. Lett. 93, 036101 (2004).

  281. M Preuss, WG Schmidt, F Bechstedt
    «Methyl Chloride Adsorption on Si(001) - Electronic Structure»
    J. Phys. Chem. B 108, 7809 (2004).

  282. K Seino, WG Schmidt, F Bechstedt
    «Organic modification of surface electronic properties: A first-principles study of uracil on Si(001)»
    Phys. Rev. B 69, 245309 (2004).

  283. WG Schmidt, K Seino, PH Hahn, F Bechstedt, W Lu, S Wang, J Bernholc
    «Calculation of surface optical properties: from qualitative understanding to quantitative predictions»
    Thin Solid Films 455/456, 764 (2004).

  284. K Seino, WG Schmidt
    «Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions»
    Surf. Sci. 548, 183 (2004).

  285. M Preuss, WG Schmidt, K Seino, Furthmüller, F Bechstedt
    «Ground- and Excited-State Properties of DNA Base Molecules from Plane-Wave Calculations Using Ultrasoft Pseudopotentials»
    J. Comput. Chem. 25, 112 (2004).

  286. F Bechstedt, R Del Sole, S Glutsch, PH Hahn, O Pulci, WG Schmidt
    «Many-body and overlayer effects on surface optical properties»
    Phys. Status Solidi B 240, 469 (2003).

  287. M Pristovsek, S Tsukamoto, A Ohtake, N Koguchi, BG Orr, WG Schmidt, J Bernholc
    «Gallium-rich reconstructions on GaAs(001)»
    Phys. Status Solidi B 240, 91 (2003).

  288. W Lu, WG Schmidt, J Bernholc
    «Cycloaddition reaction versus dimer cleavage at the Si(001):C5H8 interface»
    Phys. Rev. B 68, 115327 (2003).

  289. C Castillo, BS Mendoza, WG Schmidt, PH Hahn, F Bechstedt
    «Layer-by-layer analysis of surface reflectance anisotropy in semiconductors»
    Phys. Rev. B 68, 041310(R) (2003).

  290. S Wang, W Lu, WG Schmidt, J Bernholc
    «Nanowire-induced optical anisotropy of the Si(111)-In surface»
    Phys. Rev. B 68, 035329 (2003).

  291. PH Hahn, WG Schmidt, F Bechstedt, O Pulci, R Del Sole
    «P-rich GaP(001)/(2x2) surface: A hydrogen-adsorbate structure determined from first-principles calculations»
    Phys. Rev. B 68, 033311 (2003).

  292. WG Schmidt, K Seino
    «Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles»
    Surf. Rev. Lett. 10, 221 (2003).

  293. PH Hahn, WG Schmidt
    «Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation»
    Surf. Rev. Lett. 10, 163 (2003).

  294. K Seino, WG Schmidt, F Furthmüller, F Bechstedt
    «Chemisorption of pyrrole (C4H4NH) on Si(001) calculated from first-principles»
    Surf. Sci. 532-535, 988 (2003).

  295. K Seino, WG Schmidt, M Preuss, F Bechstedt
    «Uracil Adsorbed on Si(001): Structure and Energetics»
    J. Phys. Chem. B 107, 5031 (2003).

  296. WG Schmidt, PH Hahn, F Bechstedt, N Esser, P Vogt, A Wange, W Richter
    «InP(001)-(2x1) Surface: A Hydrogen Stabilized Structure»
    Phys. Rev. Lett. 90, 126101 (2003).

  297. WG Schmidt, S Glutsch, PH Hahn, F Bechstedt
    «Efficient O(N2) method to solve the Bethe-Salpeter equation»
    Phys. Rev. B 67, 085307 (2003).

  298. K Seino, WG Schmidt, J Furthmüller, F Bechstedt
    «Chemisorption of pyrrole and polypyrrole on Si(001)»
    Phys. Rev. B 66, 235323 (2002).

  299. WG Schmidt, F Bechstedt, W Lu, J Bernholc
    «Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)»
    Phys. Rev. B 66, 085334 (2002).

  300. K Seino, WG Schmidt, F Bechstedt, J Bernholc
    «Structure and energetics of Ga-rich GaAs(001) surfaces»
    Surf. Sci. 507-510, 406 (2002).

  301. WG Schmidt, F Bechstedt, J Bernholc
    «GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties»
    Appl. Surf. Sci. 190, 264 (2002).

  302. WG Schmidt
    «III-V compound semiconductor (001) surfaces»
    Appl. Phys. A 75, 89 (2002).

  303. PH Hahn, WG Schmidt, F Bechstedt
    «Bulk Excitonic Effects in Surface Optical Spectra»
    Phys. Rev. Lett. 88, 016402 (2002).

  304. WG Schmidt, F Bechstedt, K Fleischer, C Cobet, N Esser, W Richter, J Bernholc, G Onida
    «GaAs(001): Surface Structure and Optical Properties»
    Phys. Status Solidi A 188, 1401 (2001).

  305. F Bechstedt, WG Schmidt, PH Hahn
    «Towards a Complete Many-Body Description: Optical Response of Real Surfaces»
    Phys. Status Solidi A 188, 1383 (2001).

  306. G Onida, WG Schmidt, O Pulci, M Palummo, A Marini, C Hogan, R Del Sole
    «Theory for Modeling the Optical Properties of Surfaces»
    Phys. Status Solidi A 188, 1233 (2001).

  307. D Paget, Y Garreau, M Sauvage, P Chiaradia, R Pinchaux, WG Schmidt
    «X-ray diffraction analysis of the gallium-rich surface of GaAs(001)»
    Phys. Rev. B 64, 161305(R) (2001).

  308. O Pulci, K Lüdge, P Vogt, N Esser, WG Schmidt, W Richter, F Bechstedt
    «First-principles study of InP and GaP(001) surfaces»
     Comp. Mat. Sci. 22, 32 (2001).

