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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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