317 Publications

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[317]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154
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[316]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., … Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, (124), 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116
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[315]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024
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[314]
2020 | Journal Article | LibreCat-ID: 17067
Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1). https://doi.org/10.1016/j.surfrep.2020.100480
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[313]
2020 | Journal Article | LibreCat-ID: 19190
Schmidt, F., Kozub, A., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., … Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4). https://doi.org/10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17070
Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., … Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h
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[311]
2020 | Journal Article | LibreCat-ID: 17068
Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., … Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14). https://doi.org/10.1103/physrevlett.124.146802
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[310]
2020 | Journal Article | LibreCat-ID: 19189
Badalov, S. V., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
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[309]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024
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[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483
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[307]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: $\mathrmTi^3+$ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402
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[306]
2019 | Journal Article | LibreCat-ID: 13429
Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/ab295c
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[305]
2019 | Journal Article | LibreCat-ID: 10014
Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., … Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5). https://doi.org/10.1103/PhysRevMaterials.3.054401
LibreCat | Files available | DOI | WoS
 
[304]
2019 | Journal Article | LibreCat-ID: 10015
Dues, C., Schmidt, W. G., & Sanna, S. (2019). Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859. https://doi.org/10.1021/acsomega.8b03271
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[303]
2019 | Journal Article | LibreCat-ID: 13401
Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., … Wolf, M. (2019). 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. Physical Review B, 99(15). https://doi.org/10.1103/physrevb.99.155107
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[302]
2019 | Journal Article | LibreCat-ID: 13365
Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2(4). https://doi.org/10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI
 
[301]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou, A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). Chemistry - A European Journal, 6787–6797. https://doi.org/10.1002/chem.201705921
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[300]
2018 | Journal Article | LibreCat-ID: 13405
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
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[299]
2018 | Journal Article | LibreCat-ID: 17065
Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (B), (256). https://doi.org/10.1002/pssb.201800314
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[298]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., & Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6). https://doi.org/10.1103/physrevmaterials.2.066002
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[297]
2018 | Journal Article | LibreCat-ID: 13413
Seino, K., Sanna, S., & Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104. https://doi.org/10.1016/j.susc.2017.10.005
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[296]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger, W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical Chemistry Letters, 6412–6420. https://doi.org/10.1021/acs.jpclett.8b02525
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[295]
2018 | Journal Article | LibreCat-ID: 13407
Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M., … Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286. https://doi.org/10.1039/c7cp04880g
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[294]
2018 | Journal Article | LibreCat-ID: 10012
Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb-InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (B). https://doi.org/10.1002/pssb.201800314
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[293]
2018 | Journal Article | LibreCat-ID: 10017
Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala, K., … Sanna, S. (2018). Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.2.103801
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[292]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., … Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19). https://doi.org/10.1103/physrevb.98.195204
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[291]
2018 | Journal Article | LibreCat-ID: 13410
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902
LibreCat | Files available | DOI | WoS
 
[290]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson, C. W., Lücke, A., Schmidt, W. G., Puppin, M., Rettig, L., Ernstorfer, R., & Wolf, M. (2018). Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition. Science, 821–825. https://doi.org/10.1126/science.aar4183
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[289]
2018 | Journal Article | LibreCat-ID: 13404
Braun, C., Gerstmann, U., & Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12). https://doi.org/10.1103/physrevb.98.121402
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[288]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11). https://doi.org/10.1103/physrevb.97.115135
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[287]
2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., … Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3). https://doi.org/10.1103/physrevb.97.035412
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[286]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., & Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16). https://doi.org/10.1103/physrevb.97.165421
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[285]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., … Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, 2890. https://doi.org/10.1038/s41467-018-05229-x
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[284]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053
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[283]
2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
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[282]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., … Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 10021
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401
LibreCat | Files available | DOI | WoS
 
[280]
2017 | Journal Article | LibreCat-ID: 7481
Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21). https://doi.org/10.1088/1361-648x/aa6b2a
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[279]
2017 | Journal Article | LibreCat-ID: 13418
Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d
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[278]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812
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[277]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310
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[276]
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23). https://doi.org/10.1103/physrevb.96.235206
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[275]
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13426
Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., … Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 10023
Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317
LibreCat | Files available | DOI | WoS
 
[272]
2017 | Journal Article | LibreCat-ID: 13415
Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13422
Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761. https://doi.org/10.1002/jcc.24798
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989
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[269]
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. https://doi.org/10.1103/physrevb.95.155310
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[268]
2017 | Journal Article | LibreCat-ID: 13423
Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., … Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 13416
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406
LibreCat | Files available | DOI | WoS
 
[266]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., … Zhang, H. (2016). Vibrational properties ofLiNb1−xTaxO3mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
LibreCat | DOI
 
[265]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., & Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., & Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24). https://doi.org/10.1103/physrevb.93.241407
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[263]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, H. W., Oh, D. M., Wippermann, S., & Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814. https://doi.org/10.1021/acsnano.5b05925
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[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M., … Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20). https://doi.org/10.1103/physrevb.94.205431
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[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., … Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704
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[260]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K., … Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B. https://doi.org/10.1103/physrevb.93.125412
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[259]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., … Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13477
Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., … Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
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[257]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W., … Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355. https://doi.org/10.1002/anie.201508404
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[256]
2016 | Journal Article | LibreCat-ID: 10024
Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7). https://doi.org/10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[255]
2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., Esser, N., Wippermann, S., & Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7). https://doi.org/10.1103/physrevb.94.075417
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[254]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., & Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937. https://doi.org/10.1021/acs.jpcc.6b01956
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[253]
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M., … Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19). https://doi.org/10.1103/physrevb.93.195407
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[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., … Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27. https://doi.org/10.1088/0957-4484/27/2/025704
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[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H., … Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902. https://doi.org/10.1039/c6cp05661j
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[250]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
LibreCat | Files available | DOI | WoS
 
[249]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., Dues, C., & Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 145–150. https://doi.org/10.1016/j.commatsci.2015.03.025
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[248]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., … Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., & Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry, 36(21–22), 1672–1685. https://doi.org/10.1002/jcc.23983
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., & Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.094109
LibreCat | DOI
 
[245]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. https://doi.org/10.1103/physrevb.91.035302
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281. https://doi.org/10.1016/j.susc.2015.01.013
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D., … Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953. https://doi.org/10.1021/acs.jpcc.5b03816
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., … Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.035302
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, H., Rauls, E., & Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265. https://doi.org/10.1016/j.susc.2015.03.007
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., & Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238. https://doi.org/10.1016/j.ica.2015.03.015
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38). https://doi.org/10.1088/0953-8984/27/38/385402
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[237]
2015 | Journal Article | LibreCat-ID: 10029
Braun, C., Sanna, S., & Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C, 9342–9346. https://doi.org/10.1021/acs.jpcc.5b00894
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 10031
Li, Y., Schmidt, W. G., & Sanna, S. (2015). Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. https://doi.org/10.1103/physrevb.91.174106
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., … Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8). https://doi.org/10.1103/physrevb.92.085426
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 10032
Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt, W. G. (2015). Raman scattering efficiency inLiTaO3andLiNbO3crystals. Physical Review B. https://doi.org/10.1103/physrevb.91.224302
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., & Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236. https://doi.org/10.1016/j.susc.2015.07.020
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., & Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B, 119, 6481–6491. https://doi.org/10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., & Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783. https://doi.org/10.1039/c4cp05271d
LibreCat | DOI
 
[230]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., & Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16). https://doi.org/10.1103/physrevb.89.165431
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 13514
Li, Y., Schmidt, W. G., & Sanna, S. (2014). IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B, 89(9). https://doi.org/10.1103/physrevb.89.094111
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10035
Li, Y., Sanna, S., & Schmidt, W. G. (2014). Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. https://doi.org/10.1063/1.4883737
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., & Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C, 118, 29911–29918. https://doi.org/10.1021/jp509663s
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., & Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry, 35(29–30), 2146–2161. https://doi.org/10.1002/jcc.23740
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., Hölscher, R., & Schmidt, W. G. (2014). Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, R., Schmidt, W. G., & Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220. https://doi.org/10.1021/jp502936f
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13509
Oh, D. M., Wippermann, S., Schmidt, W. G., & Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15). https://doi.org/10.1103/physrevb.90.155432
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., & Kühnle, A. (2014). Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7). https://doi.org/10.1103/physrevb.89.075403
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, S., Schmidt, W. G., & Thissen, P. (2014). Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). The Journal of Physical Chemistry C, 118, 8007–8013. https://doi.org/10.1021/jp500170t
LibreCat | DOI
 
[219]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., … Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602. https://doi.org/10.1103/physrevlett.111.149602
LibreCat | DOI
 
[218]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., … Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics, 447, 63–68. https://doi.org/10.1080/00150193.2013.821893
LibreCat | DOI
 
[217]
2013 | Journal Article | LibreCat-ID: 13525
Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B, 87(19). https://doi.org/10.1103/PhysRevB.87.195208
LibreCat | Files available | DOI | WoS
 
[216]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., … Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B, 88. https://doi.org/10.1103/physrevb.88.115422
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., … Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm, 15(21). https://doi.org/10.1039/c2ce26388b
LibreCat | DOI
 
[214]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., … Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Cham: Springer. https://doi.org/10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[213]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science, 617, 242–248. https://doi.org/10.1016/j.susc.2013.08.003
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. Journal of Computational Chemistry, 34, 1035–1045. https://doi.org/10.1002/jcc.23230
LibreCat | DOI
 
[211]
2013 | Journal Article | LibreCat-ID: 13523
Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., & Thissen, P. (2013). Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials, 23, 3471–3477. https://doi.org/10.1002/adfm.201202808
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., … Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters, 110(13). https://doi.org/10.1103/physrevlett.110.136803
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85. https://doi.org/10.1080/00150193.2013.821904
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, A., Rohrmüller, M., Schmidt, W. G., & Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry, 35(1–2), 1–17. https://doi.org/10.1002/jcc.23449
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser, N., … Goldhahn, R. (2013). Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B, 87(19). https://doi.org/10.1103/physrevb.87.195210
LibreCat | DOI
 
[206]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., Sanna, S., & Schmidt, W. G. (2012). Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B, 86(12). https://doi.org/10.1103/physrevb.86.125410
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., Rauls, E., & Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter, 24. https://doi.org/10.1088/0953-8984/24/19/195503
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski, A., … Horn-von Hoegen, M. (2012). Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters, 109(18). https://doi.org/10.1103/physrevlett.109.186101
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H., … Kühnle, A. (2012). Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B, 86(7). https://doi.org/10.1103/physrevb.86.075468
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2012). Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B, 86(6). https://doi.org/10.1103/physrevb.86.064201
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., & Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16). https://doi.org/10.1103/physrevb.85.165202
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., Sanna, S., & Schmidt, W. G. (2012). Adsorption of OH and H at the LiNbO3(0001) surface. Physica Status Solidi (C), 9(6), 1361–1365. https://doi.org/10.1002/pssc.201100534
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., & Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. Physica Status Solidi (B), 249(2), 343–359. https://doi.org/10.1002/pssb.201100457
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., & Schmidt, W. G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 59(9), 1925–1928. https://doi.org/10.1109/tuffc.2012.2408
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., & Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society, 134, 8869–8874. https://doi.org/10.1021/ja300270w
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13821
Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., & Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. Physica Status Solidi (C), 9(10–11), 1968–1973. https://doi.org/10.1002/pssc.201200198
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., & Witte, G. (2012). Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C, 116, 24098–24106. https://doi.org/10.1021/jp307316r
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, A., Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2012). Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, 59(9), 1929–1933. https://doi.org/10.1109/tuffc.2012.2409
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Schmidt, W. G., Pertram, T., & Wandelt, K. (2012). Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science, 606, 1120–1125. https://doi.org/10.1016/j.susc.2012.03.010
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., & Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). Surface Science, 606, 902–907. https://doi.org/10.1016/j.susc.2012.01.018
LibreCat | DOI
 
[191]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., Rashidi, M., Lengauer, T., Rauls, E., Schmidt, W. G., Knör, G., … Koch, R. (2011). Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B, 83(16). https://doi.org/10.1103/physrevb.83.165416
LibreCat | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, W. G., Babilon, M., Thierfelder, C., Sanna, S., & Wippermann, S. (2011). Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115416
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., Landmann, M., Rauls, E., Machhadani, H., Sakr, S., Tchernycheva, M., … As, D. J. (2011). Band offsets in cubic GaN/AlN superlattices. Physical Review B, 83(19). https://doi.org/10.1103/physrevb.83.195301
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 58(9), 1751–1756. https://doi.org/10.1109/tuffc.2011.2012
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., Schmidt, W. G., & Rauls, E. (2011). Group-VII point defects in ZnSe. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115201
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., Ferraz, A. C., Schmidt, W. G., & Miotto, R. (2011). Driving forces for the adsorption of cyclopentene on InP(001). Surface Science, 605, 824–830. https://doi.org/10.1016/j.susc.2011.01.027
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., Witte, M., Blankenburg, S., Rauls, E., & Schmidt, W. G. (2011). Methane adsorption on graphene from first principles including dispersion interaction. Surface Science, 605, 746–749. https://doi.org/10.1016/j.susc.2011.01.012
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2011). Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B, 84(6). https://doi.org/10.1103/physrevb.84.064126
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, S., Schöfberger, W., Rashidi, M., Lengauer, T., Klappenberger, F., Diller, K., … Koch, R. (2011). Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano, 5(8), 6480–6486. https://doi.org/10.1021/nn201708c
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., & Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B, 83(5). https://doi.org/10.1103/physrevb.83.054112
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13561
Berth, G., Hahn, W., Wiedemeier, V., Zrenner, A., Sanna, S., & Schmidt, W. G. (2011). Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics, 420, 44–48. https://doi.org/10.1080/00150193.2011.594774
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., … Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters, 106(19). https://doi.org/10.1103/physrevlett.106.196101
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., … Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials, 33, 1041–1044. https://doi.org/10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13822
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics, 419, 1–8. https://doi.org/10.1080/00150193.2011.594396
LibreCat | DOI
 
[177]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2010). Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B, 82(9). https://doi.org/10.1103/physrevb.82.094110
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., Wiebe, J., & Schmidt, W. G. (2010). Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth, 312, 2892–2895. https://doi.org/10.1016/j.jcrysgro.2010.07.027
LibreCat | DOI
 
[175]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., Greulich-Weber, S., As, D. J., Mietze, C., Son, N. T., Hemmingsson, C., … Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. Physica Status Solidi (B), 247(7), 1728–1731. https://doi.org/10.1002/pssb.200983582
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2010). Ab initio investigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A. V., Sanna, S., & Schmidt, W. G. (2010). First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science, 49(4), 895–898. https://doi.org/10.1016/j.commatsci.2010.06.043
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., Chandola, S., Hinrichs, K., Gensch, M., Cobet, C., Wippermann, S., … Esser, N. (2010). Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy. Physica Status Solidi (B), 247(8), 2033–2039. https://doi.org/10.1002/pssb.200983961
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2010). Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B, 81(12). https://doi.org/10.1103/physrevb.81.125401
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2010). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder, C., & Schmidt, W. G. (2010). First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B, 82(11). https://doi.org/10.1103/physrevb.82.115402
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum, 645648, 403–406. https://doi.org/10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters, 1, 3266–3270. https://doi.org/10.1021/jz101389u
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13833
Sanna, S., & Schmidt, W. G. (2010). Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B, 81(21). https://doi.org/10.1103/physrevb.81.214116
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13838
Sanna, S., & Schmidt, W. G. (2010). GaN growth on LiNbO3 (0001) - a first-principles simulation. Physica Status Solidi (C), 7(7–8), 2272–2274. https://doi.org/10.1002/pssc.200983649
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? Physica Status Solidi C, 7(2), 362–365. https://doi.org/10.1002/pssc.200982473
LibreCat | Files available | DOI | WoS
 
[163]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann, S., & Schmidt, W. G. (2010). Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters, 105(12). https://doi.org/10.1103/physrevlett.105.126102
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13834
Sanna, S., & Schmidt, W. G. (2010). GaN/LiNbO3 (0001) interface formation calculated from first-principles. Applied Surface Science, 256, 5740–5743. https://doi.org/10.1016/j.apsusc.2010.03.098
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg, S., & Schmidt, W. G. (2010). Temperature dependent stability of self-assembled molecular rows. Physica Status Solidi (C), 7(2), 415–417. https://doi.org/10.1002/pssc.200982460
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, U., Rohrmüller, M., Mauri, F., & Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. Physica Status Solidi (C), 7(2), 157–160. https://doi.org/10.1002/pssc.200982462
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K., Gensch, M., … McGilp, J. F. (2010). Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. Physica Status Solidi (C), 7(2), 133–136. https://doi.org/10.1002/pssc.200982413
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., … Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B, 80(20). https://doi.org/10.1103/physrevb.80.205205
LibreCat | DOI
 