  309. N Esser, WG Schmidt, C Cobet, K Fleischer, AI Shkrebtii, BO Fimland, W Richter
    «Atomic structure and optical anisotropy of III-V(001) surfaces»
    J. Vac. Sci. Technol. B 19, 1756 (2001).

  310. K Hingerl, RE Balderas-Navarro, A Bonanni, P Tichopadek, WG Schmidt
    «On the origin of resonance features in reflectance difference data of silicon»
    Appl. Surf. Sci. 175/176, 769 (2001).

  311. O Pulci, WG Schmidt, F Bechstedt
    «Structure and Energetics of P-rich GaP(001) Surfaces»
    Phys. Status Solidi A 184, 105 (2001).

  312. WG Schmidt, F Bechstedt, J Bernholc
    «Terrace and step contributions to the optical anisotropy of Si(001) surfaces»
    Phys. Rev. B 63, 045322 (2001).

  313. W Lu, WG Schmidt, EL Briggs, J Bernholc
    «Optical Anisotropy of the SiC(001)-(3x2) Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model»
    Phys. Rev. Lett. 85, 4381 (2000)

  314. O Pulci, K Lüdge, WG Schmidt, F Bechstedt
    «First-principles study of (2x1) and (2x2) phosphorus-rich InP(001) surfaces»
    Surf. Sci. 464, 272 (2000).

  315. WG Schmidt, J Bernholc, F Bechstedt
    «(001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures»
    Appl. Surf. Sci. 166, 179 (2000).

  316. AM Frisch, P Vogt, S Visbeck, T Hannappel, F Willig, W Braun, W Richter, J Bernholc, WG Schmidt, N Esser
    «Angle Resolved Photoemission Spectroscopy of the InP(001) surface»
    Appl. Surf. Sci. 166, 224 (2000).

  317. WG Schmidt, S Mirbt, F Bechstedt
    «Surface phase diagram of (2x4) and (4x2) reconstructions of GaAs(001)»
    Phys. Rev. B 62, 8087 (2000).

  318. WG Schmidt, F Bechstedt, J Bernholc
    «Understanding reflectance anisotropy: Surface-state signatures and bulk-related features»
    J. Vac. Sci. Technol. B 18, 2215 (2000).

  319. WG Schmidt, N Esser, AM Frisch, P Vogt, J Bernholc, F Bechstedt, M Zorn, Th Hannappel, S Visbeck, F Willig, W Richter
    «Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum of InP(001)(2x4)»
    Phys. Rev. B 61, R16335 (2000).

  320. WG Schmidt, J Bernholc
    «Step-induced optical anisotropy of Si(111):H surfaces»
    Phys. Rev. B 61, 7604 (2000).

  321. J Bernholc, EL Briggs, C Bungaro, MB Nardelli, JL Fattebert, K Rapcewicz, C Roland, WG Schmidt, Q Zhao
    «Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport»
    Phys. Status Solidi B 217, 685 (2000).

  322. F Bechstedt, B Adolph, WG Schmidt
    «Ab initio calculation of linear and nonlinear optical properties of semiconductor structures»
    Braz. J. Phys. 29, 643 (1999).

  323. WG Schmidt, JL Fattebert, J Bernholc, F Bechstedt
    «Self-energy effects in the optical anisotropy of GaP(001)»
    Surf. Rev. Lett. 6, 1159 (1999).

  324. F Bechstedt, O Pulci, WG Schmidt
    «Theoretical Aspects of the Optical Response of Semiconductor Surfaces»
    Phys. Status Solidi A 175, 5 (1999).

  325. N Esser, WG Schmidt, J Bernholc, AM Frisch, P Vogt, M Zorn, M Pristovsek, W Richter, F Bechstedt, Th Hannappel, S Visbeck
    «GaP(001) and InP(001): Reflectance anisotropy and surface geometry»
    J. Vac. Sci. Technol. B 17, 1691 (1999).

  326. AM Frisch, WG Schmidt, J Bernholc, M Pristovsek, N Esser, W Richter
    «(2x4) GaP(001) surface: Atomic structure and optical anisotropy»
    Phys. Rev. B 60, 2488 (1999).

  327. WG Schmidt, EL Briggs, J Bernholc, F Bechstedt
    «Structural fingerprints in the reflectance anisotropy spectra of InP(001)(2x4) surfaces»
    Phys. Rev. B 59, 2234 (1999).

  328. AI Shrebtii, N Esser, W Richter, WG Schmidt, F Bechstedt, BO Fimland, A Kley, R Del Sole
    «Reflectance Anisotropy of GaAs(001): Theory and Experiment»
    Phys. Rev. Lett. 81, 721 (1998).

  329. WG Schmidt, F Bechstedt
    «Geometry and electronic structure of InP(001)(2x4) reconstructions»
    Surf. Sci. 409, 474 (1998).

  330. WG Schmidt, F Bechstedt, N Esser, M Pristovsek, Ch Schultz, W Richter
    «Atomic structure of InP(001)(2x4): A dimer reconstruction»
    Phys. Rev. B 57, 14596 (1998).

  331. WG Schmidt, P Käckell, F Bechstedt
    «In-induced (4x2) reconstructions of GaAs(001) surfaces»
    Appl. Surf. Sci. 123/124, 136 (1998).

  332. RWN Nilen, SH Connell, DT Britton, CG Fischer, EJ Sendezera, WG Schmidt, JPF Sellschop, WS Verwoerd
    «A high resolution investigation of the anisotropic electron-positron momentum distribution in diamond»
    Mater. Sci. Forum 255-257, 475 (1997).

  333. WG Schmidt
    «(4x2) and (2x4) reconstructions of GaAs and InP(001) surfaces»
    Appl. Phys. A. 65, 581 (1997).

  334. U Grossner, WG Schmidt, F Bechstedt
    «As on InP(110): A theoretical study within the density-functional theory»
    Phys. Rev. B 56, 6719 (1997).

