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347 Publications
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.
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2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053.
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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 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
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2017 | Journal Article | LibreCat-ID: 13415
Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.
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2017 | Journal Article | LibreCat-ID: 13416 | 
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/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, 2017. https://doi.org/10.1088/1361-648x/aa818d.
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/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 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.
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2017 | Journal Article | LibreCat-ID: 13421
Landmann, M., E. Rauls, and Wolf Gero Schmidt. “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 95, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310.
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2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.
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2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766.
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.
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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310.
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2017 | Journal Article | LibreCat-ID: 13426
Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409.
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2017 | Journal Article | LibreCat-ID: 13427
Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “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, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.
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2017 | Journal Article | LibreCat-ID: 10021 |
Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
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2017 | Journal Article | LibreCat-ID: 10023 |
Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
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2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.
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2016 | Journal Article | LibreCat-ID: 13458
Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304.
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2016 | Journal Article | LibreCat-ID: 13459
Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.
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2016 | Journal Article | LibreCat-ID: 10024 |
Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.
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2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.
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2016 | Journal Article | LibreCat-ID: 13475
Timmer, F., R. Oelke, C. Dues, S. Sanna, Wolf Gero Schmidt, M. Franz, S. Appelfeller, M. Dähne, and J. Wollschläger. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).” Physical Review B 94, no. 20 (2016). https://doi.org/10.1103/physrevb.94.205431.
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2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry 55 (2016): 11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.
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2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92. https://doi.org/10.1002/jcc.24439.
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2016 | Journal Article | LibreCat-ID: 13478
Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B 94, no. 7 (2016). https://doi.org/10.1103/physrevb.94.075417.
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2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.
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2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “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 (2016): 11926–37. https://doi.org/10.1021/acs.jpcc.6b01956.
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2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B 93, no. 24 (2016). https://doi.org/10.1103/physrevb.93.241407.
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2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B 93, no. 19 (2016). https://doi.org/10.1103/physrevb.93.195407.
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2016 | Journal Article | LibreCat-ID: 13487
Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.
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2016 | Journal Article | LibreCat-ID: 13488
Miccoli, I., F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.125412.
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2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, 2350–55. https://doi.org/10.1002/anie.201508404.
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2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology 27 (2016). https://doi.org/10.1088/0957-4484/27/2/025704.
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2016 | Journal Article | LibreCat-ID: 13815
Paulheim, A., C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.
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2016 | Journal Article | LibreCat-ID: 13816
Yeom, Han Woong, Deok Mahn Oh, Stefan Wippermann, and Wolf Gero Schmidt. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.” ACS Nano 10 (2016): 810–14. https://doi.org/10.1021/acsnano.5b05925.
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2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
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2015 | Journal Article | LibreCat-ID: 10030
Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.
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2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.
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2015 | Journal Article | LibreCat-ID: 13494
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, 278–81. https://doi.org/10.1016/j.susc.2015.01.013.
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2015 | Journal Article | LibreCat-ID: 13495
Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, 260–65. https://doi.org/10.1016/j.susc.2015.03.007.
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2015 | Journal Article | LibreCat-ID: 13496
Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B 92, no. 8 (2015). https://doi.org/10.1103/physrevb.92.085426.
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2015 | Journal Article | LibreCat-ID: 13497
Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” Surface Science 641 (2015): 231–36. https://doi.org/10.1016/j.susc.2015.07.020.
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2015 | Journal Article | LibreCat-ID: 13498
Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, and Wolf Gero Schmidt. “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, no. 21–22 (2015): 1672–85. https://doi.org/10.1002/jcc.23983.
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2015 | Journal Article | LibreCat-ID: 13499
Thissen, Peter, Ehud Fuchs, Katy Roodenko, Tatiana Peixoto, Ben Batchelor, Dennis Smith, Wolf Gero Schmidt, and Yves Chabal. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” The Journal of Physical Chemistry C 119 (2015): 16947–53. https://doi.org/10.1021/acs.jpcc.5b03816.
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2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B 119 (2015): 6481–91. https://doi.org/10.1021/acs.jpcb.5b03615.
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2015 | Journal Article | LibreCat-ID: 13502
Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.
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2015 | Journal Article | LibreCat-ID: 13503
Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics 17 (2015): 8776–83. https://doi.org/10.1039/c4cp05271d.
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2015 | Journal Article | LibreCat-ID: 13504
Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science 103 (2015): 145–50. https://doi.org/10.1016/j.commatsci.2015.03.025.
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2015 | Journal Article | LibreCat-ID: 13505
Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” Physical Chemistry Chemical Physics 17 (2015): 8776–83. https://doi.org/10.1039/c4cp05271d.
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2015 | Journal Article | LibreCat-ID: 13506
Sanson, A., A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, Wolf Gero Schmidt, and S. Sanna. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.094109.
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2015 | Journal Article | LibreCat-ID: 13507
Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” Physical Review B 91 (2015). https://doi.org/10.1103/physrevb.91.035302.
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2015 | Journal Article | LibreCat-ID: 13818
Neuba, Adam, Martin Rohrmüller, Rebecca Hölscher, Wolf Gero Schmidt, and Gerald Henkel. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.” Inorganica Chimica Acta 430 (2015): 225–38. https://doi.org/10.1016/j.ica.2015.03.015.
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2015 | Journal Article | LibreCat-ID: 22947
Oreshnikov, I., R. Driben, and A. V. Yulin. “Interaction of High-Order Solitons with External Dispersive Waves.” Optics Letters, 2015. https://doi.org/10.1364/ol.40.005554.
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2014 | Journal Article | LibreCat-ID: 10036
Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3 Surfaces at Ambient Conditions.” The Journal of Physical Chemistry C, 2014, 10213–20. https://doi.org/10.1021/jp502936f.