[156]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, S., Schmidt, W. G., Frauenheim, T., & Gerstmann, U. (2009). Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B, 80(10). https://doi.org/10.1103/physrevb.80.104120
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., Posner, R., Pohl, K., Thierfelder, C., Grundmeier, G., Blankenburg, S., & Schmidt, W. G. (2009). Water adsorption on hydrogenated Si(111) surfaces. Surface Science, 603, 60–64. https://doi.org/10.1016/j.susc.2008.10.030
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter, 404, 4742–4744. https://doi.org/10.1016/j.physb.2009.08.123
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, R., Favero, P., Schmidt, W. G., Miotto, R., Braun, W., Richter, W., … Vogt, P. (2009). Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B, 80(12). https://doi.org/10.1103/physrevb.80.125303
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., Hinrichs, K., Gensch, M., Esser, N., Wippermann, S., Schmidt, W. G., … McGilp, J. F. (2009). Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters, 102(22). https://doi.org/10.1103/physrevlett.102.226805
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen. Physical Review B, 79(4). https://doi.org/10.1103/physrevb.79.045412
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum, 615617, 343–346. https://doi.org/10.4028/www.scientific.net/msf.615-617.343
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C, 113, 12653–12657. https://doi.org/10.1021/jp902337p
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles. The Journal of Physical Chemistry C, 113, 5690–5699. https://doi.org/10.1021/jp810581s
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2009). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., Grundmeier, G., Wippermann, S., & Schmidt, W. G. (2009). Water adsorption on the α-Al2O3(0001) surface. Physical Review B, 80(24). https://doi.org/10.1103/physrevb.80.245403
LibreCat | DOI
 
[143]
2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S., & Schmidt, W. G. (2009). Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions. Journal of Physics: Condensed Matter, 21. https://doi.org/10.1088/0953-8984/21/18/185001
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[140]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., Dijkstra, S. J., & Schmidt, W. G. (2008). Atomic structure and energetics of thec-GaN(001) surface. Physical Review B, 78(11). https://doi.org/10.1103/physrevb.78.113302
LibreCat | DOI
 
[139]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., Schmidt, W. G., & Schwerdtfeger, P. (2008). Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects. Physical Review Letters, 100(20). https://doi.org/10.1103/physrevlett.100.207403
LibreCat | DOI
 
[138]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, W. G., Albrecht, M., Wippermann, S., Blankenburg, S., Rauls, E., Fuchs, F., … Hermann, A. (2008). LiNbO3ground- and excited-state properties from first-principles calculations. Physical Review B, 77. https://doi.org/10.1103/physrevb.77.035106
LibreCat | DOI
 
[137]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2008). Theoretical study of the localization of excess electrons at the surface of ice. Journal of Physics: Condensed Matter, 20. https://doi.org/10.1088/0953-8984/20/22/225003
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., & Schmidt, W. G. (2008). Water adsorption on clean Ni(111) and p(2×2)-Ni(111)-O surfaces calculated from first principles. Physical Review B, 78(23). https://doi.org/10.1103/physrevb.78.235439
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, M., Cobet, C., Esser, N., Fuchs, F., Bechstedt, F., Goldhahn, R., … Schaff, W. (2008). GaN and InN conduction-band states studied by ellipsometry. Physical Review B, 77(11). https://doi.org/10.1103/physrevb.77.115120
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., Koch, N., & Schmidt, W. G. (2008). Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects. Physical Review Letters, 100(10). https://doi.org/10.1103/physrevlett.100.106802
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., & Schmidt, W. G. (2008). Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array. Surface Science, 603, 247–250. https://doi.org/10.1016/j.susc.2008.11.013
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., & Schmidt, W. G. (2008). Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110). Journal of Physical Chemistry C, 112, 11490–11494. https://doi.org/10.1021/jp8037297
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2008). DFT calculations of adenine adsorption on coin metal (110) surfaces. Surface Science, 602, 2170–2174. https://doi.org/10.1016/j.susc.2008.04.029
LibreCat | DOI
 
[130]
2008 | Journal Article | LibreCat-ID: 13675
Lange, B., & Schmidt, W. G. (2008). Ammonia adsorption on Cl/Si(001): First-principles calculations. Surface Science, 602, 1207–1211. https://doi.org/10.1016/j.susc.2008.01.024
LibreCat | DOI
 
[129]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., Seino, K., Bechstedt, F., Wippermann, S., Schmidt, W. G., Calzolari, A., & Nardelli, M. B. (2007). Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance. Physical Review Letters, 98(2). https://doi.org/10.1103/physrevlett.98.026105
LibreCat | DOI
 
[128]
2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., & Schmidt, W. G. (2007). Ethanol adsorbed on ice: A first-principles study. Physical Review B, 76(19). https://doi.org/10.1103/physrevb.76.195426
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., & Schmidt, W. G. (2007). Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer. Physical Review Letters, 99(19). https://doi.org/10.1103/physrevlett.99.196107
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S., & Schmidt, W. G. (2007). Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110). Nanotechnology, 18. https://doi.org/10.1088/0957-4484/18/42/424030
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., Schmidt, W. G., Calzolari, A., Nardelli, M. B., Stekolnikov, A. A., Seino, K., & Bechstedt, F. (2007). Quantum conductance of In nanowires on Si(111) from first principles calculations. Surface Science, 4045–4047. https://doi.org/10.1016/j.susc.2007.04.053
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., Lu, W., Nakhmanson, S. M., Hahn, P. H., Meunier, V., Buongiorno Nardelli, M., & Schmidt, W. G. (2007). Atomic scale design of nanostructures. Molecular Physics, 147–156. https://doi.org/10.1080/00268970701189186
LibreCat | DOI
 
[123]
2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., & Schmidt, W. G. (2006). Adsorption of phenylglycine on copper: Density functional calculations. Physical Review B, 74(15). https://doi.org/10.1103/physrevb.74.155419
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B, 74(4). https://doi.org/10.1103/physrevb.74.045422
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2006). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., Willig, F., Hahn, P. H., & Schmidt, W. G. (2006). Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface. Physical Review B, 74(24). https://doi.org/10.1103/physrevb.74.245307
LibreCat | DOI
 
[119]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., Miotto, R., Bechstedt, F., Rada, T., Richardson, N. V., & Schmidt, W. G. (2006). Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS. Physical Review B, 74(11). https://doi.org/10.1103/physrevb.74.115402
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., Hermann, A., & Schmidt, W. G. (2006). Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Physical Review B, 73(23). https://doi.org/10.1103/physrevb.73.235429
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., Bechstedt, F., Schmidt, W. G., Sochos, J., Schröter, B., & Richter, W. (2006). Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS. Physical Review B, 74(23). https://doi.org/10.1103/physrevb.74.235406
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, W. G., Hermann, A., Fuchs, F., & Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530. https://doi.org/10.1016/j.cap.2005.11.069
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., Bechstedt, F., & Schmidt, W. G. (2006). Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Physical Review B, 73(20). https://doi.org/10.1103/physrevb.73.205101
LibreCat | DOI
 
[114]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, W. G., Seino, K., Preuss, M., Hermann, A., Ortmann, F., & Bechstedt, F. (2006). Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. Applied Physics A, 85, 387–397. https://doi.org/10.1007/s00339-006-3691-0
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13693
Schmidt, W. G., & Seino, K. (2006). Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping. Current Applied Physics, 6, 331–333. https://doi.org/10.1016/j.cap.2005.11.012
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Schmidt, W. G., & Ohtake, A. (2006). Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions. Physical Review B, 73(3). https://doi.org/10.1103/physrevb.73.035317
LibreCat | DOI
 
[111]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2005). Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110). Physical Review Letters, 94. https://doi.org/10.1103/physrevlett.94.236102
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13708
Töben, L., Gundlach, L., Ernstorfer, R., Eichberger, R., Hannappel, T., Willig, F., … Schmidt, W. G. (2005). Femtosecond Transfer Dynamics of Photogenerated Electrons at a Surface Resonance of Reconstructed InP(100). Physical Review Letters, 94, 067601. https://doi.org/10.1103/physrevlett.94.067601
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., Seino, K., Hahn, P. H., & Schmidt, W. G. (2005). Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245114
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13704
Seino, K., & Schmidt, W. G. (2005). Conformation-selective adsorption of 2,3-butanediol on Si(001). Surface Science, 191–196. https://doi.org/10.1016/j.susc.2005.04.029
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Schmidt, W. G., Seino, K., Preuss, M., Bechstedt, F., & Bernholc, J. (2005). Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding. Physical Review Letters, 94, 037404. https://doi.org/10.1103/physrevlett.94.037404
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Schmidt, W. G., & Bechstedt, F. (2005). Attracted by Long-Range Electron Correlation: Adenine on Graphite. Physical Review Letters, 95(18). https://doi.org/10.1103/physrevlett.95.186101
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., Rakel, M., Cobet, C., Schmidt, W. G., Braun, W., & Cardona, M. (2005). VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations. Physica Status Solidi (B), 242(13), 2601–2609. https://doi.org/10.1002/pssb.200541315
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.195209
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13698
Schmidt, W. G. (2005). Calculation of reflectance anisotropy for semiconductor surface exploration. Physica Status Solidi (B), 242(13), 2751–2764. https://doi.org/10.1002/pssb.200541112
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations. The Journal of Physical Chemistry B, 109, 17649–17653. https://doi.org/10.1021/jp0501087
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Optical response ofπ-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.153311
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2005). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2005). Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN. Physica Status Solidi (B), 242(13), 2720–2728. https://doi.org/10.1002/pssb.200541128
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Understanding the optical anisotropy of oxidized Si(001) surfaces. Physical Review B, 72(7). https://doi.org/10.1103/physrevb.72.075353
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response. The Journal of Physical Chemistry B, 109, 7928–7933. https://doi.org/10.1021/jp0500182
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, A., Kocán, P., Seino, K., Schmidt, W. G., & Koguchi, N. (2004). Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase. Physical Review Letters, 93, 266101. https://doi.org/10.1103/physrevlett.93.266101
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., Schmidt, W. G., Seino, K., & Bechstedt, F. (2004). Methylchloride adsorbed on Si(001): an ab initio study. Applied Surface Science, 234, 155–161. https://doi.org/10.1016/j.apsusc.2004.05.041
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., & Bechstedt, F. (2004). Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. Journal of Computational Chemistry, 25(1), 112–122. https://doi.org/10.1002/jcc.10372
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13711
Seino, K., & Schmidt, W. G. (2004). H2O on Si(001): surface optical anisotropy from first-principles calculations. Surface Science, 571(157), 157–160. https://doi.org/10.1016/j.susc.2004.08.012
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G., … Bernholc, J. (2004). Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy. Applied Surface Science, 234, 302–306. https://doi.org/10.1016/j.apsusc.2004.05.114
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R., … Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, S4323–S4334. https://doi.org/10.1088/0953-8984/16/39/007
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection. Physical Review Letters, 93(3). https://doi.org/10.1103/physrevlett.93.036101
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., Pulci, O., Sole, R. D., Marini, A., Hahn, P., Schmidt, W. G., & Bechstedt, F. (2004). The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra. Journal of Physics: Condensed Matter, 16, S4313–S4322. https://doi.org/10.1088/0953-8984/16/39/006
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2004). Methyl Chloride Adsorption on Si(001)−Electronic Structure. The Journal of Physical Chemistry B, 108, 7809–7813. https://doi.org/10.1021/jp049661z
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, F., Lu, W., Wang, S., & Bernholc, J. (2004). Calculation of surface optical properties: from qualitative understanding to quantitative predictions. Thin Solid Films, 455456, 764–771. https://doi.org/10.1016/j.tsf.2003.11.263
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13714
Zeiser, A., Bücking, N., Götte, J., Förstner, J., Hahn, P., Schmidt, W. G., & Knorr, A. (2004). Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states. Physica Status Solidi (B), 241(12), R60–R62. https://doi.org/10.1002/pssb.200409060
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Organic modification of surface electronic properties: A first-principles study of uracil on Si(001). Physical Review B, 69, 245309. https://doi.org/10.1103/physrevb.69.245309
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 13721
Seino, K., & Schmidt, W. G. (2004). Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions. Surface Science, 548, 183–186. https://doi.org/10.1016/j.susc.2003.11.002
LibreCat | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13727
Wang, S., Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Nanowire-induced optical anisotropy of the Si(111)-In surface. Physical Review B, 68, 035329. https://doi.org/10.1103/physrevb.68.035329
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, W. G., Glutsch, S., Hahn, P. H., & Bechstedt, F. (2003). EfficientO(N2)method to solve the Bethe-Salpeter equation. Physical Review B, 67, 085307. https://doi.org/10.1103/physrevb.67.085307
LibreCat | DOI
 
[81]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., Del Sole, R., Glutsch, S., Hahn, P. H., Pulci, O., & Schmidt, W. G. (2003). Many-body and overlayer effects on surface optical properties. Physica Status Solidi (B), 240(3), 469–479. https://doi.org/10.1002/pssb.200303827
LibreCat | DOI
 
[80]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., Schmidt, W. G., Bechstedt, F., Pulci, O., & Del Sole, R. (2003). P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations. Physical Review B, 68, 033311. https://doi.org/10.1103/physrevb.68.033311
LibreCat | DOI
 
[79]
2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., & Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. Surface Review and Letters, 10(2–3), 163–167. https://doi.org/10.1142/s0218625x03004913
LibreCat | DOI
 
[78]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2003). Chemisorption of pyrrole and polypyrrole on Si(001). Physical Review B, 66, 235323. https://doi.org/10.1103/physrevb.66.235323
LibreCat | DOI
 
[77]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., Tsukamoto, S., Ohtake, A., Koguchi, N., Orr, B. G., Schmidt, W. G., & Bernholc, J. (2003). Gallium-rich reconstructions on GaAs(001). Physica Status Solidi (B), 240(1), 91–98. https://doi.org/10.1002/pssb.200301885
LibreCat | DOI
 
[76]
2003 | Journal Article | LibreCat-ID: 13729
Schmidt, W. G., & Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226. https://doi.org/10.1142/s0218625x03004901
LibreCat | DOI
 
[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2003). Chemisorption of pyrrole (C4H4NH) on Si(001) calculated from first-principles. Surface Science, 532535, 988–992. https://doi.org/10.1016/s0039-6028(03)00159-6
LibreCat | DOI
 
[74]
2003 | Journal Article | LibreCat-ID: 13725
Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface. Physical Review B, 68, 115327. https://doi.org/10.1103/physrevb.68.115327
LibreCat | DOI
 
[73]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., Schmidt, W. G., Preuss, M., & Bechstedt, F. (2003). Uracil Adsorbed on Si(001):  Structure and Energetics. The Journal of Physical Chemistry B, 107, 5031–5035. https://doi.org/10.1021/jp0342531
LibreCat | DOI
 
[72]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., Mendoza, B. S., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2003). Layer-by-layer analysis of surface reflectance anisotropy in semiconductors. Physical Review B, 68, 041310(R). https://doi.org/10.1103/physrevb.68.041310
LibreCat | DOI
 
[71]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, W. G., Hahn, P. H., Bechstedt, F., Esser, N., Vogt, P., Wange, A., & Richter, W. (2003). InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure. Physical Review Letters, 90(12), 126101. https://doi.org/10.1103/physrevlett.90.126101
LibreCat | DOI
 
[70]
2002 | Journal Article | LibreCat-ID: 13739
Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. Applied Physics A: Materials Science & Processing, 75, 89–99. https://doi.org/10.1007/s003390101058
LibreCat | DOI
 
[69]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, W. G., Bechstedt, F., Fleischer, K., Cobet, C., Esser, N., Richter, W., … Onida, G. (2002). GaAs(001): Surface Structure and Optical Properties. Physica Status Solidi (A), 188(4), 1401–1409. https://doi.org/10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1
LibreCat | DOI
 
[68]
2002 | Journal Article | LibreCat-ID: 13742
Bechstedt, F., Schmidt, W. G., & Hahn, P. H. (2002). Towards a Complete Many-Body Description: Optical Response of Real Surfaces. Physica Status Solidi (A), 188(4), 1383–1392. https://doi.org/10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g
LibreCat | DOI
 
[67]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63, 045322. https://doi.org/10.1103/physrevb.63.045322
LibreCat | DOI
 
[66]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., Lüdge, K., Vogt, P., Esser, N., Schmidt, W. G., Richter, W., & Bechstedt, F. (2002). First-principles study of InP and GaP(001) surfaces. Computational Materials Science, 32–37. https://doi.org/10.1016/s0927-0256(01)00161-6
LibreCat | DOI
 
[65]
2002 | Journal Article | LibreCat-ID: 13755
Lu, W., Schmidt, W. G., Briggs, E. L., & Bernholc, J. (2002). Optical Anisotropy of theSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model. Physical Review Letters, 85(20), 4381–4384. https://doi.org/10.1103/physrevlett.85.4381
LibreCat | DOI
 