  335. RWN Nilen, SH Connell, DT Britton, CG Fischer, EJ Sendezera, P Schaaff, WG Schmidt, JPF Sellschop, WS Verwoerd
    «The anisotropic electron-positron momentum distribution in diamond»
    J. Phys.: Condens. Matter 9, 6323 (1997).

  336. U Grossner, WG Schmidt, F Bechstedt, PV Santos, B. Koopmans, N Esser
    «Chemisorption of arsenic on InP(110)»
    Surf. Sci. 377-379, 619 (1997).

  337. WG Schmidt, F Bechstedt
    «Comparison of As-rich and Sb-terminated GaAs(100)(2x4) reconstructions»
    Surf. Sci. 377-379, 11 (1997).

  338. WG Schmidt, F Bechstedt
    «Antimony-stabilized GaAs(001)(2x4) reconstructions»
    Phys. Rev. B 55, 13051 (1997).

  339. RWN Nilen, SH Connell, WG Schmidt, DT Britton, WS Verwoerd, JPF Sellschop, S Shrivastava
    «Electron-Positron Momentum Density Distribution in Diamond»
    Appl. Surf. Sci. 116, 330 (1997).

  340. N Esser, AI Shkrebtii, U Resch-Esser, C Springer, W Richter, WG Schmidt, F Bechstedt, R Del Sole
    «Atomic Structure of the Sb-stabilized GaAs(100)(2x4) Surface»
    Phys. Rev. Lett. 77, 4402 (1996).

  341. WG Schmidt, F Bechstedt
    «Geometry and electronic structure of GaAs(001)(2x4) reconstructions»
    Phys. Rev. B. 54, 16742 (1996).

  342. PV Santos, B Koopmans, N Esser, WG Schmidt, F Bechstedt
    «Optical Properties of Ordered As Layers on InP(110) Surfaces»
    Phys. Rev. Lett. 77, 759 (1996).

  343. WG Schmidt, F Bechstedt
    «Atomic structure of GaAs(100)(2x4) reconstructions»
    Surf. Sci. Lett. 360, L473 (1996).

  344. F Bechstedt, WG Schmidt, A Scholze
    «Adatoms and vacancies on the diamond(111) surface»
    Europhys. Lett. 35, 585 (1996).

  345. WG Schmidt, F Bechstedt, GP Srivastava
    «Adsorption of group-V elements on III-V(110) surfaces»
    Surf. Sci. Rep. 25, 141 (1996).

  346. WG Schmidt, WS Verwoerd
    «Annihilation of delocalized positrons: a comparison of diamond and silicon»
    Phys. Lett. A 222, 275 (1996).

  347. A Scholze, WG Schmidt, F Bechstedt
    «Structure of the diamond (111) surface: Single dangling-bond versus triple-dangling-bond face»
    Phys. Rev. B 53, 13725 (1996).

  348. WG Schmidt, P Käckell, F Bechstedt
    «3d core-level shifts at Se/GaAs(110)»
    Surf. Sci. 357/358, 545 (1996).

  349. A Scholze, WG Schmidt, F Bechstedt
    «Diamond (111) and (100) surface reconstructions»
    Thin Solid Films 281/282, 256 (1996).

  350. WG Schmidt, F. Bechstedt, GP Srivastava
    «Phonons at III-V(110) Surfaces»
    Surf. Sci. 352-354, 83 (1996).

  351. WG Schmidt, A Scholze, F Bechstedt
    «Dimerized, buckled, or ideal chains on the diamond (111) 2x1 surface?»
    Surf. Sci. 351, 183 (1996).

  352. P Käckell, WG Schmidt, F Bechstedt
    «Se-induced 3d core-level shifts of GaAs(110)»
    Appl. Surf. Sci. 104/105, 141 (1996).

  353. A Scholze, WG Schmidt, P Käckell, F Bechstedt
    «Diamond(111) and (100) surface: ab initio study of the atomic and electronic structure»
    Mater. Sci. Eng. B 37, 158 (1996).

  354. PV Santos, N Esser, J Groenen, M Cardona, WG Schmidt, F Bechstedt
    «Hydrogen interaction with Sb-terminated GaAs and InP(110) surfaces»
    Phys. Rev. B 52, 17379 (1995).

  355. PV Santos, N Esser, M Cardona, WG Schmidt, F Bechstedt
    «Optical Properties of Sb-terminated GaAs and InP(110) Surfaces»
    Phys. Rev. B 52, 12158 (1995).

  356. WG Schmidt, F Bechstedt, GP Srivastava
    «III-V(110) surface dynamics from ab initio frozen phonon approach»
    Phys. Rev. B 52, 2001 (1995).

  357. WG Schmidt, F Bechstedt
    «Se/GaAs(110): energetics and structure»
    Surf. Sci. 331-333, 557 (1995).

  358. C Kress, M Fiedler, WG Schmidt, F Bechstedt
    «Quasiparticle band structure of C(111)2x1 and C(100)2x1 surfaces»
    Surf. Sci. 331-333, 1152 (1995).

  359. WG Schmidt, GP Srivastava
    «III-V(110)/Sb(1ML): structural and dynamical properties»
    Surf. Sci. 331-333, 540 (1995).

