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347 Publications
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
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| DOI
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
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2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
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2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
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2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
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2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
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2017 | Journal Article | LibreCat-ID: 13421
Landmann, M., et al. “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, vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.
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2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
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2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
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2017 | Journal Article | LibreCat-ID: 13426
Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
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2017 | Journal Article | LibreCat-ID: 13427
Nozaki, Daijiro, et al. “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, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.
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2017 | Journal Article | LibreCat-ID: 10021 |
Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
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2017 | Journal Article | LibreCat-ID: 10023 |
Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
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2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
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2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
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2016 | Journal Article | LibreCat-ID: 13459
Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
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2016 | Journal Article | LibreCat-ID: 10024 |
Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
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2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
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2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431.
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2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
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2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
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2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
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2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
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2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., et al. “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, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
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2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
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2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
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2016 | Journal Article | LibreCat-ID: 13487
Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
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2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016, doi:10.1103/physrevb.93.125412.
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2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
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2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
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| DOI
2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
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2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925.
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2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
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2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.
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2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
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2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013.
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2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007.
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2015 | Journal Article | LibreCat-ID: 13496
Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426.
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2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science, vol. 641, 2015, pp. 231–36, doi:10.1016/j.susc.2015.07.020.
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2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” Journal of Computational Chemistry, vol. 36, no. 21–22, 2015, pp. 1672–85, doi:10.1002/jcc.23983.
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2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, et al. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C, vol. 119, 2015, pp. 16947–53, doi:10.1021/acs.jpcc.5b03816.
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2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
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2015 | Journal Article | LibreCat-ID: 13502
Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
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2015 | Journal Article | LibreCat-ID: 13503
Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics, vol. 17, 2015, pp. 8776–83, doi:10.1039/c4cp05271d.
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2015 | Journal Article | LibreCat-ID: 13504
Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, vol. 103, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025.
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