[64]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, W. G., Bechstedt, F., Lu, W., & Bernholc, J. (2002). Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001). Physical Review B, 66, 0855334. https://doi.org/10.1103/physrevb.66.085334
LibreCat | DOI
 
[63]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). Structure and energetics of Ga-rich GaAs() surfaces. Surface Science, 507510, 406–410. https://doi.org/10.1016/s0039-6028(02)01278-5
LibreCat | DOI
 
[62]
2002 | Journal Article | LibreCat-ID: 13749
Paget, D., Garreau, Y., Sauvage, M., Chiaradia, P., Pinchaux, R., & Schmidt, W. G. (2002). X-ray diffraction analysis of the gallium-rich surface of GaAs(001). Physical Review B, 64, 161305(R). https://doi.org/10.1103/physrevb.64.161305
LibreCat | DOI
 
[61]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties. Applied Surface Science, 190, 264–268. https://doi.org/10.1016/s0169-4332(01)00862-5
LibreCat | DOI
 
[60]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2002). Bulk Excitonic Effects in Surface Optical Spectra. Physical Review Letters, 88(1). https://doi.org/10.1103/physrevlett.88.016402
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13745
Onida, G., Schmidt, W. G., Pulci, O., Palummo, M., Marini, A., Hogan, C., & Del Sole, R. (2002). Theory for Modeling the Optical Properties of Surfaces. Physica Status Solidi (A), 188(4), 1233–1242. https://doi.org/10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13753
Pulci, O., Schmidt, W. G., & Bechstedt, F. (2001). Structure and Energetics of P-rich GaP(001) Surfaces. Physica Status Solidi (A), 184(1), 105–110. https://doi.org/10.1002/1521-396x(200103)184:1<105::aid-pssa105>3.0.co;2-d
LibreCat | DOI
 
[57]
2001 | Journal Article | LibreCat-ID: 13847
Hingerl, K., Balderas-Navarro, R. ., Bonanni, A., Tichopadek, P., & Schmidt, W. G. (2001). On the origin of resonance features in reflectance difference data of silicon. Applied Surface Science, 175176, 769–776. https://doi.org/10.1016/s0169-4332(01)00114-3
LibreCat | DOI
 
[56]
2001 | Journal Article | LibreCat-ID: 13849
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2001). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63. https://doi.org/10.1103/physrevb.63.045322
LibreCat | DOI
 
[55]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., Schmidt, W. G., Cobet, C., Fleischer, K., Shkrebtii, A. I., Fimland, B. O., & Richter, W. (2001). Atomic structure and optical anisotropy of III–V(001) surfaces. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 19(5). https://doi.org/10.1116/1.1394730
LibreCat | DOI
 
[54]
2000 | Journal Article | LibreCat-ID: 13758
Frisch, A. M., Vogt, P., Visbeck, S., Hannappel, T., Willig, F., Braun, W., … Esser, N. (2000). Angle Resolved Photoemission Spectroscopy of the InP(001) surface. Applied Surface Science, 166, 224–230. https://doi.org/10.1016/s0169-4332(00)00431-1
LibreCat | DOI
 
[53]
2000 | Journal Article | LibreCat-ID: 13760
Schmidt, W. G., Esser, N., Frisch, A. M., Vogt, P., Bernholc, J., Bechstedt, F., … Richter, W. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum ofInP(001)(2×4). Physical Review B, 61, R16335–R16338. https://doi.org/10.1103/physrevb.61.r16335
LibreCat | DOI
 
[52]
2000 | Journal Article | LibreCat-ID: 13759
Schmidt, W. G., Mirbt, S., & Bechstedt, F. (2000). Surface phase diagram of (2×4) and (4×2) reconstructions of GaAs(001). Physical Review B, 62(12), 8087–8091. https://doi.org/10.1103/physrevb.62.8087
LibreCat | DOI
 
[51]
2000 | Journal Article | LibreCat-ID: 13761
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 18(4). https://doi.org/10.1116/1.1305289
LibreCat | DOI
 
[50]
2000 | Journal Article | LibreCat-ID: 13762
Schmidt, W. G., & Bernholc, J. (2000). Step-induced optical anisotropy of Si(111):H surfaces. Physical Review B, 61(11), 7604–7608. https://doi.org/10.1103/physrevb.61.7604
LibreCat | DOI
 
[49]
2000 | Book Chapter | LibreCat-ID: 13763
Bernholc, J., Briggs, E. L., Bungaro, C., Buongiorno Nardelli, M., Fattebert, J.-L., Rapcewicz, K., … Zhao, Q. (2000). Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport. In Computer Simulation of Materials at Atomic Level (Vol. 1, pp. 685–701). physica status solidi (b). https://doi.org/10.1002/3527603107.ch33
LibreCat | DOI
 
[48]
2000 | Journal Article | LibreCat-ID: 13756
Pulci, O., Lüdge, K., Schmidt, W. G., & Bechstedt, F. (2000). First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces. Surface Science, 464, 272–282. https://doi.org/10.1016/s0039-6028(00)00729-9
LibreCat | DOI
 
[47]
2000 | Journal Article | LibreCat-ID: 13757
Schmidt, W. G., Bernholc, J., & Bechstedt, F. (2000). (001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures. Applied Surface Science, 166, 179–184. https://doi.org/10.1016/s0169-4332(00)00406-2
LibreCat | DOI
 
[46]
1999 | Journal Article | LibreCat-ID: 13765
Schmidt, W. G., FATTEBERT, J. L., BERNHOLC, J., & BECHSTEDT, F. (1999). SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001). Surface Review and Letters, 6(6), 1159–1165. https://doi.org/10.1142/s0218625x99001281
LibreCat | DOI
 
[45]
1999 | Journal Article | LibreCat-ID: 13766
Bechstedt, F., Pulci, O., & Schmidt, W. G. (1999). Theoretical Aspects of the Optical Response of Semiconductor Surfaces. Physica Status Solidi (A), 175(5), 5–16. https://doi.org/10.1002/(sici)1521-396x(199909)175:1<5::aid-pssa5>3.0.co;2-9
LibreCat | DOI
 
[44]
1999 | Journal Article | LibreCat-ID: 13767
Esser, N., Schmidt, W. G., Bernholc, J., Frisch, A. M., Vogt, P., Zorn, M., … Visbeck, S. (1999). GaP(001) and InP(001): Reflectance anisotropy and surface geometry. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 17(4). https://doi.org/10.1116/1.590810
LibreCat | DOI
 
[43]
1999 | Journal Article | LibreCat-ID: 13768
Frisch, A. M., Schmidt, W. G., Bernholc, J., Pristovsek, M., Esser, N., & Richter, W. (1999). (2×4)GaP(001) surface: Atomic structure and optical anisotropy. Physical Review B, 60(4), 2488–2494. https://doi.org/10.1103/physrevb.60.2488
LibreCat | DOI
 
[42]
1999 | Journal Article | LibreCat-ID: 13764
Bechstedt, F., Adolph, B., & Schmidt, W. G. (1999). Ab initio calculation of linear and nonlinear optical properties of semiconductor structures. Brazilian Journal of Physics, 29(4). https://doi.org/10.1590/s0103-97331999000400007
LibreCat | DOI
 
[41]
1999 | Journal Article | LibreCat-ID: 13769
Schmidt, W. G., Briggs, E. L., Bernholc, J., & Bechstedt, F. (1999). Structural fingerprints in the reflectance anisotropy spectra ofInP(001)(2×4)surfaces. Physical Review B, 59(3), 2234–2239. https://doi.org/10.1103/physrevb.59.2234
LibreCat | DOI
 
[40]
1998 | Journal Article | LibreCat-ID: 13772
Schmidt, W. G., & Bechstedt, F. (1998). Geometry and electronic structure of InP(001)(2×4) reconstructions. Surface Science, 409(3), 474–484. https://doi.org/10.1016/s0039-6028(98)00260-x
LibreCat | DOI
 
[39]
1998 | Journal Article | LibreCat-ID: 13773
Schmidt, W. G., Bechstedt, F., Esser, N., Pristovsek, M., Schultz, C., & Richter, W. (1998). Atomic structure of InP(001)-(2×4): A dimer reconstruction. Physical Review B, 57(23), 14596–14599. https://doi.org/10.1103/physrevb.57.14596
LibreCat | DOI
 
[38]
1998 | Journal Article | LibreCat-ID: 13774
Schmidt, W. G., Käckell, P., & Bechstedt, F. (1998). In-induced (4 × 2) reconstructions of GaAs(001) surfaces. Applied Surface Science, 123124, 136–140. https://doi.org/10.1016/s0169-4332(97)00510-2
LibreCat | DOI
 
[37]
1998 | Journal Article | LibreCat-ID: 13771
Shkrebtii, A. I., Esser, N., Richter, W., Schmidt, W. G., Bechstedt, F., Fimland, B. O., … Del Sole, R. (1998). Reflectance Anisotropy of GaAs(100): Theory and Experiment. Physical Review Letters, 81(3), 721–724. https://doi.org/10.1103/physrevlett.81.721
LibreCat | DOI
 
[36]
1997 | Journal Article | LibreCat-ID: 13859
Nilen, R. W. N., Connell, S. H., Britton, D. T., Fischer, C. G., Sendezera, E. J., Schmidt, W. G., … Verwoerd, W. S. (1997). A High Resolution Investigation of the Anisotropic Electron-Positron Momentum Distribution in Diamond. Materials Science Forum, 255257, 475–478. https://doi.org/10.4028/www.scientific.net/msf.255-257.475
LibreCat | DOI
 
[35]
1997 | Journal Article | LibreCat-ID: 13777
Grossner, U., Schmidt, W. G., & Bechstedt, F. (1997). As on InP(110) studied within density-functional theory. Physical Review B, 56(11), 6719–6726. https://doi.org/10.1103/physrevb.56.6719
LibreCat | DOI
 
[34]
1997 | Journal Article | LibreCat-ID: 13778
Großner, U., Schmidt, W. G., Bechstedt, F., Santos, P. V., Koopmans, B., & Esser, N. (1997). Chemisorption of arsenic on InP(110). Surface Science, 377379, 619–622. https://doi.org/10.1016/s0039-6028(96)01469-0
LibreCat | DOI
 
[33]
1997 | Journal Article | LibreCat-ID: 13780
Schmidt, W. G., & Bechstedt, F. (1997). Antimony-stabilized GaAs(001)(2×4) reconstructions. Physical Review B, 55(19), 13051–13057. https://doi.org/10.1103/physrevb.55.13051
LibreCat | DOI
 
[32]
1997 | Journal Article | LibreCat-ID: 13779
Schmidt, W. G., & Bechstedt, F. (1997). Comparison of As-rich and Sb-terminated GaAs(100)(2 × 4) reconstructions. Surface Science, 377379, 11–14. https://doi.org/10.1016/s0039-6028(96)01318-0
LibreCat | DOI
 
[31]
1997 | Journal Article | LibreCat-ID: 13781
Nilen, R. W. N., Connell, S. H., Schmidt, W. G., Britton, D. T., Verwoerd, W. S., Sellschop, J. P. F., & Shrivastava, S. (1997). Electron-positron momentum density distribution in diamond. Applied Surface Science, 116, 330–334. https://doi.org/10.1016/s0169-4332(96)01078-1
LibreCat | DOI
 
[30]
1997 | Journal Article | LibreCat-ID: 13775
Schmidt, W. G. (1997). (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces. Applied Physics A: Materials Science & Processing, 65, 581–586. https://doi.org/10.1007/s003390050625
LibreCat | DOI
 
[29]
1997 | Journal Article | LibreCat-ID: 13776
Nilen, R. W. N., Connell, S. H., Britton, D. T., Fischer, C. G., Sendezera, E. J., Schaaff, P., … Verwoerd, W. S. (1997). The anisotropic electron - positron momentum distribution in diamond. Journal of Physics: Condensed Matter, 9, 6323–6333. https://doi.org/10.1088/0953-8984/9/29/017
LibreCat | DOI
 
[28]
1996 | Journal Article | LibreCat-ID: 13784
Santos, P. V., Koopmans, B., Esser, N., Schmidt, W. G., & Bechstedt, F. (1996). Optical Properties of Ordered As Layers on InP(110) Surfaces. Physical Review Letters, 77(4), 759–762. https://doi.org/10.1103/physrevlett.77.759
LibreCat | DOI
 
[27]
1996 | Journal Article | LibreCat-ID: 13789
Scholze, A., Schmidt, W. G., & Bechstedt, F. (1996). Structure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face. Physical Review B, 53(20), 13725–13733. https://doi.org/10.1103/physrevb.53.13725
LibreCat | DOI
 
[26]
1996 | Journal Article | LibreCat-ID: 13791
Scholze, A., Schmidt, W. G., & Bechstedt, F. (1996). Diamond (111) and (100) surface reconstructions. Thin Solid Films, 281282, 256–259. https://doi.org/10.1016/0040-6090(96)08646-4
LibreCat | DOI
 
[25]
1996 | Journal Article | LibreCat-ID: 13785
Schmidt, W. G., & Bechstedt, F. (1996). Atomic structures of GaAs(100)-(2 × 4) reconstructions. Surface Science, 360(1), L473–L477. https://doi.org/10.1016/0039-6028(96)00728-5
LibreCat | DOI
 
[24]
1996 | Journal Article | LibreCat-ID: 13792
Schmidt, W. G., Bechstedt, F., & Srivastava, G. P. (1996). Phonons at III–V (110) surfaces. Surface Science, 352354, 83–88. https://doi.org/10.1016/0039-6028(95)01095-5
LibreCat | DOI
 
[23]
1996 | Journal Article | LibreCat-ID: 13786
Bechstedt, F., Schmidt, W. G., & Scholze, A. (1996). Adatoms and vacancies on the diamond(111) surface. Europhysics Letters (EPL), 35(8), 585–590. https://doi.org/10.1209/epl/i1996-00155-0
LibreCat | DOI
 
[22]
1996 | Journal Article | LibreCat-ID: 13793
Schmidt, W. G., Scholze, A., & Bechstedt, F. (1996). Dimerized, buckled, or ideal chains on the diamond (111)2 × 1 surface? Surface Science, 351, 183–188. https://doi.org/10.1016/0039-6028(95)01270-2
LibreCat | DOI
 
[21]
1996 | Journal Article | LibreCat-ID: 13782
Esser, N., Shkrebtii, A. I., Resch-Esser, U., Springer, C., Richter, W., Schmidt, W. G., … Del Sole, R. (1996). Atomic Structure of the Sb-Stabilized GaAs(100)-(2×4) Surface. Physical Review Letters, 77(21), 4402–4405. https://doi.org/10.1103/physrevlett.77.4402
LibreCat | DOI
 
[20]
1996 | Journal Article | LibreCat-ID: 13794
Käckell, P., Schmidt, W. G., & Bechstedt, F. (1996). Se-induced 3d core-level shifts of GaAs(110). Applied Surface Science, 104105, 141–146. https://doi.org/10.1016/s0169-4332(96)00135-3
LibreCat | DOI
 
[19]
1996 | Journal Article | LibreCat-ID: 13783
Schmidt, W. G., & Bechstedt, F. (1996). Geometry and electronic structure of GaAs(001)(2×4) reconstructions. Physical Review B, 54(23), 16742–16748. https://doi.org/10.1103/physrevb.54.16742
LibreCat | DOI
 
[18]
1996 | Journal Article | LibreCat-ID: 13788
Schmidt, W. G., & Verwoerd, W. . (1996). Annihilation of delocalized positrons: a comparison of diamond and silicon. Physics Letters A, 222(4), 275–280. https://doi.org/10.1016/0375-9601(96)00653-6
LibreCat | DOI
 
[17]
1996 | Journal Article | LibreCat-ID: 13790
Schmidt, W. G., Käckell, P., & Bechstedt, F. (1996). 3d core-level shifts at. Surface Science, 357358, 545–549. https://doi.org/10.1016/0039-6028(96)00220-8
LibreCat | DOI
 
[16]
1996 | Journal Article | LibreCat-ID: 13795
Scholze, A., Schmidt, W. G., Käckell, P., & Bechstedt, F. (1996). Diamond (111) and (100) surface: ab initio study of the atomic and electronic structure. Materials Science and Engineering: B, 37(1–3), 158–161. https://doi.org/10.1016/0921-5107(95)01477-2
LibreCat | DOI
 
[15]
1995 | Journal Article | LibreCat-ID: 13796
Santos, P. V., Esser, N., Groenen, J., Cardona, M., Schmidt, W. G., & Bechstedt, F. (1995). Hydrogen interaction with Sb-terminated GaAs and InP (110) surfaces. Physical Review B, 52(24), 17379–17385. https://doi.org/10.1103/physrevb.52.17379
LibreCat | DOI
 