  360. C Kress, M Fiedler, WG Schmidt, F Bechstedt
    «Geometrical and electronic structure of the reconstructed diamond(100) surface»
    Phys. Rev. B 50, 17697 (1994)

  361. WG Schmidt, F Bechstedt
    «Exchange reactions versus adsorption geometries for Se/GaAs(110)»
    Phys. Rev. B 50, 17651 (1994)

  362. WG Schmidt, F Bechstedt
    «Se/GaAs(110): Atomic and electronic structure»
    Phys. Rev. B 50, 17280 (1994)

  363. F Bechstedt, WG Schmidt, B Wenzien
    «Energetics and structure of ordered Sb overlayers and Sb clusters on GaAs(110) probed by ab initio calculations»
    Europhys. Lett. 25, 357 (1994)

  364. WG Schmidt, GP Srivastava
    «First principles calculations of interface phonons of an epitaxial Sb monolayer on GaAs(110) and InP(110)»
    Solid State Commun. 89, 345 (1994)

  365. WG Schmidt, B Wenzien, F Bechstedt
    «Coverage-dependent bonding of Sb on GaAs(110)»
    Surf. Sci. 307-309, 235 (1994)

  366. WG Schmidt, B Wenzien, F Bechstedt
    «Chemisorption of antimony on GaAs(110)»
    Phys. Rev. B 49, 4731 (1994)

  367. WG Schmidt, GP Srivastava
    «Chemisorption of aluminium on GaAs(110)»
    J. Phys.: Condens. Matter 5, 9025 (1993)

  368. WG Schmidt, B Wenzien, F Bechstedt
    «Ab initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)»
    Czech. J. Phys. 43, 1003 (1993)

Invited talks and colloquia

  1. WG Schmidt
    «Modeling Ultrafast Dynamics in Excited Materials»
    2nd Annual Int. Conf. on Materials Science and Nanoscience (AICMSN 2026), Lisbon, Portugal (2026).

  2. WG Schmidt
    «Concerted electron-nuclear motion in polaron formation and exciton transfer»
    Frühjahrstagung der DPG, Berlin, Deutschland (2024).

  3. WG Schmidt
    «Concerted electron-nuclear motion in phase transitions and exciton transfer»
    IBS Conference on Surface Atomic Wires, Gyeongju, Korea (2023).

  4. WG Schmidt
    «Concerted electron-nuclear motion in phase transitions and exciton transfer»
    MPIE Workshop New Horizons in Materials Design, Düsseldorf, Deutschland (2023).

  5. WG Schmidt
    «Surface Phase Transitions in Atomistic Detail and with Femtosecond Resolution»
    Frühjahrstagung der DPG, Regensburg, Deutschland (2022).

  6. WG Schmidt
    «Lithium Niobate Polarons: Atomic Structure, Optical Response and Femtosecond Dynamics»
    International Workshop on Polar Oxides (WPO2022), Goslar, Deutschland (2022).

  7. WG Schmidt
    «Femtosecond charge carrier dynamics in optically excited systems from first-principles calculations»
    9th US/German Workshop on Artificial Photosynthesis (2022).

  8. WG Schmidt
    «Interplay of electronic and atomic degrees of freedom in quasi-1D systems»
    XXI Semana del Instituto de Investigacion en Comunicacion Optica, Mexico (2021).

  9. WG Schmidt
    «Electronic and Structural Dynamics in Surface-Stabilized Quasi-1D Systems»
    Encontro de Outono - Sociedade Brasileira de Fisica, Brazil (2021).

  10. WG Schmidt
    «Coupling of electronic and atomic degrees of freedom in quasi-1D systems from first-principles calculations»
    IBS Conference on Surface Atomic Wires, Pohang, Korea (2019).

  11. WG Schmidt
    «Coupling of electronic and atomic degrees of freedom in quasi-1D systems from first-principles calculations»
    Schloß Ringberg Symposium on Surface Science, Tegernsee, Deutschland (2019).

  12. WG Schmidt
    «Understanding adsorbate structure formation and on-surface reactions from theoretical spectroscopy»
    Heraeus Seminar: Dynamics and Structure Formation of Organic Molecules on Dielectric Surfaces, Bad Honnef, Deutschland (2018).

  13. WG Schmidt
    «Beyond the molecular movie: Ultrafast melting and condensation of charge density waves»
    Karlsruher Institut für Technologie (KIT), Institut für Theoretische Festkörperphysik, Deutschland (2017).

  14. WG Schmidt
    «Grand canonical Peierls transition in In/Si(111): Soft phonons, electronic states and chemical bonds»
    IBS Conference on Surface Atomic Wires, Pohang, Korea (2016).

  15. WG Schmidt
    «Kondensation und Schmelzen von Ladungsdichtewellen auf der In/Si(111)-Oberfläche»
    Gemeinsames Kolloquium der Physik und der Chemie, Technische Universität Ilmenau, Deutschland (2016).

  16. WG Schmidt
    «Electron transport and metal-insulator transition in In/Si(111) atomic wires»
    Colloquium State Key Lab of Crystal Materials, Shandong University, Jinan, China (2014).

  17. WG Schmidt
    «Understanding LiNbO3 bulk and surface properties from first-principles calculations»
    Colloquium State Key Lab of Crystal Materials, Shandong University, Jinan, China (2014).

  18. WG Schmidt
    «Mechanism and Dynamics of Peierls Condensation in Surface Supported Atomic Wires»
    49th Symposium on Theoretical Chemistry (STC 2013), Erlangen, Deutschland (2013).

  19. WG Schmidt
    «Molecular Excitations Calculated from First Principles»
    10th International Conference on Optics of Surfaces and Interfaces (OSI 10), Chemnitz, Deutschland (2013).

  20. WG Schmidt
    «Peierls Condensation in In-Si(111)(4x1)/(8x2) Nanowires: Microscopic Insight from ab-initio Calculations»
    14th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI 2013), Gyeongju, Korea (2013).

  21. WG Schmidt
    «Materialeigenschaften aus ab-initio-Rechnungen: Von chiraler Erkennung bis zur Peierlskondensation»
    Kolloquium des Leibniz-Instituts für Kristallzüchtung (IKZ) Berlin, Deutschland (2013).

  22. WG Schmidt
    «In-Si(111)(4x1)/(8x2) nanowires: metal-insulator transition and optical response»
    29th European Conference on Surface Science (ECOSS 2012), Edinburgh, UK (2012).

  23. WG Schmidt
    «Phase transitions in semiconductor-substrate supported nanowires: Energy, entropy and dynamics»
    16th Int. Conf. on Solid Films and Surfaces (ICSFS 2012), Genova, Italy (2012).