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2014 | Journal Article | LibreCat-ID: 13508
Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” The Journal of Physical Chemistry C 118 (2014): 29911–18. https://doi.org/10.1021/jp509663s.
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2014 | Journal Article | LibreCat-ID: 13509
Oh, Deok Mahn, S. Wippermann, Wolf Gero Schmidt, and Han Woong Yeom. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.” Physical Review B 90, no. 15 (2014). https://doi.org/10.1103/physrevb.90.155432.
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2014 | Journal Article | LibreCat-ID: 13510
Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “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, no. 29–30 (2014): 2146–61. https://doi.org/10.1002/jcc.23740.
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2014 | Journal Article | LibreCat-ID: 13511
Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.
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2014 | Journal Article | LibreCat-ID: 13512
Sanna, Simone, Wolf Gero Schmidt, and Peter Thissen. “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 (2014): 8007–13. https://doi.org/10.1021/jp500170t.
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
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2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B 89, no. 9 (2014). https://doi.org/10.1103/physrevb.89.094111.
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2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, 70–78. https://doi.org/10.1016/j.apsusc.2014.01.104.
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2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B 89, no. 7 (2014). https://doi.org/10.1103/physrevb.89.075403.
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.
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2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.
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2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen. “Friggeet Al.Reply:” Physical Review Letters 111 (2013): 149602. https://doi.org/10.1103/physrevlett.111.149602.
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2013 | Journal Article | LibreCat-ID: 13519
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics 447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.
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2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B 88 (2013). https://doi.org/10.1103/physrevb.88.115422.
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2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science 617 (2013): 242–48. https://doi.org/10.1016/j.susc.2013.08.003.
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2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., Kyeongjae Cho, Wolf Gero Schmidt, Yves J. Chabal, and Peter Thissen. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials 23 (2013): 3471–77. https://doi.org/10.1002/adfm.201202808.
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2013 | Journal Article | LibreCat-ID: 13525 |
Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
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2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm 15, no. 21 (2013). https://doi.org/10.1039/c2ce26388b.
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2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “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 (2013): 1035–45. https://doi.org/10.1002/jcc.23230.
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2013 | Journal Article | LibreCat-ID: 13528
George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters 110, no. 13 (2013). https://doi.org/10.1103/physrevlett.110.136803.
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2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics 447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.
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2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.
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2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., E. Rauls, Wolf Gero Schmidt, Marcus Röppischer, Christoph Cobet, Norbert Esser, Thorsten Schupp, Donat J. As, Martin Feneberg, and Rüdiger Goldhahn. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/physrevb.87.195210.
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2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, Tobias Breuer, Stefan Wippermann, Wolf Gero Schmidt, and Gregor Witte. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C 116 (2012): 24098–106. https://doi.org/10.1021/jp307316r.
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2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, Boris Krenzer, Stefan Wippermann, Simone Sanna, Friedrich Klasing, Anja Hanisch-Blicharski, Martin Kammler, Wolf Gero Schmidt, and Michael Horn-von Hoegen. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters 109, no. 18 (2012). https://doi.org/10.1103/physrevlett.109.186101.
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2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59, no. 9 (2012): 1925–28. https://doi.org/10.1109/tuffc.2012.2408.
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2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, Simone Sanna, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, no. 9 (2012): 1929–33. https://doi.org/10.1109/tuffc.2012.2409.
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2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B 86, no. 12 (2012). https://doi.org/10.1103/physrevb.86.125410.
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2012 | Journal Article | LibreCat-ID: 13539
Rode, S., R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B 86, no. 7 (2012). https://doi.org/10.1103/physrevb.86.075468.
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2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and Wolf Gero Schmidt. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B 86, no. 6 (2012). https://doi.org/10.1103/physrevb.86.064201.
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2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society 134 (2012): 8869–74. https://doi.org/10.1021/ja300270w.
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2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science 606 (2012): 1120–25. https://doi.org/10.1016/j.susc.2012.03.010.
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2012 | Journal Article | LibreCat-ID: 13545
Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter 24 (2012). https://doi.org/10.1088/0953-8984/24/19/195503.
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2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B 85, no. 16 (2012). https://doi.org/10.1103/physrevb.85.165202.
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2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science 606 (2012): 902–7. https://doi.org/10.1016/j.susc.2012.01.018.
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2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C) 9, no. 6 (2012): 1361–65. https://doi.org/10.1002/pssc.201100534.
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2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B) 249, no. 2 (2012): 343–59. https://doi.org/10.1002/pssb.201100457.
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2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c) 9, no. 10–11 (2012): 1968–73. https://doi.org/10.1002/pssc.201200198.
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2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, Wjatscheslaw Hahn, Volker Wiedemeier, Artur Zrenner, Simone Sanna, and Wolf Gero Schmidt. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics 420 (2011): 44–48. https://doi.org/10.1080/00150193.2011.594774.
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2011 | Journal Article | LibreCat-ID: 13563
Schmidt, Wolf Gero, M. Babilon, C. Thierfelder, S. Sanna, and S. Wippermann. “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, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115416.
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2011 | Journal Article | LibreCat-ID: 13564
Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.” Physical Review B 84, no. 11 (2011). https://doi.org/10.1103/physrevb.84.115201.
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2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, Wolfgang Schöfberger, Mohammad Rashidi, Thomas Lengauer, Florian Klappenberger, Katharina Diller, Kamuran Kara, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano 5, no. 8 (2011): 6480–86. https://doi.org/10.1021/nn201708c.
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters 106, no. 19 (2011). https://doi.org/10.1103/physrevlett.106.196101.
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2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann, E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials 33 (2011): 1041–44. https://doi.org/10.1016/j.optmat.2010.12.005.
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