[14]
1995 | Journal Article | LibreCat-ID: 13797
Santos, P. V., Esser, N., Cardona, M., Schmidt, W. G., & Bechstedt, F. (1995). Optical properties of Sb-terminated GaAs and InP (110) surfaces. Physical Review B, 52(16), 12158–12167. https://doi.org/10.1103/physrevb.52.12158
LibreCat | DOI
 
[13]
1995 | Journal Article | LibreCat-ID: 13800
Kress, C., Fiedler, M., Schmidt, W. G., & Bechstedt, F. (1995). Quasi-particle band structure of C(111)2 × 1 and C(100)2 × 1 surfaces. Surface Science, 331333, 1152–1156. https://doi.org/10.1016/0039-6028(95)00160-3
LibreCat | DOI
 
[12]
1995 | Journal Article | LibreCat-ID: 13850
Kress, C., Fiedler, M., Schmidt, W. G., & Bechstedt, F. (1995). Geometrical and electronic structure of the reconstructed diamond (100) surface. Physical Review B, 50(23), 17697–17700. https://doi.org/10.1103/physrevb.50.17697
LibreCat | DOI
 
[11]
1995 | Journal Article | LibreCat-ID: 13798
Schmidt, W. G., Bechstedt, F., & Srivastava, G. P. (1995). III-V(110) surface dynamics from anab initiofrozen-phonon approach. Physical Review B, 52(3), 2001–2007. https://doi.org/10.1103/physrevb.52.2001
LibreCat | DOI
 
[10]
1995 | Journal Article | LibreCat-ID: 13801
Schmidt, W. G., & Srivastava, G. P. (1995). III-V(110)/Sb(1 ML): structural and dynamical properties. Surface Science, 331333(Part A), 540–545. https://doi.org/10.1016/0039-6028(95)00304-5
LibreCat | DOI
 
[9]
1995 | Journal Article | LibreCat-ID: 13851
Schmidt, W. G., & Bechstedt, F. (1995). Exchange reactions versus adsorption geometries for Se/GaAs(110). Physical Review B, 50(23), 17651–17654. https://doi.org/10.1103/physrevb.50.17651
LibreCat | DOI
 
[8]
1995 | Journal Article | LibreCat-ID: 13799
Schmidt, W. G., & Bechstedt, F. (1995). Se/GaAs(110): energetics and structure. Surface Science, 331333(Part A), 557–563. https://doi.org/10.1016/0039-6028(95)00317-7
LibreCat | DOI
 
[7]
1995 | Journal Article | LibreCat-ID: 13852
Schmidt, W. G., & Bechstedt, F. (1995). Se/GaAs(110): Atomic and electronic structure. Physical Review B, 50(23), 17280–17291. https://doi.org/10.1103/physrevb.50.17280
LibreCat | DOI
 
[6]
1994 | Journal Article | LibreCat-ID: 13854
Schmidt, W. G., & Srivastava, G. (1994). First principles calculations of interface phonons of an Epitaxial Sb monolayer on GaAs(110) and InP(110). Solid State Communications, 89(4), 345–348. https://doi.org/10.1016/0038-1098(94)90597-5
LibreCat | DOI
 
[5]
1994 | Journal Article | LibreCat-ID: 13855
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1994). Coverage-dependent bonding of Sb on GaAs (110). Surface Science, 307309(Part A), 235–240. https://doi.org/10.1016/0039-6028(94)90400-6
LibreCat | DOI
 
[4]
1994 | Journal Article | LibreCat-ID: 13856
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1994). Chemisorption of antimony on GaAs(110). Physical Review B, 49(7), 4731–4744. https://doi.org/10.1103/physrevb.49.4731
LibreCat | DOI
 
[3]
1994 | Journal Article | LibreCat-ID: 13853
Bechstedt, F., Schmidt, W. G., & Wenzien, B. (1994). Energetics and Structure of Ordered Sb Overlayers and Sb Clusters on GaAs(110) Probed by Ab Initio Calculations. Europhysics Letters (EPL), 25(5), 357–362. https://doi.org/10.1209/0295-5075/25/5/008
LibreCat | DOI
 
[2]
1993 | Journal Article | LibreCat-ID: 13857
Schmidt, W. G., & Srivastava, G. P. (1993). Chemisorption of aluminium on GaAs(110). Journal of Physics: Condensed Matter, 5(49), 9025–9036. https://doi.org/10.1088/0953-8984/5/49/005
LibreCat | DOI
 
[1]
1993 | Journal Article | LibreCat-ID: 13858
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1993). AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110). Czechoslovak Journal of Physics, 43(9–10), 1003–1007. https://doi.org/10.1007/bf01595293
LibreCat | DOI
 

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[317]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154
LibreCat | DOI
 
[316]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., … Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, (124), 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116
LibreCat | DOI
 
[315]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[314]
2020 | Journal Article | LibreCat-ID: 17067
Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1). https://doi.org/10.1016/j.surfrep.2020.100480
LibreCat | DOI
 
[313]
2020 | Journal Article | LibreCat-ID: 19190
Schmidt, F., Kozub, A., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., … Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4). https://doi.org/10.1103/PhysRevResearch.2.043002
LibreCat | Files available | DOI
 
[312]
2020 | Journal Article | LibreCat-ID: 17070
Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., … Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h
LibreCat | DOI
 
[311]
2020 | Journal Article | LibreCat-ID: 17068
Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., … Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14). https://doi.org/10.1103/physrevlett.124.146802
LibreCat | DOI
 
[310]
2020 | Journal Article | LibreCat-ID: 19189
Badalov, S. V., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
LibreCat | DOI
 
[309]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024
LibreCat | DOI
 
[308]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483
LibreCat | DOI
 
[307]
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: $\mathrmTi^3+$ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402
LibreCat | DOI
 
[306]
2019 | Journal Article | LibreCat-ID: 13429
Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/ab295c
LibreCat | DOI
 
[305]
2019 | Journal Article | LibreCat-ID: 10014
Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener, F., … Sanna, S. (2019). Quasiparticle and excitonic effects in the optical response of KNbO3. Physical Review Materials, 3(5). https://doi.org/10.1103/PhysRevMaterials.3.054401
LibreCat | Files available | DOI | WoS
 
[304]
2019 | Journal Article | LibreCat-ID: 10015
Dues, C., Schmidt, W. G., & Sanna, S. (2019). Water Splitting Reaction at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859. https://doi.org/10.1021/acsomega.8b03271
LibreCat | DOI
 
[303]
2019 | Journal Article | LibreCat-ID: 13401
Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., … Wolf, M. (2019). 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. Physical Review B, 99(15). https://doi.org/10.1103/physrevb.99.155107
LibreCat | DOI
 
[302]
2019 | Journal Article | LibreCat-ID: 13365
Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2(4). https://doi.org/10.1088/2515-7639/ab29ba
LibreCat | Files available | DOI
 
[301]
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou, A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). Chemistry - A European Journal, 6787–6797. https://doi.org/10.1002/chem.201705921
LibreCat | DOI
 
[300]
2018 | Journal Article | LibreCat-ID: 13405
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
LibreCat | DOI
 
[299]
2018 | Journal Article | LibreCat-ID: 17065
Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (B), (256). https://doi.org/10.1002/pssb.201800314
LibreCat | DOI
 
[298]
2018 | Journal Article | LibreCat-ID: 13406
Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., & Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. Physical Review Materials, 2(6). https://doi.org/10.1103/physrevmaterials.2.066002
LibreCat | DOI
 
[297]
2018 | Journal Article | LibreCat-ID: 13413
Seino, K., Sanna, S., & Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104. https://doi.org/10.1016/j.susc.2017.10.005
LibreCat | DOI
 
[296]
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger, W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical Chemistry Letters, 6412–6420. https://doi.org/10.1021/acs.jpclett.8b02525
LibreCat | DOI
 
[295]
2018 | Journal Article | LibreCat-ID: 13407
Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M., … Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286. https://doi.org/10.1039/c7cp04880g
LibreCat | DOI
 
[294]
2018 | Journal Article | LibreCat-ID: 10012
Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb-InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (B). https://doi.org/10.1002/pssb.201800314
LibreCat | DOI
 
[293]
2018 | Journal Article | LibreCat-ID: 10017
Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala, K., … Sanna, S. (2018). Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials. https://doi.org/10.1103/physrevmaterials.2.103801
LibreCat | DOI
 
[292]
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., … Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19). https://doi.org/10.1103/physrevb.98.195204
LibreCat | DOI
 
[291]
2018 | Journal Article | LibreCat-ID: 13410
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902
LibreCat | Files available | DOI | WoS
 
[290]
2018 | Journal Article | LibreCat-ID: 10013
Nicholson, C. W., Lücke, A., Schmidt, W. G., Puppin, M., Rettig, L., Ernstorfer, R., & Wolf, M. (2018). Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition. Science, 821–825. https://doi.org/10.1126/science.aar4183
LibreCat | DOI
 
[289]
2018 | Journal Article | LibreCat-ID: 13404
Braun, C., Gerstmann, U., & Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12). https://doi.org/10.1103/physrevb.98.121402
LibreCat | DOI
 
[288]
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11). https://doi.org/10.1103/physrevb.97.115135
LibreCat | DOI
 
[287]
2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., … Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3). https://doi.org/10.1103/physrevb.97.035412
LibreCat | DOI
 
[286]
2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., & Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16). https://doi.org/10.1103/physrevb.97.165421
LibreCat | DOI
 
[285]
2018 | Journal Article | LibreCat-ID: 10018
Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., … Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. Nature Communications, 9, 2890. https://doi.org/10.1038/s41467-018-05229-x
LibreCat | DOI
 
[284]
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053
LibreCat | DOI
 
[283]
2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat | DOI
 
[282]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., … Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935
LibreCat | DOI
 
[281]
2017 | Journal Article | LibreCat-ID: 10021
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401
LibreCat | Files available | DOI | WoS
 
[280]
2017 | Journal Article | LibreCat-ID: 7481
Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21). https://doi.org/10.1088/1361-648x/aa6b2a
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[279]
2017 | Journal Article | LibreCat-ID: 13418
Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d
LibreCat | DOI
 
[278]
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812
LibreCat | DOI
 
[277]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310
LibreCat | DOI
 
[276]
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23). https://doi.org/10.1103/physrevb.96.235206
LibreCat | DOI
 
[275]
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
LibreCat | DOI
 
[274]
2017 | Journal Article | LibreCat-ID: 13426
Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., … Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409
LibreCat | DOI
 
[273]
2017 | Journal Article | LibreCat-ID: 10023
Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317
LibreCat | Files available | DOI | WoS
 
[272]
2017 | Journal Article | LibreCat-ID: 13415
Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002
LibreCat | DOI
 
[271]
2017 | Journal Article | LibreCat-ID: 13422
Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761. https://doi.org/10.1002/jcc.24798
LibreCat | DOI
 
[270]
2017 | Journal Article | LibreCat-ID: 13427
Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989
LibreCat | DOI
 
[269]
2017 | Journal Article | LibreCat-ID: 10020
Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. https://doi.org/10.1103/physrevb.95.155310
LibreCat | DOI
 
[268]
2017 | Journal Article | LibreCat-ID: 13423
Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., … Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
LibreCat | DOI
 
[267]
2017 | Journal Article | LibreCat-ID: 13416
Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406
LibreCat | Files available | DOI | WoS
 
[266]
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., … Zhang, H. (2016). Vibrational properties ofLiNb1−xTaxO3mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
LibreCat | DOI
 
[265]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., & Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
LibreCat | DOI
 
[264]
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., & Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24). https://doi.org/10.1103/physrevb.93.241407
LibreCat | DOI
 
[263]
2016 | Journal Article | LibreCat-ID: 13816
Yeom, H. W., Oh, D. M., Wippermann, S., & Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814. https://doi.org/10.1021/acsnano.5b05925
LibreCat | DOI
 
[262]
2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M., … Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20). https://doi.org/10.1103/physrevb.94.205431
LibreCat | DOI
 
[261]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., … Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704
LibreCat | DOI
 
[260]
2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K., … Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B. https://doi.org/10.1103/physrevb.93.125412
LibreCat | DOI
 
[259]
2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., … Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304
LibreCat | DOI
 
[258]
2016 | Journal Article | LibreCat-ID: 13477
Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., … Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
LibreCat | DOI
 
[257]
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W., … Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355. https://doi.org/10.1002/anie.201508404
LibreCat | DOI
 
[256]
2016 | Journal Article | LibreCat-ID: 10024
Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7). https://doi.org/10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 
[255]
2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., Esser, N., Wippermann, S., & Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7). https://doi.org/10.1103/physrevb.94.075417
LibreCat | DOI
 
[254]
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., & Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937. https://doi.org/10.1021/acs.jpcc.6b01956
LibreCat | DOI
 
[253]
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M., … Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19). https://doi.org/10.1103/physrevb.93.195407
LibreCat | DOI
 
[252]
2016 | Journal Article | LibreCat-ID: 13492
Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., … Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27. https://doi.org/10.1088/0957-4484/27/2/025704
LibreCat | DOI
 
[251]
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H., … Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902. https://doi.org/10.1039/c6cp05661j
LibreCat | DOI
 
[250]
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
LibreCat | Files available | DOI | WoS
 
[249]
2015 | Journal Article | LibreCat-ID: 10033
Sanna, S., Dues, C., & Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 145–150. https://doi.org/10.1016/j.commatsci.2015.03.025
LibreCat | DOI
 
[248]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., … Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418
LibreCat | DOI
 
[247]
2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., & Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. Journal of Computational Chemistry, 36(21–22), 1672–1685. https://doi.org/10.1002/jcc.23983
LibreCat | DOI
 
[246]
2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., & Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.094109
LibreCat | DOI
 
[245]
2015 | Journal Article | LibreCat-ID: 10027
Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B. https://doi.org/10.1103/physrevb.91.035302
LibreCat | DOI
 
[244]
2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281. https://doi.org/10.1016/j.susc.2015.01.013
LibreCat | DOI
 
[243]
2015 | Journal Article | LibreCat-ID: 13499
Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D., … Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953. https://doi.org/10.1021/acs.jpcc.5b03816
LibreCat | DOI
 
[242]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., … Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441
LibreCat | DOI
 
[241]
2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., & Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91. https://doi.org/10.1103/physrevb.91.035302
LibreCat | DOI
 
[240]
2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, H., Rauls, E., & Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265. https://doi.org/10.1016/j.susc.2015.03.007
LibreCat | DOI
 
[239]
2015 | Journal Article | LibreCat-ID: 13818
Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., & Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238. https://doi.org/10.1016/j.ica.2015.03.015
LibreCat | DOI
 
[238]
2015 | Journal Article | LibreCat-ID: 10030
Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38). https://doi.org/10.1088/0953-8984/27/38/385402
LibreCat | Files available | DOI | WoS | PubMed | Europe PMC
 
[237]
2015 | Journal Article | LibreCat-ID: 10029
Braun, C., Sanna, S., & Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C, 9342–9346. https://doi.org/10.1021/acs.jpcc.5b00894
LibreCat | DOI
 
[236]
2015 | Journal Article | LibreCat-ID: 10031
Li, Y., Schmidt, W. G., & Sanna, S. (2015). Defect complexes in congruentLiNbO3and their optical signatures. Physical Review B. https://doi.org/10.1103/physrevb.91.174106
LibreCat | DOI
 
[235]
2015 | Journal Article | LibreCat-ID: 13496
Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., … Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8). https://doi.org/10.1103/physrevb.92.085426
LibreCat | DOI
 
[234]
2015 | Journal Article | LibreCat-ID: 10032
Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt, W. G. (2015). Raman scattering efficiency inLiTaO3andLiNbO3crystals. Physical Review B. https://doi.org/10.1103/physrevb.91.224302
LibreCat | DOI
 
[233]
2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., & Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236. https://doi.org/10.1016/j.susc.2015.07.020
LibreCat | DOI
 
[232]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., & Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical Chemistry B, 119, 6481–6491. https://doi.org/10.1021/acs.jpcb.5b03615
LibreCat | DOI
 
[231]
2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., & Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). Physical Chemistry Chemical Physics, 17, 8776–8783. https://doi.org/10.1039/c4cp05271d
LibreCat | DOI
 
[230]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., & Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16). https://doi.org/10.1103/physrevb.89.165431
LibreCat | DOI
 
[229]
2014 | Journal Article | LibreCat-ID: 13514
Li, Y., Schmidt, W. G., & Sanna, S. (2014). IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B, 89(9). https://doi.org/10.1103/physrevb.89.094111
LibreCat | DOI
 
[228]
2014 | Journal Article | LibreCat-ID: 10035
Li, Y., Sanna, S., & Schmidt, W. G. (2014). Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model. The Journal of Chemical Physics. https://doi.org/10.1063/1.4883737
LibreCat | DOI
 