  24. WG Schmidt
    «Die InSi(111)(4x1)-Oberfläche als Modellsystem für Phasenübergänge und Elektronentransport in (quasi-) eindimensionalen Drähten»
    Gemeinsames Kolloquium der Physik und der Chemie, Technische Universität Ilmenau, Deutschland (2012).

  25. WG Schmidt
    «Supramolekulare Chemie auf Oberflächen - Einsichten aus Dichtefunktionalrechnungen»
    Physikalisches Kolloquium, Universität Braunschweig, Deutschland (2012).

  26. WG Schmidt
    «From long-range recognition to covalent bond formation between surface-adsorbed molecules: First-principles theory»
    Physikalisches Kolloquium, Johannes Kepler Universität, Linz, Österreich (2011).

  27. WG Schmidt
    «Entropy and metal-insulator transition in atomic-scale wires»
    11th Int. Conf. on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN 2011), St. Petersburg, Russia (2011).

  28. WG Schmidt
    «Entropy and metal-insulator transition in atomic-scale wires: The case of In-Si(111)(4x1)/(8x2)»
    13th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI 2011), Prague, Czechia (2011).

  29. WG Schmidt
    «Supramolekulare Chemie auf Oberflächen - Einsichten aus Dichtefunktionalrechnungen»
    Physikalisches Kolloquium, Universität Marburg, Deutschland (2011).

  30. WG Schmidt
    «The In/Si(111)(4x1)/(8x2) surface: Structure, entropy and metal-insulator transition»
    Int. Workshop on Progress and Future Challenges in Computational Materials Science, Bremen, Deutschland (2011).

  31. WG Schmidt
    «Die In/Si(111)(4x1)-Oberfläche als Modellsystem für eindimensionale Leiter»
    Festkörperphysikalisches Kolloquium, Universität Hannover, Deutschland (2010).

  32. WG Schmidt
    «Tailoring molecular layers at metal surfaces: Insights from first-principles theory»
    Collaborative Research Center "Hierarchic Structure Formation and Function of Organic-Inorganic Nanosystems" (SFB 569), Ulm, Deutschland (2010).

  33. WG Schmidt
    «Long-range recognition and self-assembly of surface-adsorbed molecules from first-principles theory»
    International Heraeus Summer School "Quantum and Classical Simulation of Biological Systems and their interaction with Technical Materials", Jacobs University, Bremen, Deutschland (2009).

  34. WG Schmidt
    «Optical Absorption of Water: Structural Effects and Many-Body Physics»
    Nano and Photonics Mauterndorf 2009, Österreich (2009).

  35. WG Schmidt
    «Moleküle auf Partnersuche: Molekulare Erkennung und Selbstorganisation auf atomarer Skala verstehen»
    Physikalisches Kolloquium der Westfälischen Wilhelms-Universität Münster, Deutschland (2009).

  36. WG Schmidt
    «In/Si(111)(4x1)/(8x2) nanowire array: Structure, electron transport and optical response»
    Int. Conf. on Transport and Optical Properties of Nanomaterials (ICTOPON 2009), Allahabad, India (2009).

  37. WG Schmidt
    «Long-range recognition and self-assembly of surface-adsorbed molecules from first-principles theory»
    Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Deutschland (2008).

  38. WG Schmidt
    «Moleküle auf Partnersuche: Molekulare Erkennung und Selbstorganisation auf atomarer Skala verstehen»
    Physikalisches Kolloquium der Universität Osnabrück, Deutschland (2008).

  39. WG Schmidt
    «Long-range recognition and self-assembly of surface-adsorbed molecules from first-principles theory»
    14th Int. Conf. on Solid Films and Surfaces (ICSFS 2008), Dublin, Ireland (2008).

  40. WG Schmidt
    «Organic molecule adsorption on solid surfaces from a first-principles theory perspective»
    11th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI 2007), Manaus, Amazonas, Brasil (2007).

  41. WG Schmidt
    «Organic molecules on solid surfaces: Understanding physics of future devices»
    Nano and Giga Challenges in Electronics and Photonics (NGC 2007), Phoenix, Arizona, USA (2007).

  42. WG Schmidt
    «Organic molecule adsorption on solid surfaces: Chemical bonding, mutual polarisation and dispersion interaction»
    Frühjahrstagung der DPG, Dresden, Deutschland (2006)
    Verhandl. DPG (VI) 41, 488 (2006).

  43. WG Schmidt
    «Semiconductor surfaces from first-principles calculations: External electric fields, charge injection, organic modification and optical response»
    XIV Workshop on Computational Materials Science, Cagliari, Italy (2004).

  44. WG Schmidt
    «Calculation of Reflectance Anisotropy for Semiconductor Surface Exploration»
    Int. School of Solid State Physics, 33rd Course: EPIOPTICS 2004, Erice, Italy (2004).

  45. WG Schmidt
    «Calculation of surface optical properties: From qualitative understanding to quantitative predictions»
    Int. Workshop on Computational Physics and Materials Science, Château de Gif sur Yvette, France (2004).

  46. WG Schmidt
    «Ground- and excited-state properties of small molecular systems: Pyrimidine and purine bases in the gas phase and adsorbed on silicon»
    Workshop on ab-initio electron excitations theory: Towards systems of biological interest, San Sebastian, Spain (2003).

  47. WG Schmidt
    «Calculation of surface optical properties: From qualitative understanding to quantitative predictions»
    North Carolina State University Physics Colloquium, Raleigh, North Carolina, USA (2003).

  48. WG Schmidt
    «Calculation of surface optical properties: From qualitative understanding to quantitative predictions»
    3rd International Conference on Spectroscopic Ellipsometry (ICSE-3), Wien, Österreich (2003).

  49. WG Schmidt
    «Surface optical properties calculated from first principles: The influence of defects, self-energy and excitonic effects»
    March Meeting of the APS, Indianapolis, Indiana, USA (2002)
    Bulletin of the APS, Vol. 47, No. 1, Part II, 1125 (2002).