[227]
2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., & Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. The Journal of Physical Chemistry C, 118, 29911–29918. https://doi.org/10.1021/jp509663s
LibreCat | DOI
 
[226]
2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., & Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). Journal of Computational Chemistry, 35(29–30), 2146–2161. https://doi.org/10.1002/jcc.23740
LibreCat | DOI
 
[225]
2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., Hölscher, R., & Schmidt, W. G. (2014). Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge. Applied Surface Science, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104
LibreCat | DOI
 
[224]
2014 | Journal Article | LibreCat-ID: 10036
Hölscher, R., Schmidt, W. G., & Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220. https://doi.org/10.1021/jp502936f
LibreCat | DOI
 
[223]
2014 | Journal Article | LibreCat-ID: 13509
Oh, D. M., Wippermann, S., Schmidt, W. G., & Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15). https://doi.org/10.1103/physrevb.90.155432
LibreCat | DOI
 
[222]
2014 | Journal Article | LibreCat-ID: 13511
Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201
LibreCat | DOI
 
[221]
2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., & Kühnle, A. (2014). Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7). https://doi.org/10.1103/physrevb.89.075403
LibreCat | DOI
 
[220]
2014 | Journal Article | LibreCat-ID: 13512
Sanna, S., Schmidt, W. G., & Thissen, P. (2014). Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001). The Journal of Physical Chemistry C, 118, 8007–8013. https://doi.org/10.1021/jp500170t
LibreCat | DOI
 
[219]
2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., … Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602. https://doi.org/10.1103/physrevlett.111.149602
LibreCat | DOI
 
[218]
2013 | Journal Article | LibreCat-ID: 13520
Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., … Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. Ferroelectrics, 447, 63–68. https://doi.org/10.1080/00150193.2013.821893
LibreCat | DOI
 
[217]
2013 | Journal Article | LibreCat-ID: 13525
Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B, 87(19). https://doi.org/10.1103/PhysRevB.87.195208
LibreCat | Files available | DOI | WoS
 
[216]
2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., … Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B, 88. https://doi.org/10.1103/physrevb.88.115422
LibreCat | DOI
 
[215]
2013 | Journal Article | LibreCat-ID: 13526
Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., … Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. CrystEngComm, 15(21). https://doi.org/10.1039/c2ce26388b
LibreCat | DOI
 
[214]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., … Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Cham: Springer. https://doi.org/10.1007/978-3-319-02165-2_8
LibreCat | Files available | DOI | WoS
 
[213]
2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, H., Schmidt, W. G., & Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). Surface Science, 617, 242–248. https://doi.org/10.1016/j.susc.2013.08.003
LibreCat | DOI
 
[212]
2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. Journal of Computational Chemistry, 34, 1035–1045. https://doi.org/10.1002/jcc.23230
LibreCat | DOI
 
[211]
2013 | Journal Article | LibreCat-ID: 13523
Longo, R. C., Cho, K., Schmidt, W. G., Chabal, Y. J., & Thissen, P. (2013). Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations. Advanced Functional Materials, 23, 3471–3477. https://doi.org/10.1002/adfm.201202808
LibreCat | DOI
 
[210]
2013 | Journal Article | LibreCat-ID: 13528
George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., … Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. Physical Review Letters, 110(13). https://doi.org/10.1103/physrevlett.110.136803
LibreCat | DOI
 
[209]
2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85. https://doi.org/10.1080/00150193.2013.821904
LibreCat | DOI
 
[208]
2013 | Journal Article | LibreCat-ID: 13517
Jesser, A., Rohrmüller, M., Schmidt, W. G., & Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. Journal of Computational Chemistry, 35(1–2), 1–17. https://doi.org/10.1002/jcc.23449
LibreCat | DOI
 
[207]
2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., Rauls, E., Schmidt, W. G., Röppischer, M., Cobet, C., Esser, N., … Goldhahn, R. (2013). Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN. Physical Review B, 87(19). https://doi.org/10.1103/physrevb.87.195210
LibreCat | DOI
 
[206]
2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., Sanna, S., & Schmidt, W. G. (2012). Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. Physical Review B, 86(12). https://doi.org/10.1103/physrevb.86.125410
LibreCat | DOI
 
[205]
2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., Rauls, E., & Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter, 24. https://doi.org/10.1088/0953-8984/24/19/195503
LibreCat | DOI
 
[204]
2012 | Journal Article | LibreCat-ID: 13534
Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski, A., … Horn-von Hoegen, M. (2012). Atomistic Picture of Charge Density Wave Formation at Surfaces. Physical Review Letters, 109(18). https://doi.org/10.1103/physrevlett.109.186101
LibreCat | DOI
 
[203]
2012 | Journal Article | LibreCat-ID: 13539
Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H., … Kühnle, A. (2012). Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. Physical Review B, 86(7). https://doi.org/10.1103/physrevb.86.075468
LibreCat | DOI
 
[202]
2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2012). Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2. Physical Review B, 86(6). https://doi.org/10.1103/physrevb.86.064201
LibreCat | DOI
 
[201]
2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., & Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16). https://doi.org/10.1103/physrevb.85.165202
LibreCat | DOI
 
[200]
2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., Sanna, S., & Schmidt, W. G. (2012). Adsorption of OH and H at the LiNbO3(0001) surface. Physica Status Solidi (C), 9(6), 1361–1365. https://doi.org/10.1002/pssc.201100534
LibreCat | DOI
 
[199]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., & Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. Physica Status Solidi (B), 249(2), 343–359. https://doi.org/10.1002/pssb.201100457
LibreCat | DOI
 
[198]
2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., & Schmidt, W. G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 59(9), 1925–1928. https://doi.org/10.1109/tuffc.2012.2408
LibreCat | DOI
 
[197]
2012 | Journal Article | LibreCat-ID: 13542
Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., & Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. Journal of the American Chemical Society, 134, 8869–8874. https://doi.org/10.1021/ja300270w
LibreCat | DOI
 
[196]
2012 | Journal Article | LibreCat-ID: 13821
Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., & Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. Physica Status Solidi (C), 9(10–11), 1968–1973. https://doi.org/10.1002/pssc.201200198
LibreCat | DOI
 
[195]
2012 | Journal Article | LibreCat-ID: 13531
Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., & Witte, G. (2012). Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. The Journal of Physical Chemistry C, 116, 24098–24106. https://doi.org/10.1021/jp307316r
LibreCat | DOI
 
[194]
2012 | Journal Article | LibreCat-ID: 13536
Riefer, A., Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2012). Linear and nonlinear optical response of LiNbO3 calculated from first principles. IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, 59(9), 1929–1933. https://doi.org/10.1109/tuffc.2012.2409
LibreCat | DOI
 
[193]
2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Schmidt, W. G., Pertram, T., & Wandelt, K. (2012). Interplay between metal-free phthalocyanine molecules and Au(110) substrates. Surface Science, 606, 1120–1125. https://doi.org/10.1016/j.susc.2012.03.010
LibreCat | DOI
 
[192]
2012 | Journal Article | LibreCat-ID: 13548
Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., & Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). Surface Science, 606, 902–907. https://doi.org/10.1016/j.susc.2012.01.018
LibreCat | DOI
 
[191]
2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., Rashidi, M., Lengauer, T., Rauls, E., Schmidt, W. G., Knör, G., … Koch, R. (2011). Asymmetric saddling of single porphyrin molecules on Au(111). Physical Review B, 83(16). https://doi.org/10.1103/physrevb.83.165416
LibreCat | DOI
 
[190]
2011 | Journal Article | LibreCat-ID: 13563
Schmidt, W. G., Babilon, M., Thierfelder, C., Sanna, S., & Wippermann, S. (2011). Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4×1)–(8×2) nanowire array. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115416
LibreCat | DOI
 
[189]
2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., Landmann, M., Rauls, E., Machhadani, H., Sakr, S., Tchernycheva, M., … As, D. J. (2011). Band offsets in cubic GaN/AlN superlattices. Physical Review B, 83(19). https://doi.org/10.1103/physrevb.83.195301
LibreCat | DOI
 
[188]
2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Vibrational properties of the LiNbO3 z-surfaces. IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, 58(9), 1751–1756. https://doi.org/10.1109/tuffc.2011.2012
LibreCat | DOI
 
[187]
2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., Schmidt, W. G., & Rauls, E. (2011). Group-VII point defects in ZnSe. Physical Review B, 84(11). https://doi.org/10.1103/physrevb.84.115201
LibreCat | DOI
 
[186]
2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., Ferraz, A. C., Schmidt, W. G., & Miotto, R. (2011). Driving forces for the adsorption of cyclopentene on InP(001). Surface Science, 605, 824–830. https://doi.org/10.1016/j.susc.2011.01.027
LibreCat | DOI
 
[185]
2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., Witte, M., Blankenburg, S., Rauls, E., & Schmidt, W. G. (2011). Methane adsorption on graphene from first principles including dispersion interaction. Surface Science, 605, 746–749. https://doi.org/10.1016/j.susc.2011.01.012
LibreCat | DOI
 
[184]
2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2011). Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon. Physical Review B, 84(6). https://doi.org/10.1103/physrevb.84.064126
LibreCat | DOI
 
[183]
2011 | Journal Article | LibreCat-ID: 13565
Müllegger, S., Schöfberger, W., Rashidi, M., Lengauer, T., Klappenberger, F., Diller, K., … Koch, R. (2011). Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System. ACS Nano, 5(8), 6480–6486. https://doi.org/10.1021/nn201708c
LibreCat | DOI
 
[182]
2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., Thierfelder, C., Wippermann, S., Sinha, T. P., & Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B, 83(5). https://doi.org/10.1103/physrevb.83.054112
LibreCat | DOI
 
[181]
2011 | Journal Article | LibreCat-ID: 13561
Berth, G., Hahn, W., Wiedemeier, V., Zrenner, A., Sanna, S., & Schmidt, W. G. (2011). Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy. Ferroelectrics, 420, 44–48. https://doi.org/10.1080/00150193.2011.594774
LibreCat | DOI
 
[180]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller, M., … Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures. Physical Review Letters, 106(19). https://doi.org/10.1103/physrevlett.106.196101
LibreCat | DOI
 
[179]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U., Rauls, E., … Schmidt, W. G. (2011). Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors. Optical Materials, 33, 1041–1044. https://doi.org/10.1016/j.optmat.2010.12.005
LibreCat | DOI
 
[178]
2011 | Journal Article | LibreCat-ID: 13822
Sanna, S., Berth, G., Hahn, W., Widhalm, A., Zrenner, A., & Schmidt, W. G. (2011). Localised Phonon Modes at LiNbO3(0001) Surfaces. Ferroelectrics, 419, 1–8. https://doi.org/10.1080/00150193.2011.594396
LibreCat | DOI
 
[177]
2010 | Journal Article | LibreCat-ID: 13828
Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J. K. N., Schmidt, W. G., & Rauls, E. (2010). Defects in carbon implanted silicon calculated by classical potentials and first-principles methods. Physical Review B, 82(9). https://doi.org/10.1103/physrevb.82.094110
LibreCat | DOI
 
[176]
2010 | Journal Article | LibreCat-ID: 13830
Rauls, E., Wiebe, J., & Schmidt, W. G. (2010). Understanding the cubic AlN growth plane from first principles. Journal of Crystal Growth, 312, 2892–2895. https://doi.org/10.1016/j.jcrysgro.2010.07.027
LibreCat | DOI
 
[175]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., Greulich-Weber, S., As, D. J., Mietze, C., Son, N. T., Hemmingsson, C., … Schmidt, W. G. (2010). Magnetic characterization of conductance electrons in GaN. Physica Status Solidi (B), 247(7), 1728–1731. https://doi.org/10.1002/pssb.200983582
LibreCat | DOI
 
[174]
2010 | Journal Article | LibreCat-ID: 13842
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2010). Ab initio investigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[173]
2010 | Journal Article | LibreCat-ID: 13829
Krivosheeva, A. V., Sanna, S., & Schmidt, W. G. (2010). First-principles investigation of CO adsorption on Pt/Ge(001)-(4×2). Computational Materials Science, 49(4), 895–898. https://doi.org/10.1016/j.commatsci.2010.06.043
LibreCat | DOI
 
[172]
2010 | Journal Article | LibreCat-ID: 13831
Speiser, E., Chandola, S., Hinrichs, K., Gensch, M., Cobet, C., Wippermann, S., … Esser, N. (2010). Metal-insulator transition in Si(111)-(4 × 1)/(8 × 2)-In studied by optical spectroscopy. Physica Status Solidi (B), 247(8), 2033–2039. https://doi.org/10.1002/pssb.200983961
LibreCat | DOI
 
[171]
2010 | Journal Article | LibreCat-ID: 13836
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2010). Chemical reactivity on surfaces: Modeling the imide synthesis from DATP and PTCDA on Au(111). Physical Review B, 81(12). https://doi.org/10.1103/physrevb.81.125401
LibreCat | DOI
 
[170]
2010 | Journal Article | LibreCat-ID: 13843
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2010). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
LibreCat | DOI
 
[169]
2010 | Journal Article | LibreCat-ID: 13832
Thierfelder, C., & Schmidt, W. G. (2010). First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111). Physical Review B, 82(11). https://doi.org/10.1103/physrevb.82.115402
LibreCat | DOI
 
[168]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science Forum, 645648, 403–406. https://doi.org/10.4028/www.scientific.net/msf.645-648.403
LibreCat | DOI
 
[167]
2010 | Journal Article | LibreCat-ID: 13826
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization. The Journal of Physical Chemistry Letters, 1, 3266–3270. https://doi.org/10.1021/jz101389u
LibreCat | DOI
 
[166]
2010 | Journal Article | LibreCat-ID: 13833
Sanna, S., & Schmidt, W. G. (2010). Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory. Physical Review B, 81(21). https://doi.org/10.1103/physrevb.81.214116
LibreCat | DOI
 
[165]
2010 | Journal Article | LibreCat-ID: 13838
Sanna, S., & Schmidt, W. G. (2010). GaN growth on LiNbO3 (0001) - a first-principles simulation. Physica Status Solidi (C), 7(7–8), 2272–2274. https://doi.org/10.1002/pssc.200983649
LibreCat | DOI
 
[164]
2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do we know the band gap of lithium niobate? Physica Status Solidi C, 7(2), 362–365. https://doi.org/10.1002/pssc.200982473
LibreCat | Files available | DOI | WoS
 
[163]
2010 | Journal Article | LibreCat-ID: 13827
Wippermann, S., & Schmidt, W. G. (2010). Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array. Physical Review Letters, 105(12). https://doi.org/10.1103/physrevlett.105.126102
LibreCat | DOI
 
[162]
2010 | Journal Article | LibreCat-ID: 13834
Sanna, S., & Schmidt, W. G. (2010). GaN/LiNbO3 (0001) interface formation calculated from first-principles. Applied Surface Science, 256, 5740–5743. https://doi.org/10.1016/j.apsusc.2010.03.098
LibreCat | DOI
 
[161]
2010 | Journal Article | LibreCat-ID: 13839
Blankenburg, S., & Schmidt, W. G. (2010). Temperature dependent stability of self-assembled molecular rows. Physica Status Solidi (C), 7(2), 415–417. https://doi.org/10.1002/pssc.200982460
LibreCat | DOI
 
[160]
2010 | Journal Article | LibreCat-ID: 13841
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2010). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[159]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, U., Rohrmüller, M., Mauri, F., & Schmidt, W. G. (2010). Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces. Physica Status Solidi (C), 7(2), 157–160. https://doi.org/10.1002/pssc.200982462
LibreCat | DOI
 
[158]
2010 | Journal Article | LibreCat-ID: 13581
Wippermann, S., Schmidt, W. G., Bechstedt, F., Chandola, S., Hinrichs, K., Gensch, M., … McGilp, J. F. (2010). Optical anisotropy of Si(111)-(4 × 1)/(8 × 2)-In nanowires calculated fromfirst-principles. Physica Status Solidi (C), 7(2), 133–136. https://doi.org/10.1002/pssc.200982413
LibreCat | DOI
 
[157]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G., … Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN. Physical Review B, 80(20). https://doi.org/10.1103/physrevb.80.205205
LibreCat | DOI
 
[156]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, S., Schmidt, W. G., Frauenheim, T., & Gerstmann, U. (2009). Rare-earth defect pairs in GaN: LDA+U calculations. Physical Review B, 80(10). https://doi.org/10.1103/physrevb.80.104120
LibreCat | DOI
 
[155]
2009 | Journal Article | LibreCat-ID: 13664
Lange, B., Posner, R., Pohl, K., Thierfelder, C., Grundmeier, G., Blankenburg, S., & Schmidt, W. G. (2009). Water adsorption on hydrogenated Si(111) surfaces. Surface Science, 603, 60–64. https://doi.org/10.1016/j.susc.2008.10.030
LibreCat | DOI
 
[154]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter, 404, 4742–4744. https://doi.org/10.1016/j.physb.2009.08.123
LibreCat | DOI
 
[153]
2009 | Journal Article | LibreCat-ID: 13658
Passmann, R., Favero, P., Schmidt, W. G., Miotto, R., Braun, W., Richter, W., … Vogt, P. (2009). Adsorption structure of cyclopentene on InP(001)(2×4). Physical Review B, 80(12). https://doi.org/10.1103/physrevb.80.125303
LibreCat | DOI
 
[152]
2009 | Journal Article | LibreCat-ID: 13660
Chandola, S., Hinrichs, K., Gensch, M., Esser, N., Wippermann, S., Schmidt, W. G., … McGilp, J. F. (2009). Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response. Physical Review Letters, 102(22). https://doi.org/10.1103/physrevlett.102.226805
LibreCat | DOI
 
[151]
2009 | Journal Article | LibreCat-ID: 13665
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen. Physical Review B, 79(4). https://doi.org/10.1103/physrevb.79.045412
LibreCat | DOI
 
[150]
2009 | Journal Article | LibreCat-ID: 13576
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[149]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC. Materials Science Forum, 615617, 343–346. https://doi.org/10.4028/www.scientific.net/msf.615-617.343
LibreCat | DOI
 
[148]
2009 | Journal Article | LibreCat-ID: 13577
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). The physics of highly ordered molecular rows. Physica Status Solidi (C), 7(2), 153–156. https://doi.org/10.1002/pssc.200982459
LibreCat | DOI
 
[147]
2009 | Journal Article | LibreCat-ID: 13659
Blankenburg, S., Rauls, E., & Schmidt, W. G. (2009). Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures. The Journal of Physical Chemistry C, 113, 12653–12657. https://doi.org/10.1021/jp902337p
LibreCat | DOI
 
[146]
2009 | Journal Article | LibreCat-ID: 13661
Landmann, M., Rauls, E., & Schmidt, W. G. (2009). Chainlike Au−O Structures on Au(110)-(1 × r) Surfaces Calculated from First Principles. The Journal of Physical Chemistry C, 113, 5690–5699. https://doi.org/10.1021/jp810581s
LibreCat | DOI
 
[145]
2009 | Journal Article | LibreCat-ID: 13580
Wippermann, S., Schmidt, W. G., Thissen, P., & Grundmeier, G. (2009). Dissociative and molecular adsorption of water onα-Al2O3(0001). Physica Status Solidi (C), 7(2), 137–140. https://doi.org/10.1002/pssc.200982423
LibreCat | DOI
 
[144]
2009 | Journal Article | LibreCat-ID: 13655
Thissen, P., Grundmeier, G., Wippermann, S., & Schmidt, W. G. (2009). Water adsorption on the α-Al2O3(0001) surface. Physical Review B, 80(24). https://doi.org/10.1103/physrevb.80.245403
LibreCat | DOI
 
[143]
2009 | Journal Article | LibreCat-ID: 13662
Blankenburg, S., & Schmidt, W. G. (2009). Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions. Journal of Physics: Condensed Matter, 21. https://doi.org/10.1088/0953-8984/21/18/185001
LibreCat | DOI
 
[142]
2009 | Journal Article | LibreCat-ID: 13578
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[141]
2009 | Journal Article | LibreCat-ID: 13579
Sanna, S., Gavrilenko, A. V., & Schmidt, W. G. (2009). Ab initioinvestigation of the LiNbO3(0001) surface. Physica Status Solidi (C), 7(2), 145–148. https://doi.org/10.1002/pssc.200982456
LibreCat | DOI
 
[140]
2008 | Journal Article | LibreCat-ID: 13669
Rauls, E., Dijkstra, S. J., & Schmidt, W. G. (2008). Atomic structure and energetics of thec-GaN(001) surface. Physical Review B, 78(11). https://doi.org/10.1103/physrevb.78.113302
LibreCat | DOI
 
[139]
2008 | Journal Article | LibreCat-ID: 13671
Hermann, A., Schmidt, W. G., & Schwerdtfeger, P. (2008). Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects. Physical Review Letters, 100(20). https://doi.org/10.1103/physrevlett.100.207403
LibreCat | DOI
 
[138]
2008 | Journal Article | LibreCat-ID: 13676
Schmidt, W. G., Albrecht, M., Wippermann, S., Blankenburg, S., Rauls, E., Fuchs, F., … Hermann, A. (2008). LiNbO3ground- and excited-state properties from first-principles calculations. Physical Review B, 77. https://doi.org/10.1103/physrevb.77.035106
LibreCat | DOI
 
[137]
2008 | Journal Article | LibreCat-ID: 13672
Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2008). Theoretical study of the localization of excess electrons at the surface of ice. Journal of Physics: Condensed Matter, 20. https://doi.org/10.1088/0953-8984/20/22/225003
LibreCat | DOI
 
[136]
2008 | Journal Article | LibreCat-ID: 13666
Wippermann, S., & Schmidt, W. G. (2008). Water adsorption on clean Ni(111) and p(2×2)-Ni(111)-O surfaces calculated from first principles. Physical Review B, 78(23). https://doi.org/10.1103/physrevb.78.235439
LibreCat | DOI
 
[135]
2008 | Journal Article | LibreCat-ID: 13673
Rakel, M., Cobet, C., Esser, N., Fuchs, F., Bechstedt, F., Goldhahn, R., … Schaff, W. (2008). GaN and InN conduction-band states studied by ellipsometry. Physical Review B, 77(11). https://doi.org/10.1103/physrevb.77.115120
LibreCat | DOI
 
[134]
2008 | Journal Article | LibreCat-ID: 13674
Wippermann, S., Koch, N., & Schmidt, W. G. (2008). Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects. Physical Review Letters, 100(10). https://doi.org/10.1103/physrevlett.100.106802
LibreCat | DOI
 
[133]
2008 | Journal Article | LibreCat-ID: 13663
Wippermann, S., & Schmidt, W. G. (2008). Optical anisotropy of the In/Si(111)(4×1)/(8×2) nanowire array. Surface Science, 603, 247–250. https://doi.org/10.1016/j.susc.2008.11.013
LibreCat | DOI
 
[132]
2008 | Journal Article | LibreCat-ID: 13668
Rauls, E., & Schmidt, W. G. (2008). Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110). Journal of Physical Chemistry C, 112, 11490–11494. https://doi.org/10.1021/jp8037297
LibreCat | DOI
 
[131]
2008 | Journal Article | LibreCat-ID: 13670
Rauls, E., Blankenburg, S., & Schmidt, W. G. (2008). DFT calculations of adenine adsorption on coin metal (110) surfaces. Surface Science, 602, 2170–2174. https://doi.org/10.1016/j.susc.2008.04.029
LibreCat | DOI
 
[130]
2008 | Journal Article | LibreCat-ID: 13675
Lange, B., & Schmidt, W. G. (2008). Ammonia adsorption on Cl/Si(001): First-principles calculations. Surface Science, 602, 1207–1211. https://doi.org/10.1016/j.susc.2008.01.024
LibreCat | DOI
 
[129]
2007 | Journal Article | LibreCat-ID: 13683
Stekolnikov, A. A., Seino, K., Bechstedt, F., Wippermann, S., Schmidt, W. G., Calzolari, A., & Nardelli, M. B. (2007). Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance. Physical Review Letters, 98(2). https://doi.org/10.1103/physrevlett.98.026105
LibreCat | DOI
 
[128]
2007 | Journal Article | LibreCat-ID: 13677
Thierfelder, C., & Schmidt, W. G. (2007). Ethanol adsorbed on ice: A first-principles study. Physical Review B, 76(19). https://doi.org/10.1103/physrevb.76.195426
LibreCat | DOI
 
[127]
2007 | Journal Article | LibreCat-ID: 13678
Blankenburg, S., & Schmidt, W. G. (2007). Long-Range Chiral Recognition due to Substrate Locking and Substrate-Adsorbate Charge Transfer. Physical Review Letters, 99(19). https://doi.org/10.1103/physrevlett.99.196107
LibreCat | DOI
 
[126]
2007 | Journal Article | LibreCat-ID: 13680
Blankenburg, S., & Schmidt, W. G. (2007). Steric effects and chirality in the adsorption of glycine and phenylglycine on Cu(110). Nanotechnology, 18. https://doi.org/10.1088/0957-4484/18/42/424030
LibreCat | DOI
 
[125]
2007 | Journal Article | LibreCat-ID: 13681
Wippermann, S., Schmidt, W. G., Calzolari, A., Nardelli, M. B., Stekolnikov, A. A., Seino, K., & Bechstedt, F. (2007). Quantum conductance of In nanowires on Si(111) from first principles calculations. Surface Science, 4045–4047. https://doi.org/10.1016/j.susc.2007.04.053
LibreCat | DOI
 
[124]
2007 | Journal Article | LibreCat-ID: 13682
Bernholc, J., Lu, W., Nakhmanson, S. M., Hahn, P. H., Meunier, V., Buongiorno Nardelli, M., & Schmidt, W. G. (2007). Atomic scale design of nanostructures. Molecular Physics, 147–156. https://doi.org/10.1080/00268970701189186
LibreCat | DOI
 
[123]
2006 | Journal Article | LibreCat-ID: 13688
Blankenburg, S., & Schmidt, W. G. (2006). Adsorption of phenylglycine on copper: Density functional calculations. Physical Review B, 74(15). https://doi.org/10.1103/physrevb.74.155419
LibreCat | DOI
 
[122]
2006 | Journal Article | LibreCat-ID: 13690
Thierfelder, C., Hermann, A., Schwerdtfeger, P., & Schmidt, W. G. (2006). Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations. Physical Review B, 74(4). https://doi.org/10.1103/physrevb.74.045422
LibreCat | DOI
 
[121]
2006 | Journal Article | LibreCat-ID: 13695
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2006). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
LibreCat | DOI
 
[120]
2006 | Journal Article | LibreCat-ID: 13684
Letzig, T., Willig, F., Hahn, P. H., & Schmidt, W. G. (2006). Experimental and theoretical evidence for a hydrogen stabilizedc(2×2)reconstruction of the P-rich InP(001) surface. Physical Review B, 74(24). https://doi.org/10.1103/physrevb.74.245307
LibreCat | DOI
 
[119]
2006 | Journal Article | LibreCat-ID: 13689
Preuss, M., Miotto, R., Bechstedt, F., Rada, T., Richardson, N. V., & Schmidt, W. G. (2006). Structure, energetics, and vibrational spectra of perylene adsorbed on Si(001): First-principles calculations compared with STM and HREELS. Physical Review B, 74(11). https://doi.org/10.1103/physrevb.74.115402
LibreCat | DOI
 
[118]
2006 | Journal Article | LibreCat-ID: 13691
Biering, S., Hermann, A., & Schmidt, W. G. (2006). Adsorption of water on chlorine-terminated Si(111) from first principles: Substrate-induced ordering versus intermolecular interactions. Physical Review B, 73(23). https://doi.org/10.1103/physrevb.73.235429
LibreCat | DOI
 
[117]
2006 | Journal Article | LibreCat-ID: 13685
Preuss, M., Bechstedt, F., Schmidt, W. G., Sochos, J., Schröter, B., & Richter, W. (2006). Clean and pyrrole-functionalized Si- and C-terminated SiC surfaces: First-principles calculations of geometry and energetics compared with LEED and XPS. Physical Review B, 74(23). https://doi.org/10.1103/physrevb.74.235406
LibreCat | DOI
 
[116]
2006 | Journal Article | LibreCat-ID: 13692
Schmidt, W. G., Hermann, A., Fuchs, F., & Bechstedt, F. (2006). Si(001) surface optical anisotropies induced by π-conjugated overlayers and oxidation. Current Applied Physics, 6, 525–530. https://doi.org/10.1016/j.cap.2005.11.069
LibreCat | DOI
 
[115]
2006 | Journal Article | LibreCat-ID: 13845
Ortmann, F., Bechstedt, F., & Schmidt, W. G. (2006). Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Physical Review B, 73(20). https://doi.org/10.1103/physrevb.73.205101
LibreCat | DOI
 
[114]
2006 | Journal Article | LibreCat-ID: 13686
Schmidt, W. G., Seino, K., Preuss, M., Hermann, A., Ortmann, F., & Bechstedt, F. (2006). Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction. Applied Physics A, 85, 387–397. https://doi.org/10.1007/s00339-006-3691-0
LibreCat | DOI
 
[113]
2006 | Journal Article | LibreCat-ID: 13693
Schmidt, W. G., & Seino, K. (2006). Si(001) c(4×2)–p(2×2) surface phase transitions induced by electric fields and doping. Current Applied Physics, 6, 331–333. https://doi.org/10.1016/j.cap.2005.11.012
LibreCat | DOI
 
[112]
2006 | Journal Article | LibreCat-ID: 13694
Seino, K., Schmidt, W. G., & Ohtake, A. (2006). Ga-richGaAs(001)surface fromab initiocalculations: Atomic structure of the(4×6)and(6×6)reconstructions. Physical Review B, 73(3). https://doi.org/10.1103/physrevb.73.035317
LibreCat | DOI
 
[111]
2005 | Journal Article | LibreCat-ID: 13703
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2005). Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110). Physical Review Letters, 94. https://doi.org/10.1103/physrevlett.94.236102
LibreCat | DOI
 
[110]
2005 | Journal Article | LibreCat-ID: 13708
Töben, L., Gundlach, L., Ernstorfer, R., Eichberger, R., Hannappel, T., Willig, F., … Schmidt, W. G. (2005). Femtosecond Transfer Dynamics of Photogenerated Electrons at a Surface Resonance of Reconstructed InP(100). Physical Review Letters, 94, 067601. https://doi.org/10.1103/physrevlett.94.067601
LibreCat | DOI
 
[109]
2005 | Journal Article | LibreCat-ID: 13696
Bechstedt, F., Seino, K., Hahn, P. H., & Schmidt, W. G. (2005). Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245114
LibreCat | DOI
 
[108]
2005 | Journal Article | LibreCat-ID: 13704
Seino, K., & Schmidt, W. G. (2005). Conformation-selective adsorption of 2,3-butanediol on Si(001). Surface Science, 191–196. https://doi.org/10.1016/j.susc.2005.04.029
LibreCat | DOI
 
[107]
2005 | Journal Article | LibreCat-ID: 13709
Hahn, P. H., Schmidt, W. G., Seino, K., Preuss, M., Bechstedt, F., & Bernholc, J. (2005). Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding. Physical Review Letters, 94, 037404. https://doi.org/10.1103/physrevlett.94.037404
LibreCat | DOI
 
[106]
2005 | Journal Article | LibreCat-ID: 13697
Ortmann, F., Schmidt, W. G., & Bechstedt, F. (2005). Attracted by Long-Range Electron Correlation: Adenine on Graphite. Physical Review Letters, 95(18). https://doi.org/10.1103/physrevlett.95.186101
LibreCat | DOI
 
[105]
2005 | Journal Article | LibreCat-ID: 13700
Esser, N., Rakel, M., Cobet, C., Schmidt, W. G., Braun, W., & Cardona, M. (2005). VUV-ellipsometry on GaN: Probing conduction band properties by core level excitations. Physica Status Solidi (B), 242(13), 2601–2609. https://doi.org/10.1002/pssb.200541315
LibreCat | DOI
 
[104]
2005 | Journal Article | LibreCat-ID: 13705
Leitsmann, R., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.195209
LibreCat | DOI
 
[103]
2005 | Journal Article | LibreCat-ID: 13698
Schmidt, W. G. (2005). Calculation of reflectance anisotropy for semiconductor surface exploration. Physica Status Solidi (B), 242(13), 2751–2764. https://doi.org/10.1002/pssb.200541112
LibreCat | DOI
 
[102]
2005 | Journal Article | LibreCat-ID: 13701
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations. The Journal of Physical Chemistry B, 109, 17649–17653. https://doi.org/10.1021/jp0501087
LibreCat | DOI
 
[101]
2005 | Journal Article | LibreCat-ID: 13706
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Optical response ofπ-conjugated molecular monolayer adsorbed on the semiconductor Si(001) surface: A first-principles study. Physical Review B, 71. https://doi.org/10.1103/physrevb.71.153311
LibreCat | DOI
 
[100]
2005 | Journal Article | LibreCat-ID: 13846
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2005). Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics. Physical Review B, 72(24). https://doi.org/10.1103/physrevb.72.245425
LibreCat | DOI
 
[99]
2005 | Journal Article | LibreCat-ID: 13699
Hahn, P. H., Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2005). Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN. Physica Status Solidi (B), 242(13), 2720–2728. https://doi.org/10.1002/pssb.200541128
LibreCat | DOI
 