  50. WG Schmidt
    «Realistic Calculations of Surface Optical Properties: The Influence of Defects, Self-energy and Excitonic Effects»
    13th Annual Workshop on Recent Developments in Electronic Structure Algorithms (ES2001), Princeton, New Jersey, USA (2001).

  51. WG Schmidt
    «Stabilität und Rekonstruktionen von III-V(001)-Oberflächen»
    Frühjahrstagung der DPG, Hamburg, Deutschland (2001)
    Verhandl. DPG (VI) 36, 514 (2001).

  52. WG Schmidt
    «Realistic Calculations of Surface Optical Properties: The Influence of Defects, Self-energy and Excitonic Effects»
    Physikalisches Kolloquium der Technischen Universität Chemnitz, Chemnitz, Deutschland (2001).

  53. WG Schmidt
    «Understanding Reflectance Anisotropy: Surface-structure signatures and bulk-related features»
    March Meeting of the APS, Minneapolis, Minnesota, USA (2000)
    Bulletin of the APS, Vol. 45, No. 1, 342 (2000).

  54. WG Schmidt
    «Understanding reflectance anisotropy: Surface-state signatures and bulk-related features»
    27th Conf. on the Physics and Chemistry of Semiconductor Interfaces (PCSI-27), Salt Lake City, Utah, USA (2000).

  55. WG Schmidt
    «Surface optical anisotropy from ab initio calculations»
    MRS Fall Meeting, Boston, Massachusetts, USA (1999).

  56. WG Schmidt
    «(001) surfaces of GaP and InP: Structural motifs, electronic states and optical signatures»
    7th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI-7), Göteborg, Sweden (1999).

  57. WG Schmidt
    «Dimerisierung an III-V(001)-Oberflächen?»
    Frühjahrstagung der DPG, Münster, Deutschland (1997)
    Verhandl. DPG (VI) 32, 859 (1997).

Conference proceedings, other scientific publications

  1. I. A. Ruiz Alvarado, L.J. Glahn, M. Krenz, A. Bocchini, K.L. Franzke, U. Gerstmann, WG Schmidt
    «Understanding AlInP(001) Surfaces from Massively Parallel Ab-initio Simulations»
    High Performance Computing in Science and Engineering '23,
    Springer Nature Switzerland AG, 149 (2026).

  2. A Hajduk, MA Zare Pour, A Paszuk, M Guidat, M Löw, F Ullmann, DC Moritz, JP Hofmann, S Krischok, E Runge, WG Schmidt, W Jaegermann, MM May, T Hannappel
    «(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces-atomic and electronic structure»
    Encyclopedia of Solid-Liquid Interfaces,
    Elsevier, 120-156 (2024).

  3. M. Krenz, A. Bocchini, T. Biktagirov, A. Kozub, S. Badalov, S. Neufeld, I. A. Ruiz Alvarado, U. Gerstmann, WG Schmidt
    «Polaron Formation Dynamics in Lithium Niobate from Massively Parallel ab-initio Simulations»
    High Performance Computing in Science and Engineering '22,
    Springer Nature Switzerland AG, 115 (2024).

  4. T Biktagirov, C Braun, S Neufeld, U Gerstmann, WG Schmidt
    «Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems»
    High Performance Computing in Science and Engineering '18,
    Springer Nature Switzerland AG, 131 (2019).

  5. A Lücke, T Biktagirov, A Riefer, M Landmann, M Rohrmüller, C Braun, S Neufeld, U Gerstmann, WG Schmidt
    «Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations»
    High Performance Computing in Science and Engineering '17,
    Springer International Publishing AG, 157 (2017).

  6. S Sanna, C Dues, U Gerstmann, E Rauls, D Nozaki, A Riefer, M Landmann, M Rohrmüller, NJ Vollmers, R Hölscher, A Lücke, C. Braun, S Neufeld, K Holtgrewe, WG Schmidt
    «Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface»
    High Performance Computing in Science and Engineering '16,
    Springer International Publishing AG, 163 (2016).

  7. A Lücke, U Gerstmann, S Sanna, M Landmann, A Riefer, M Rohrmüller, NJ Vollmers, M Witte, E Rauls, R Hölscher, C Braun, S Neufeld, K Holtgrewe, WG Schmidt
    «Solving the Scattering Problem for the P3HT On-Chain Charge Transport»
    High Performance Computing in Science and Engineering '15,
    Springer International Publishing Switzerland, 155 (2016).

  8. WG Schmidt, Uwe Gerstmann
    «Stromverluste in Siliziumsolarzellen aufklären - Defektnachweis durch magnetischen Fingerabdruck»
    ForschungsForum Paderborn,
    Universität Paderborn, Paderborn, 24 (2016).

  9. S Sanna, U Gerstmann, E Rauls, Y Li, M Landmann, A Riefer, M Rohrmüller, NJ Vollmers, M Witte, R Hölscher, A Lücke, C Braun, S Neufeld, K Holtgrewe, WG Schmidt
    «Surface Charge of Clean LiNbO3 Z-Cut Surfaces»
    High Performance Computing in Science and Engineering '14,
    Springer International Publishing Switzerland, 163 (2015).

  10. S Sanna, A Riefer, M Rohrmüller, M Landmann, E Rauls, NJ Vollmers, R Hölscher, M Witte, Y Li, U Gerstmann, WG Schmidt
    «Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces»
    High Performance Computing in Science and Engineering '13,
    Springer International Publishing Switzerland, 155 (2013).

  11. A Riefer, M Rohrmüller, M Landmann, S Sanna, E Rauls, NJ Vollmers, R Hölscher, M Witte, Y Li, U Gerstmann, A Schindlmayr, WG Schmidt
    «Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor From Massively Parallel Ab Initio Calculations»
    High Performance Computing in Science and Engineering '13,
    Springer International Publishing Switzerland, 93 (2013).