[98]
2005 | Journal Article | LibreCat-ID: 13702
Fuchs, F., Schmidt, W. G., & Bechstedt, F. (2005). Understanding the optical anisotropy of oxidized Si(001) surfaces. Physical Review B, 72(7). https://doi.org/10.1103/physrevb.72.075353
LibreCat | DOI
 
[97]
2005 | Journal Article | LibreCat-ID: 13707
Hermann, A., Schmidt, W. G., & Bechstedt, F. (2005). Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response. The Journal of Physical Chemistry B, 109, 7928–7933. https://doi.org/10.1021/jp0500182
LibreCat | DOI
 
[96]
2004 | Journal Article | LibreCat-ID: 13710
Ohtake, A., Kocán, P., Seino, K., Schmidt, W. G., & Koguchi, N. (2004). Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase. Physical Review Letters, 93, 266101. https://doi.org/10.1103/physrevlett.93.266101
LibreCat | DOI
 
[95]
2004 | Journal Article | LibreCat-ID: 13715
Preuss, M., Schmidt, W. G., Seino, K., & Bechstedt, F. (2004). Methylchloride adsorbed on Si(001): an ab initio study. Applied Surface Science, 234, 155–161. https://doi.org/10.1016/j.apsusc.2004.05.041
LibreCat | DOI
 
[94]
2004 | Journal Article | LibreCat-ID: 13722
Preuss, M., Schmidt, W. G., Seino, K., Furthmüller, J., & Bechstedt, F. (2004). Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. Journal of Computational Chemistry, 25(1), 112–122. https://doi.org/10.1002/jcc.10372
LibreCat | DOI
 
[93]
2004 | Journal Article | LibreCat-ID: 13711
Seino, K., & Schmidt, W. G. (2004). H2O on Si(001): surface optical anisotropy from first-principles calculations. Surface Science, 571(157), 157–160. https://doi.org/10.1016/j.susc.2004.08.012
LibreCat | DOI
 
[92]
2004 | Journal Article | LibreCat-ID: 13716
Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. ., Schmidt, W. G., … Bernholc, J. (2004). Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy. Applied Surface Science, 234, 302–306. https://doi.org/10.1016/j.apsusc.2004.05.114
LibreCat | DOI
 
[91]
2004 | Journal Article | LibreCat-ID: 13712
Schmidt, W. G., Fuchs, F., Hermann, A., Seino, K., Bechstedt, F., Paßmann, R., … Bernholc, J. (2004). Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions. Journal of Physics: Condensed Matter, 16, S4323–S4334. https://doi.org/10.1088/0953-8984/16/39/007
LibreCat | DOI
 
[90]
2004 | Journal Article | LibreCat-ID: 13717
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection. Physical Review Letters, 93(3). https://doi.org/10.1103/physrevlett.93.036101
LibreCat | DOI
 
[89]
2004 | Journal Article | LibreCat-ID: 13713
Palummo, M., Pulci, O., Sole, R. D., Marini, A., Hahn, P., Schmidt, W. G., & Bechstedt, F. (2004). The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra. Journal of Physics: Condensed Matter, 16, S4313–S4322. https://doi.org/10.1088/0953-8984/16/39/006
LibreCat | DOI
 
[88]
2004 | Journal Article | LibreCat-ID: 13718
Preuss, M., Schmidt, W. G., & Bechstedt, F. (2004). Methyl Chloride Adsorption on Si(001)−Electronic Structure. The Journal of Physical Chemistry B, 108, 7809–7813. https://doi.org/10.1021/jp049661z
LibreCat | DOI
 
[87]
2004 | Journal Article | LibreCat-ID: 13720
Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, F., Lu, W., Wang, S., & Bernholc, J. (2004). Calculation of surface optical properties: from qualitative understanding to quantitative predictions. Thin Solid Films, 455456, 764–771. https://doi.org/10.1016/j.tsf.2003.11.263
LibreCat | DOI
 
[86]
2004 | Journal Article | LibreCat-ID: 13714
Zeiser, A., Bücking, N., Götte, J., Förstner, J., Hahn, P., Schmidt, W. G., & Knorr, A. (2004). Dynamics of the phonon-induced electron transfer between semiconductor bulk and surface states. Physica Status Solidi (B), 241(12), R60–R62. https://doi.org/10.1002/pssb.200409060
LibreCat | DOI
 
[85]
2004 | Journal Article | LibreCat-ID: 13719
Seino, K., Schmidt, W. G., & Bechstedt, F. (2004). Organic modification of surface electronic properties: A first-principles study of uracil on Si(001). Physical Review B, 69, 245309. https://doi.org/10.1103/physrevb.69.245309
LibreCat | DOI
 
[84]
2004 | Journal Article | LibreCat-ID: 13721
Seino, K., & Schmidt, W. G. (2004). Reflectance anisotropy of uracil covered Si(001) surfaces: Ab initio predictions. Surface Science, 548, 183–186. https://doi.org/10.1016/j.susc.2003.11.002
LibreCat | DOI
 
[83]
2003 | Journal Article | LibreCat-ID: 13727
Wang, S., Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Nanowire-induced optical anisotropy of the Si(111)-In surface. Physical Review B, 68, 035329. https://doi.org/10.1103/physrevb.68.035329
LibreCat | DOI
 
[82]
2003 | Journal Article | LibreCat-ID: 13734
Schmidt, W. G., Glutsch, S., Hahn, P. H., & Bechstedt, F. (2003). EfficientO(N2)method to solve the Bethe-Salpeter equation. Physical Review B, 67, 085307. https://doi.org/10.1103/physrevb.67.085307
LibreCat | DOI
 
[81]
2003 | Journal Article | LibreCat-ID: 13723
Bechstedt, F., Del Sole, R., Glutsch, S., Hahn, P. H., Pulci, O., & Schmidt, W. G. (2003). Many-body and overlayer effects on surface optical properties. Physica Status Solidi (B), 240(3), 469–479. https://doi.org/10.1002/pssb.200303827
LibreCat | DOI
 
[80]
2003 | Journal Article | LibreCat-ID: 13728
Hahn, P. H., Schmidt, W. G., Bechstedt, F., Pulci, O., & Del Sole, R. (2003). P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations. Physical Review B, 68, 033311. https://doi.org/10.1103/physrevb.68.033311
LibreCat | DOI
 
[79]
2003 | Journal Article | LibreCat-ID: 13730
Hahn, P. H., & Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. Surface Review and Letters, 10(2–3), 163–167. https://doi.org/10.1142/s0218625x03004913
LibreCat | DOI
 
[78]
2003 | Journal Article | LibreCat-ID: 13735
Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2003). Chemisorption of pyrrole and polypyrrole on Si(001). Physical Review B, 66, 235323. https://doi.org/10.1103/physrevb.66.235323
LibreCat | DOI
 
[77]
2003 | Journal Article | LibreCat-ID: 13724
Pristovsek, M., Tsukamoto, S., Ohtake, A., Koguchi, N., Orr, B. G., Schmidt, W. G., & Bernholc, J. (2003). Gallium-rich reconstructions on GaAs(001). Physica Status Solidi (B), 240(1), 91–98. https://doi.org/10.1002/pssb.200301885
LibreCat | DOI
 
[76]
2003 | Journal Article | LibreCat-ID: 13729
Schmidt, W. G., & Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226. https://doi.org/10.1142/s0218625x03004901
LibreCat | DOI
 
[75]
2003 | Journal Article | LibreCat-ID: 13731
Seino, K., Schmidt, W. G., Furthmüller, J., & Bechstedt, F. (2003). Chemisorption of pyrrole (C4H4NH) on Si(001) calculated from first-principles. Surface Science, 532535, 988–992. https://doi.org/10.1016/s0039-6028(03)00159-6
LibreCat | DOI
 
[74]
2003 | Journal Article | LibreCat-ID: 13725
Lu, W., Schmidt, W. G., & Bernholc, J. (2003). Cycloaddition reaction versus dimer cleavage at theSi(001):C5H8interface. Physical Review B, 68, 115327. https://doi.org/10.1103/physrevb.68.115327
LibreCat | DOI
 
[73]
2003 | Journal Article | LibreCat-ID: 13732
Seino, K., Schmidt, W. G., Preuss, M., & Bechstedt, F. (2003). Uracil Adsorbed on Si(001):  Structure and Energetics. The Journal of Physical Chemistry B, 107, 5031–5035. https://doi.org/10.1021/jp0342531
LibreCat | DOI
 
[72]
2003 | Journal Article | LibreCat-ID: 13726
Castillo, C., Mendoza, B. S., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2003). Layer-by-layer analysis of surface reflectance anisotropy in semiconductors. Physical Review B, 68, 041310(R). https://doi.org/10.1103/physrevb.68.041310
LibreCat | DOI
 
[71]
2003 | Journal Article | LibreCat-ID: 13733
Schmidt, W. G., Hahn, P. H., Bechstedt, F., Esser, N., Vogt, P., Wange, A., & Richter, W. (2003). InP(001)-(2×1) Surface: A Hydrogen Stabilized Structure. Physical Review Letters, 90(12), 126101. https://doi.org/10.1103/physrevlett.90.126101
LibreCat | DOI
 
[70]
2002 | Journal Article | LibreCat-ID: 13739
Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. Applied Physics A: Materials Science & Processing, 75, 89–99. https://doi.org/10.1007/s003390101058
LibreCat | DOI
 
[69]
2002 | Journal Article | LibreCat-ID: 13741
Schmidt, W. G., Bechstedt, F., Fleischer, K., Cobet, C., Esser, N., Richter, W., … Onida, G. (2002). GaAs(001): Surface Structure and Optical Properties. Physica Status Solidi (A), 188(4), 1401–1409. https://doi.org/10.1002/1521-396x(200112)188:4<1401::aid-pssa1401>3.0.co;2-1
LibreCat | DOI
 
[68]
2002 | Journal Article | LibreCat-ID: 13742
Bechstedt, F., Schmidt, W. G., & Hahn, P. H. (2002). Towards a Complete Many-Body Description: Optical Response of Real Surfaces. Physica Status Solidi (A), 188(4), 1383–1392. https://doi.org/10.1002/1521-396x(200112)188:4<1383::aid-pssa1383>3.0.co;2-g
LibreCat | DOI
 
[67]
2002 | Journal Article | LibreCat-ID: 13754
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63, 045322. https://doi.org/10.1103/physrevb.63.045322
LibreCat | DOI
 
[66]
2002 | Journal Article | LibreCat-ID: 13750
Pulci, O., Lüdge, K., Vogt, P., Esser, N., Schmidt, W. G., Richter, W., & Bechstedt, F. (2002). First-principles study of InP and GaP(001) surfaces. Computational Materials Science, 32–37. https://doi.org/10.1016/s0927-0256(01)00161-6
LibreCat | DOI
 
[65]
2002 | Journal Article | LibreCat-ID: 13755
Lu, W., Schmidt, W. G., Briggs, E. L., & Bernholc, J. (2002). Optical Anisotropy of theSiC(001)-(3×2)Surface: Evidence for the Two-Adlayer Asymmetric-Dimer Model. Physical Review Letters, 85(20), 4381–4384. https://doi.org/10.1103/physrevlett.85.4381
LibreCat | DOI
 
[64]
2002 | Journal Article | LibreCat-ID: 13736
Schmidt, W. G., Bechstedt, F., Lu, W., & Bernholc, J. (2002). Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001). Physical Review B, 66, 0855334. https://doi.org/10.1103/physrevb.66.085334
LibreCat | DOI
 
[63]
2002 | Journal Article | LibreCat-ID: 13737
Seino, K., Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). Structure and energetics of Ga-rich GaAs() surfaces. Surface Science, 507510, 406–410. https://doi.org/10.1016/s0039-6028(02)01278-5
LibreCat | DOI
 
[62]
2002 | Journal Article | LibreCat-ID: 13749
Paget, D., Garreau, Y., Sauvage, M., Chiaradia, P., Pinchaux, R., & Schmidt, W. G. (2002). X-ray diffraction analysis of the gallium-rich surface of GaAs(001). Physical Review B, 64, 161305(R). https://doi.org/10.1103/physrevb.64.161305
LibreCat | DOI
 
[61]
2002 | Journal Article | LibreCat-ID: 13738
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2002). GaAs(001) surface reconstructions: geometries, chemical bonding and optical properties. Applied Surface Science, 190, 264–268. https://doi.org/10.1016/s0169-4332(01)00862-5
LibreCat | DOI
 
[60]
2002 | Journal Article | LibreCat-ID: 13740
Hahn, P. H., Schmidt, W. G., & Bechstedt, F. (2002). Bulk Excitonic Effects in Surface Optical Spectra. Physical Review Letters, 88(1). https://doi.org/10.1103/physrevlett.88.016402
LibreCat | DOI
 
[59]
2002 | Journal Article | LibreCat-ID: 13745
Onida, G., Schmidt, W. G., Pulci, O., Palummo, M., Marini, A., Hogan, C., & Del Sole, R. (2002). Theory for Modeling the Optical Properties of Surfaces. Physica Status Solidi (A), 188(4), 1233–1242. https://doi.org/10.1002/1521-396x(200112)188:4<1233::aid-pssa1233>3.0.co;2-w
LibreCat | DOI
 
[58]
2001 | Journal Article | LibreCat-ID: 13753
Pulci, O., Schmidt, W. G., & Bechstedt, F. (2001). Structure and Energetics of P-rich GaP(001) Surfaces. Physica Status Solidi (A), 184(1), 105–110. https://doi.org/10.1002/1521-396x(200103)184:1<105::aid-pssa105>3.0.co;2-d
LibreCat | DOI
 
[57]
2001 | Journal Article | LibreCat-ID: 13847
Hingerl, K., Balderas-Navarro, R. ., Bonanni, A., Tichopadek, P., & Schmidt, W. G. (2001). On the origin of resonance features in reflectance difference data of silicon. Applied Surface Science, 175176, 769–776. https://doi.org/10.1016/s0169-4332(01)00114-3
LibreCat | DOI
 
[56]
2001 | Journal Article | LibreCat-ID: 13849
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2001). Terrace and step contributions to the optical anisotropy of Si(001) surfaces. Physical Review B, 63. https://doi.org/10.1103/physrevb.63.045322
LibreCat | DOI
 
[55]
2001 | Journal Article | LibreCat-ID: 13751
Esser, N., Schmidt, W. G., Cobet, C., Fleischer, K., Shkrebtii, A. I., Fimland, B. O., & Richter, W. (2001). Atomic structure and optical anisotropy of III–V(001) surfaces. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 19(5). https://doi.org/10.1116/1.1394730
LibreCat | DOI
 
[54]
2000 | Journal Article | LibreCat-ID: 13758
Frisch, A. M., Vogt, P., Visbeck, S., Hannappel, T., Willig, F., Braun, W., … Esser, N. (2000). Angle Resolved Photoemission Spectroscopy of the InP(001) surface. Applied Surface Science, 166, 224–230. https://doi.org/10.1016/s0169-4332(00)00431-1
LibreCat | DOI
 
[53]
2000 | Journal Article | LibreCat-ID: 13760
Schmidt, W. G., Esser, N., Frisch, A. M., Vogt, P., Bernholc, J., Bechstedt, F., … Richter, W. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum ofInP(001)(2×4). Physical Review B, 61, R16335–R16338. https://doi.org/10.1103/physrevb.61.r16335
LibreCat | DOI
 
[52]
2000 | Journal Article | LibreCat-ID: 13759
Schmidt, W. G., Mirbt, S., & Bechstedt, F. (2000). Surface phase diagram of (2×4) and (4×2) reconstructions of GaAs(001). Physical Review B, 62(12), 8087–8091. https://doi.org/10.1103/physrevb.62.8087
LibreCat | DOI
 
[51]
2000 | Journal Article | LibreCat-ID: 13761
Schmidt, W. G., Bechstedt, F., & Bernholc, J. (2000). Understanding reflectance anisotropy: Surface-state signatures and bulk-related features. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 18(4). https://doi.org/10.1116/1.1305289
LibreCat | DOI
 
[50]
2000 | Journal Article | LibreCat-ID: 13762
Schmidt, W. G., & Bernholc, J. (2000). Step-induced optical anisotropy of Si(111):H surfaces. Physical Review B, 61(11), 7604–7608. https://doi.org/10.1103/physrevb.61.7604
LibreCat | DOI
 
[49]
2000 | Book Chapter | LibreCat-ID: 13763
Bernholc, J., Briggs, E. L., Bungaro, C., Buongiorno Nardelli, M., Fattebert, J.-L., Rapcewicz, K., … Zhao, Q. (2000). Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport. In Computer Simulation of Materials at Atomic Level (Vol. 1, pp. 685–701). physica status solidi (b). https://doi.org/10.1002/3527603107.ch33
LibreCat | DOI
 