  12. U Gerstmann, M Rohrmüller, NJ Vollmers, A Konopka, S Greulich-Weber, E Rauls, M Landmann, S Sanna, A Riefer, WG Schmidt
    «Surface Magnetism: Relativistic Effects at Semiconductor Interfaces and Solar Cells»
    High Performance Computing in Science and Engineering '12,
    Springer-Verlag, Berlin, 129 (2013).

  13. A Riefer, M Rohrmüller, M Landmann, S Sanna, E Rauls, U Gerstmann, WG Schmidt
    «Electronic and Optical Excitations of Aminopyrimidine Molecules from Many-Body Perturbation Theory»
    High Performance Computing in Science and Engineering '12,
    Springer-Verlag, Berlin, 17 (2013).

  14. S Sanna, A Riefer, S Neufeld, WG Schmidt, G Berth, A Widhalm, A Zrenner
    «Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals»
    Applications of Ferroelectrics, 2012 International Symp Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM)
    IEEE Conference Publications, DOI 10.1109/ISAF.2012.6297788 (2012).

  15. A Riefer, S Sanna, WG Schmidt
    «Lithium niobate-tantalate mixed crystals electronic and optical properties calculated from first principles»
    Applications of Ferroelectrics, 2012 International Symp Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM)
    IEEE Conference Publications, DOI 10.1109/ISAF.2012.6297797 (2012).

  16. S Wippermann, M Babilon, C Thierfelder, S Sanna, WG Schmidt,
    «Influence of Adatoms on the Quantum Conductance and Metal-Insulator Transition of Atomic-Scale Nanowires»
    High Performance Computing on Vector Systems 2011,
    Springer-Verlag, Berlin, 159 (2012).

  17. WG Schmidt, E Rauls, U Gerstmann, S Sanna, M Landmann, M Rohrmüller, A Riefer, S Wippermann, S Blankenburg
    «Copper Substrate Catalyzes Tetraazaperopyrene Polymerization»
    High Performance Computing in Science and Engineering '11,
    Springer-Verlag, Berlin, 47 (2012).

  18. WG Schmidt, E Rauls, U Gerstmann, S Sanna, M Landmann, M Rohrmüller, A Riefer, S Wippermann
    «Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4x1)/(8x2)»
    High Performance Computing in Science and Engineering '11,
    Springer-Verlag, Berlin, 131 (2012).

  19. S Sanna, WG Schmidt
    «Ferroelectric phase transition in LiNbO3: insights from molecular dynamics»
    Applications of Ferroelectrics (ISAF/PFM), 2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials
    IEEE Conference Publications, DOI 10.1109/ISAF.2011.6014118 (2011).

  20. A Riefer, S Sanna, WG Schmidt, AV Gavrilenko
    «LiNbO3 linear and nonlinear optical response from first-principles calculations»
    Applications of Ferroelectrics (ISAF/PFM), 2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials
    IEEE Conference Publications, DOI 10.1109/ISAF.2011.6014156 (2011).

  21. WG Schmidt, S Wippermann, E Rauls, U Gerstmann, S Sanna, C Thierfelder, M Landmann, LS dos Santos
    «Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations»
    High Performance Computing in Science and Engineering '10,
    Springer-Verlag, Berlin, 149 (2011).

  22. A Konopka, B Asik, U Gerstmann, E Rauls, NJ Vollmers, M Rohrmüller, WG Schmidt, B Friedel, S Greulich-Weber
    «Paramagnetic signature of microcrystalline silicon carbide »
    IOP Conf. Series: Mat. Sci. and Eng. 15, 012013 (2010).

  23. S Wippermann, N Koch, S Blankenburg, U Gerstmann, S Sanna, E Rauls, A Hermann, WG Schmidt
    «Understanding electron transport in atomic nanowires from large-scale numerical calculations»
    High Performance Computing on Vector Systems '09,
    Springer-Verlag, Berlin, 233 (2010).

  24. WG Schmidt S Blankenburg, E Rauls, S Wippermann, U Gerstmann, S Sanna, C Thierfelder, N Koch, M Landmann
    «Understanding Long-range Indirect Interactions Between Surface Adsorbed Molecules»
    High Performance Computing in Science and Engineering '09,
    Springer-Verlag, Berlin, 75 (2010).

  25. WG Schmidt
    «Moleküle auf Partnersuche - Molekulare Erkennung und Selbstorganisation auf atomarer Skala verstehen»
    ForschungsForum Paderborn,
    Universität Paderborn, Paderborn, 30 (2009).

  26. S Blankenburg, WG Schmidt
    «Understanding Molecular Recognition and Self-Assembly from Large-Scale Numerical Simulations»
    High Performance Computing on Vector Systems 2008,
    Springer-Verlag, Berlin, 129 (2008).

  27. S Blankenburg, F Ortmann, WG Schmidt
    «Long-Range Chiral Recognition Due to Substrate Locking and Substrate-Adsorbate Charge Transfer»
    High Performance Computing in Science and Engineering, Garching/Munich 2007,
    Springer-Verlag, Berlin, 641 (2008).

  28. A Hermann, C Thierfelder, WG Schmidt, P Schwerdtfeger
    «First Principles Simulations of Ice Surfaces»
    Proceedings of the NZIC 2006,
    New Zealand Institute of Chemistry, ISBN 978-0-473-11854-9, Vol 1, 127 (2006).

  29. WG Schmidt, S Blankenburg, S Wippermann, A Hermann, PH Hahn, M Preuß, K Seino, F Bechstedt
    «Anomalous Water Optical Absorption: Large-Scale First-Principles Simulations»
    High Performance Computing in Science and Engineering '06,
    Springer-Verlag, Berlin, 49 (2006).

  30. WG Schmidt
    «Selbstorganisation auf molekularer Ebene: Eine Herausforderung für Theorie und Simulation»
    Akademie Aktuell - Zeitschrift der Bayrischen Akademie der Wissenschaften 17, 56 (2006).

  31. WG Schmidt, A Hermann, F Fuchs, M Preuß
    «Large-Scale Simulations for Understanding Surface Optical Spectra»
    High Performance Computing in Science and Engineering '05,
    Springer-Verlag, Berlin, 73 (2005).

  32. M Preuß, K Seino, WG Schmidt
    «DNA Base Properties from First Principles Plane-Wave Calculations»
    High Performance Computing in Science and Engineering, Munich 2004,
    Springer-Verlag, Berlin, 349 (2004).

  33. WG Schmidt, K Seino, M Preuß, PH Hahn, F Bechstedt
    «Silicon Surfaces Functionalized with Organic Molecules: Uracil Adsorption as a Prototypical Example»
    Proceedings of the 2004 Symposium of the John von Neumann Institute for Computing, Jülich, 205 (2004).

  34. J Bernholc, M Buongiorno Nardelli, W Lu, V Meunier, WG Schmidt, S Wang, Q Zhao
    «Large-Scale Simulations of Advanced Materials and Nanoscale Devices»
    Proc. US Department of Defense High Performance Computing Users Group Conference 2003,
    IEEE Computer Society, Los Alamitos, 2 (2003).

  35. WG Schmidt, PH Hahn, K Seino, M Preuß, F Bechstedt
    «Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space Finite-Difference Calculations»
    High Performance Computing in Science and Engineering '03,
    Springer-Verlag, Berlin, 155 (2003).

  36. WG Schmidt, M Preuß, PH Hahn, K Seino, F Bechstedt
    «Optical Response of Semiconductor Surfaces and Molecules Calculated from First Principles»
    High Performance Computing in Science and Engineering, Munich 2002,
    Springer-Verlag, Berlin, 259 (2003).

  37. WG Schmidt, PH Hahn, F Bechstedt
    «Excitonic and Local-Field Effects in Optical Spectra from Real-Space Time-Domain Calculations»
    High Performance Computing in Science and Engineering '02,
    Springer-Verlag, Berlin, 133 (2003).

  38. WG Schmidt, PH Hahn, F Bechstedt
    «GaAs and InAs(001) Surface Structures from Large-scale Real-space Multigrid Calculations»
    High Performance Computing in Science and Engineering '01,
    Springer-Verlag, Berlin, 178 (2002).

  39. WG Schmidt, F Bechstedt, J Bernholc
    «Terrace and step contributions to the surface optical anisotropy of Si(001)»
    Proc. 25th Int. Conf. on the Physics of Semiconductors (ICPS-25),
    Springer-Verlag, Berlin, 299 (2001).

  40. WG Schmidt, S Mirbt, F Bechstedt
    «(2x4) and (4x2) reconstructions of GaAs(001): The surface phase diagram re-examined»
    Proc. 25th Int. Conf. on the Physics of Semiconductors (ICPS-25),
    Springer-Verlag, Berlin, 279 (2001).

  41. J Bernholc, EL Briggs, M Buongiorno Nardelli, JL Fattebert, M Ramamoorthy, WG Schmidt, DJ Sullivan
    «Large-scale, multilevel solutions of Kohn-Sham equations: methodology and applications»
    in: Multiscale Computational Methods in Chemistry and Physics,
    NATO Science Series Vol. 177: Computer & Systems Sciences (2001).

  42. F Bechstedt, B Adolph, WG Schmidt
    «Optical spectra of small semiconductor structures: ab initio calculations»
    Physics, Chemistry and Application of Nanostructures: Reviews and Short Notes to Nanomeeting '99
    World Scientific Publ., Singapore, 14 (1999).

  43. WG Schmidt, J Bernholc, F Bechstedt
    «InP(001)(2x4): A new type of dimer reconstruction»
    Proc. 24th Int. Conf. on the Physics of Semiconductors (ICPS-24),
    World Scientific Publ., Singapore, ISBN 981-02-4030-9 (CD), (1998).

  44. WG Schmidt, WS Verwoerd, RWN Nilen, SH Connel, DT Britton
    «Delocalized positrons in diamond: lifetime and momentum distribution»
    Proc. 23rd Int. Conf. on the Physics of Semiconductors (ICPS-23),
    World Scientific Publ., Singapore, 621 (1996).

  45. WG Schmidt, A Scholze, F Bechstedt
    «Diamond(111) Surface: geometry and electronic structure»
    Proc. 23rd Int. Conf. on the Physics of Semiconductors (ICPS-23),
    World Scientific Publ., Singapore, 851 (1996).

  46. PV Santos, B Koopmans, N Esser, WG Schmidt, F Bechstedt
    «Optical properties of ordered As-Monolayers on InP(110)»
    Proc. 23rd Int. Conf. on the Physics of Semiconductors (ICPS-23),
    World Scientific Publ., Singapore, 935 (1996).

  47. N Esser, AI Shkrebtii, C Springer, U Resch-Esser, W Richter, WG Schmidt, F Bechstedt
    «Atomic structure and optical anisotropy of As- and Sb-terminated GaAs(100)(2x4) surfaces»
    Proc. 23rd Int. Conf. on the Physics of Semiconductors (ICPS-23),
    World Scientific Publ., Singapore, 895 (1996).

  48. WG Schmidt, B Wenzien, F Bechstedt, T Schröter
    «Se/GaAs(110): Adsorption versus Exchange Reaction»
    Proc. 22nd Int. Conf. on the Physics of Semiconductors (ICPS-22),
    World Scientific Publ., Singapore, 553 (1995).

  49. WG Schmidt, B Wenzien, F Bechstedt
    «Ab-initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)»
    Proc. 4th Int. Conf. Formation of Semiconductor Interfaces (ICFSI-4),
    World Scientific Publ., Singapore, 219 (1994).

  50. WG Schmidt
    «Preliminary physical description of non-steady-state coal-dust explosions in an explosion gallery»
    CSIR Research Report ENER-C 91122, Pretoria, South Africa (1991).


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