[48]
2000 | Journal Article | LibreCat-ID: 13756
Pulci, O., Lüdge, K., Schmidt, W. G., & Bechstedt, F. (2000). First-principles study of (2×1) and (2×2) phosphorus-rich InP(001) surfaces. Surface Science, 464, 272–282. https://doi.org/10.1016/s0039-6028(00)00729-9
LibreCat | DOI
 
[47]
2000 | Journal Article | LibreCat-ID: 13757
Schmidt, W. G., Bernholc, J., & Bechstedt, F. (2000). (001) Surfaces of GaP and InP: structural motifs, electronic states and optical signatures. Applied Surface Science, 166, 179–184. https://doi.org/10.1016/s0169-4332(00)00406-2
LibreCat | DOI
 
[46]
1999 | Journal Article | LibreCat-ID: 13765
Schmidt, W. G., FATTEBERT, J. L., BERNHOLC, J., & BECHSTEDT, F. (1999). SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001). Surface Review and Letters, 6(6), 1159–1165. https://doi.org/10.1142/s0218625x99001281
LibreCat | DOI
 
[45]
1999 | Journal Article | LibreCat-ID: 13766
Bechstedt, F., Pulci, O., & Schmidt, W. G. (1999). Theoretical Aspects of the Optical Response of Semiconductor Surfaces. Physica Status Solidi (A), 175(5), 5–16. https://doi.org/10.1002/(sici)1521-396x(199909)175:1<5::aid-pssa5>3.0.co;2-9
LibreCat | DOI
 
[44]
1999 | Journal Article | LibreCat-ID: 13767
Esser, N., Schmidt, W. G., Bernholc, J., Frisch, A. M., Vogt, P., Zorn, M., … Visbeck, S. (1999). GaP(001) and InP(001): Reflectance anisotropy and surface geometry. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 17(4). https://doi.org/10.1116/1.590810
LibreCat | DOI
 
[43]
1999 | Journal Article | LibreCat-ID: 13768
Frisch, A. M., Schmidt, W. G., Bernholc, J., Pristovsek, M., Esser, N., & Richter, W. (1999). (2×4)GaP(001) surface: Atomic structure and optical anisotropy. Physical Review B, 60(4), 2488–2494. https://doi.org/10.1103/physrevb.60.2488
LibreCat | DOI
 
[42]
1999 | Journal Article | LibreCat-ID: 13764
Bechstedt, F., Adolph, B., & Schmidt, W. G. (1999). Ab initio calculation of linear and nonlinear optical properties of semiconductor structures. Brazilian Journal of Physics, 29(4). https://doi.org/10.1590/s0103-97331999000400007
LibreCat | DOI
 
[41]
1999 | Journal Article | LibreCat-ID: 13769
Schmidt, W. G., Briggs, E. L., Bernholc, J., & Bechstedt, F. (1999). Structural fingerprints in the reflectance anisotropy spectra ofInP(001)(2×4)surfaces. Physical Review B, 59(3), 2234–2239. https://doi.org/10.1103/physrevb.59.2234
LibreCat | DOI
 
[40]
1998 | Journal Article | LibreCat-ID: 13772
Schmidt, W. G., & Bechstedt, F. (1998). Geometry and electronic structure of InP(001)(2×4) reconstructions. Surface Science, 409(3), 474–484. https://doi.org/10.1016/s0039-6028(98)00260-x
LibreCat | DOI
 
[39]
1998 | Journal Article | LibreCat-ID: 13773
Schmidt, W. G., Bechstedt, F., Esser, N., Pristovsek, M., Schultz, C., & Richter, W. (1998). Atomic structure of InP(001)-(2×4): A dimer reconstruction. Physical Review B, 57(23), 14596–14599. https://doi.org/10.1103/physrevb.57.14596
LibreCat | DOI
 
[38]
1998 | Journal Article | LibreCat-ID: 13774
Schmidt, W. G., Käckell, P., & Bechstedt, F. (1998). In-induced (4 × 2) reconstructions of GaAs(001) surfaces. Applied Surface Science, 123124, 136–140. https://doi.org/10.1016/s0169-4332(97)00510-2
LibreCat | DOI
 
[37]
1998 | Journal Article | LibreCat-ID: 13771
Shkrebtii, A. I., Esser, N., Richter, W., Schmidt, W. G., Bechstedt, F., Fimland, B. O., … Del Sole, R. (1998). Reflectance Anisotropy of GaAs(100): Theory and Experiment. Physical Review Letters, 81(3), 721–724. https://doi.org/10.1103/physrevlett.81.721
LibreCat | DOI
 
[36]
1997 | Journal Article | LibreCat-ID: 13859
Nilen, R. W. N., Connell, S. H., Britton, D. T., Fischer, C. G., Sendezera, E. J., Schmidt, W. G., … Verwoerd, W. S. (1997). A High Resolution Investigation of the Anisotropic Electron-Positron Momentum Distribution in Diamond. Materials Science Forum, 255257, 475–478. https://doi.org/10.4028/www.scientific.net/msf.255-257.475
LibreCat | DOI
 
[35]
1997 | Journal Article | LibreCat-ID: 13777
Grossner, U., Schmidt, W. G., & Bechstedt, F. (1997). As on InP(110) studied within density-functional theory. Physical Review B, 56(11), 6719–6726. https://doi.org/10.1103/physrevb.56.6719
LibreCat | DOI
 
[34]
1997 | Journal Article | LibreCat-ID: 13778
Großner, U., Schmidt, W. G., Bechstedt, F., Santos, P. V., Koopmans, B., & Esser, N. (1997). Chemisorption of arsenic on InP(110). Surface Science, 377379, 619–622. https://doi.org/10.1016/s0039-6028(96)01469-0
LibreCat | DOI
 
[33]
1997 | Journal Article | LibreCat-ID: 13780
Schmidt, W. G., & Bechstedt, F. (1997). Antimony-stabilized GaAs(001)(2×4) reconstructions. Physical Review B, 55(19), 13051–13057. https://doi.org/10.1103/physrevb.55.13051
LibreCat | DOI
 
[32]
1997 | Journal Article | LibreCat-ID: 13779
Schmidt, W. G., & Bechstedt, F. (1997). Comparison of As-rich and Sb-terminated GaAs(100)(2 × 4) reconstructions. Surface Science, 377379, 11–14. https://doi.org/10.1016/s0039-6028(96)01318-0
LibreCat | DOI
 
[31]
1997 | Journal Article | LibreCat-ID: 13781
Nilen, R. W. N., Connell, S. H., Schmidt, W. G., Britton, D. T., Verwoerd, W. S., Sellschop, J. P. F., & Shrivastava, S. (1997). Electron-positron momentum density distribution in diamond. Applied Surface Science, 116, 330–334. https://doi.org/10.1016/s0169-4332(96)01078-1
LibreCat | DOI
 
[30]
1997 | Journal Article | LibreCat-ID: 13775
Schmidt, W. G. (1997). (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces. Applied Physics A: Materials Science & Processing, 65, 581–586. https://doi.org/10.1007/s003390050625
LibreCat | DOI
 
[29]
1997 | Journal Article | LibreCat-ID: 13776
Nilen, R. W. N., Connell, S. H., Britton, D. T., Fischer, C. G., Sendezera, E. J., Schaaff, P., … Verwoerd, W. S. (1997). The anisotropic electron - positron momentum distribution in diamond. Journal of Physics: Condensed Matter, 9, 6323–6333. https://doi.org/10.1088/0953-8984/9/29/017
LibreCat | DOI
 
[28]
1996 | Journal Article | LibreCat-ID: 13784
Santos, P. V., Koopmans, B., Esser, N., Schmidt, W. G., & Bechstedt, F. (1996). Optical Properties of Ordered As Layers on InP(110) Surfaces. Physical Review Letters, 77(4), 759–762. https://doi.org/10.1103/physrevlett.77.759
LibreCat | DOI
 
[27]
1996 | Journal Article | LibreCat-ID: 13789
Scholze, A., Schmidt, W. G., & Bechstedt, F. (1996). Structure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face. Physical Review B, 53(20), 13725–13733. https://doi.org/10.1103/physrevb.53.13725
LibreCat | DOI
 
[26]
1996 | Journal Article | LibreCat-ID: 13791
Scholze, A., Schmidt, W. G., & Bechstedt, F. (1996). Diamond (111) and (100) surface reconstructions. Thin Solid Films, 281282, 256–259. https://doi.org/10.1016/0040-6090(96)08646-4
LibreCat | DOI
 
[25]
1996 | Journal Article | LibreCat-ID: 13785
Schmidt, W. G., & Bechstedt, F. (1996). Atomic structures of GaAs(100)-(2 × 4) reconstructions. Surface Science, 360(1), L473–L477. https://doi.org/10.1016/0039-6028(96)00728-5
LibreCat | DOI
 
[24]
1996 | Journal Article | LibreCat-ID: 13792
Schmidt, W. G., Bechstedt, F., & Srivastava, G. P. (1996). Phonons at III–V (110) surfaces. Surface Science, 352354, 83–88. https://doi.org/10.1016/0039-6028(95)01095-5
LibreCat | DOI
 
[23]
1996 | Journal Article | LibreCat-ID: 13786
Bechstedt, F., Schmidt, W. G., & Scholze, A. (1996). Adatoms and vacancies on the diamond(111) surface. Europhysics Letters (EPL), 35(8), 585–590. https://doi.org/10.1209/epl/i1996-00155-0
LibreCat | DOI
 
[22]
1996 | Journal Article | LibreCat-ID: 13793
Schmidt, W. G., Scholze, A., & Bechstedt, F. (1996). Dimerized, buckled, or ideal chains on the diamond (111)2 × 1 surface? Surface Science, 351, 183–188. https://doi.org/10.1016/0039-6028(95)01270-2
LibreCat | DOI
 
[21]
1996 | Journal Article | LibreCat-ID: 13782
Esser, N., Shkrebtii, A. I., Resch-Esser, U., Springer, C., Richter, W., Schmidt, W. G., … Del Sole, R. (1996). Atomic Structure of the Sb-Stabilized GaAs(100)-(2×4) Surface. Physical Review Letters, 77(21), 4402–4405. https://doi.org/10.1103/physrevlett.77.4402
LibreCat | DOI
 
[20]
1996 | Journal Article | LibreCat-ID: 13794
Käckell, P., Schmidt, W. G., & Bechstedt, F. (1996). Se-induced 3d core-level shifts of GaAs(110). Applied Surface Science, 104105, 141–146. https://doi.org/10.1016/s0169-4332(96)00135-3
LibreCat | DOI
 
[19]
1996 | Journal Article | LibreCat-ID: 13783
Schmidt, W. G., & Bechstedt, F. (1996). Geometry and electronic structure of GaAs(001)(2×4) reconstructions. Physical Review B, 54(23), 16742–16748. https://doi.org/10.1103/physrevb.54.16742
LibreCat | DOI
 
[18]
1996 | Journal Article | LibreCat-ID: 13788
Schmidt, W. G., & Verwoerd, W. . (1996). Annihilation of delocalized positrons: a comparison of diamond and silicon. Physics Letters A, 222(4), 275–280. https://doi.org/10.1016/0375-9601(96)00653-6
LibreCat | DOI
 
[17]
1996 | Journal Article | LibreCat-ID: 13790
Schmidt, W. G., Käckell, P., & Bechstedt, F. (1996). 3d core-level shifts at. Surface Science, 357358, 545–549. https://doi.org/10.1016/0039-6028(96)00220-8
LibreCat | DOI
 
[16]
1996 | Journal Article | LibreCat-ID: 13795
Scholze, A., Schmidt, W. G., Käckell, P., & Bechstedt, F. (1996). Diamond (111) and (100) surface: ab initio study of the atomic and electronic structure. Materials Science and Engineering: B, 37(1–3), 158–161. https://doi.org/10.1016/0921-5107(95)01477-2
LibreCat | DOI
 
[15]
1995 | Journal Article | LibreCat-ID: 13796
Santos, P. V., Esser, N., Groenen, J., Cardona, M., Schmidt, W. G., & Bechstedt, F. (1995). Hydrogen interaction with Sb-terminated GaAs and InP (110) surfaces. Physical Review B, 52(24), 17379–17385. https://doi.org/10.1103/physrevb.52.17379
LibreCat | DOI
 
[14]
1995 | Journal Article | LibreCat-ID: 13797
Santos, P. V., Esser, N., Cardona, M., Schmidt, W. G., & Bechstedt, F. (1995). Optical properties of Sb-terminated GaAs and InP (110) surfaces. Physical Review B, 52(16), 12158–12167. https://doi.org/10.1103/physrevb.52.12158
LibreCat | DOI
 
[13]
1995 | Journal Article | LibreCat-ID: 13800
Kress, C., Fiedler, M., Schmidt, W. G., & Bechstedt, F. (1995). Quasi-particle band structure of C(111)2 × 1 and C(100)2 × 1 surfaces. Surface Science, 331333, 1152–1156. https://doi.org/10.1016/0039-6028(95)00160-3
LibreCat | DOI
 
[12]
1995 | Journal Article | LibreCat-ID: 13850
Kress, C., Fiedler, M., Schmidt, W. G., & Bechstedt, F. (1995). Geometrical and electronic structure of the reconstructed diamond (100) surface. Physical Review B, 50(23), 17697–17700. https://doi.org/10.1103/physrevb.50.17697
LibreCat | DOI
 
[11]
1995 | Journal Article | LibreCat-ID: 13798
Schmidt, W. G., Bechstedt, F., & Srivastava, G. P. (1995). III-V(110) surface dynamics from anab initiofrozen-phonon approach. Physical Review B, 52(3), 2001–2007. https://doi.org/10.1103/physrevb.52.2001
LibreCat | DOI
 
[10]
1995 | Journal Article | LibreCat-ID: 13801
Schmidt, W. G., & Srivastava, G. P. (1995). III-V(110)/Sb(1 ML): structural and dynamical properties. Surface Science, 331333(Part A), 540–545. https://doi.org/10.1016/0039-6028(95)00304-5
LibreCat | DOI
 
[9]
1995 | Journal Article | LibreCat-ID: 13851
Schmidt, W. G., & Bechstedt, F. (1995). Exchange reactions versus adsorption geometries for Se/GaAs(110). Physical Review B, 50(23), 17651–17654. https://doi.org/10.1103/physrevb.50.17651
LibreCat | DOI
 
[8]
1995 | Journal Article | LibreCat-ID: 13799
Schmidt, W. G., & Bechstedt, F. (1995). Se/GaAs(110): energetics and structure. Surface Science, 331333(Part A), 557–563. https://doi.org/10.1016/0039-6028(95)00317-7
LibreCat | DOI
 
[7]
1995 | Journal Article | LibreCat-ID: 13852
Schmidt, W. G., & Bechstedt, F. (1995). Se/GaAs(110): Atomic and electronic structure. Physical Review B, 50(23), 17280–17291. https://doi.org/10.1103/physrevb.50.17280
LibreCat | DOI
 
[6]
1994 | Journal Article | LibreCat-ID: 13854
Schmidt, W. G., & Srivastava, G. (1994). First principles calculations of interface phonons of an Epitaxial Sb monolayer on GaAs(110) and InP(110). Solid State Communications, 89(4), 345–348. https://doi.org/10.1016/0038-1098(94)90597-5
LibreCat | DOI
 
[5]
1994 | Journal Article | LibreCat-ID: 13855
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1994). Coverage-dependent bonding of Sb on GaAs (110). Surface Science, 307309(Part A), 235–240. https://doi.org/10.1016/0039-6028(94)90400-6
LibreCat | DOI
 
[4]
1994 | Journal Article | LibreCat-ID: 13856
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1994). Chemisorption of antimony on GaAs(110). Physical Review B, 49(7), 4731–4744. https://doi.org/10.1103/physrevb.49.4731
LibreCat | DOI
 
[3]
1994 | Journal Article | LibreCat-ID: 13853
Bechstedt, F., Schmidt, W. G., & Wenzien, B. (1994). Energetics and Structure of Ordered Sb Overlayers and Sb Clusters on GaAs(110) Probed by Ab Initio Calculations. Europhysics Letters (EPL), 25(5), 357–362. https://doi.org/10.1209/0295-5075/25/5/008
LibreCat | DOI
 
[2]
1993 | Journal Article | LibreCat-ID: 13857
Schmidt, W. G., & Srivastava, G. P. (1993). Chemisorption of aluminium on GaAs(110). Journal of Physics: Condensed Matter, 5(49), 9025–9036. https://doi.org/10.1088/0953-8984/5/49/005
LibreCat | DOI
 
[1]
1993 | Journal Article | LibreCat-ID: 13858
Schmidt, W. G., Wenzien, B., & Bechstedt, F. (1993). AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110). Czechoslovak Journal of Physics, 43(9–10), 1003–1007. https://doi.org/10.1007/bf01595293
LibreCat | DOI
 

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