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.”https://doi.org/10.1039/c6cp05661j__Physical Chemistry Chemical Physics 18 (2016): 32891–902.https://doi.org/10.1039/c6cp05661j .

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.”https://doi.org/10.1103/PhysRevB.93.075205__Physical Review B 93, no. 7 (2016).https://doi.org/10.1103/PhysRevB.93.075205 .

Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”https://doi.org/10.1002/pssb.201552576__Physica Status Solidi B 253, no. 4 (2016): 683–89.https://doi.org/10.1002/pssb.201552576 .

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).”https://doi.org/10.1103/physrevb.94.205431__Physical Review B 94, no. 20 (2016).https://doi.org/10.1103/physrevb.94.205431 .

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.”https://doi.org/10.1021/acs.inorgchem.6b01704__Inorganic Chemistry 55 (2016): 11694–706.https://doi.org/10.1021/acs.inorgchem.6b01704 .

Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2diamond Core in Cu2II(NGuaS)2Cl2.”https://doi.org/10.1002/jcc.24439__Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92.https://doi.org/10.1002/jcc.24439 .

Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”https://doi.org/10.1103/physrevb.94.075417__Physical Review B 94, no. 7 (2016).https://doi.org/10.1103/physrevb.94.075417 .

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 HT Calculated from First Principles.”https://doi.org/10.1021/acs.jpcb.6b03598__The Journal of Physical Chemistry B 120 (2016): 5572–80.https://doi.org/10.1021/acs.jpcb.6b03598 .

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.”https://doi.org/10.1021/acs.jpcc.6b01956__The Journal of Physical Chemistry C 10 (2016): 11926–37.https://doi.org/10.1021/acs.jpcc.6b01956 .

Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).”https://doi.org/10.1103/physrevb.93.241407__Physical Review B 93, no. 24 (2016).https://doi.org/10.1103/physrevb.93.241407 .

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.”https://doi.org/10.1103/physrevb.93.195407__Physical Review B 93, no. 19 (2016).https://doi.org/10.1103/physrevb.93.195407 .

Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt. “Density Functional Theory of the CuA-like Cu2 Diamond Core in Cu 2II(NGuaS)2Cl2.”https://doi.org/10.1002/jcc.24289__Journal of Computational Chemistry 37 (2016): 1005–18.https://doi.org/10.1002/jcc.24289 .

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.”https://doi.org/10.1103/physrevb.93.125412__Physical Review B, 2016.https://doi.org/10.1103/physrevb.93.125412 .

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.”https://doi.org/10.1002/anie.201508404__Angewandte Chemie International Edition, 2016, 2350–55.https://doi.org/10.1002/anie.201508404 .

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).”https://doi.org/10.1088/0957-4484/27/2/025704__Nanotechnology 27 (2016).https://doi.org/10.1088/0957-4484/27/2/025704 .

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.”https://doi.org/10.1039/c6cp05661j__Physical Chemistry Chemical Physics 18 (2016): 32891–902.https://doi.org/10.1039/c6cp05661j .

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.”https://doi.org/10.1021/acsnano.5b05925__ACS Nano 10 (2016): 810–14.https://doi.org/10.1021/acsnano.5b05925 .

Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1xTaxO3 Mixed Crystals.”https://doi.org/10.1103/physrevb.93.184305__Physical Review B, 2016.https://doi.org/10.1103/physrevb.93.184305 .

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.”https://doi.org/10.1088/0953-8984/27/38/385402__Journal of Physics: Condensed Matter 27, no. 38 (2015).https://doi.org/10.1088/0953-8984/27/38/385402 .

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.”https://doi.org/10.1103/physrevb.92.220418__Physical Review B 92, no. 22 (2015).https://doi.org/10.1103/physrevb.92.220418 .

Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.”https://doi.org/10.1016/j.susc.2015.01.013__Surface Science, 2015, 278–81.https://doi.org/10.1016/j.susc.2015.01.013 .

Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.”https://doi.org/10.1016/j.susc.2015.03.007__Surface Science, 2015, 260–65.https://doi.org/10.1016/j.susc.2015.03.007 .

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.”https://doi.org/10.1103/physrevb.92.085426__Physical Review B 92, no. 8 (2015).https://doi.org/10.1103/physrevb.92.085426 .

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.”https://doi.org/10.1016/j.susc.2015.07.020__Surface Science 641 (2015): 231–36.https://doi.org/10.1016/j.susc.2015.07.020 .

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.”https://doi.org/10.1002/jcc.23983__Journal of Computational Chemistry 36, no. 21–22 (2015): 1672–85.https://doi.org/10.1002/jcc.23983 .

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.”https://doi.org/10.1021/acs.jpcc.5b03816__The Journal of Physical Chemistry C 119 (2015): 16947–53.https://doi.org/10.1021/acs.jpcc.5b03816 .

Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in HT.”https://doi.org/10.1021/acs.jpcb.5b03615__The Journal of Physical Chemistry B 119 (2015): 6481–91.https://doi.org/10.1021/acs.jpcb.5b03615 .

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.”https://doi.org/10.1103/physrevb.91.195441__Physical Review B 91, no. 19 (2015).https://doi.org/10.1103/physrevb.91.195441 .

Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).”https://doi.org/10.1039/c4cp05271d__Physical Chemistry Chemical Physics 17 (2015): 8776–83.https://doi.org/10.1039/c4cp05271d .

Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.”https://doi.org/10.1016/j.commatsci.2015.03.025__Computational Materials Science 103 (2015): 145–50.https://doi.org/10.1016/j.commatsci.2015.03.025 .

Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).”https://doi.org/10.1039/c4cp05271d__Physical Chemistry Chemical Physics 17 (2015): 8776–83.https://doi.org/10.1039/c4cp05271d .

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.”https://doi.org/10.1103/physrevb.91.094109__Physical Review B 91 (2015).https://doi.org/10.1103/physrevb.91.094109 .

Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”https://doi.org/10.1103/physrevb.91.035302__Physical Review B 91 (2015).https://doi.org/10.1103/physrevb.91.035302 .

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.”https://doi.org/10.1016/j.ica.2015.03.015__Inorganica Chimica Acta 430 (2015): 225–38.https://doi.org/10.1016/j.ica.2015.03.015 .

Oreshnikov, I., R. Driben, and A. V. Yulin. “Interaction of High-Order Solitons with External Dispersive Waves.”https://doi.org/10.1364/ol.40.005554__Optics Letters, 2015.https://doi.org/10.1364/ol.40.005554 .

Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3 Surfaces at Ambient Conditions.”https://doi.org/10.1021/jp502936f__The Journal of Physical Chemistry C, 2014, 10213–20.https://doi.org/10.1021/jp502936f .

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.”https://doi.org/10.1021/jp509663s__The Journal of Physical Chemistry C 118 (2014): 29911–18.https://doi.org/10.1021/jp509663s .

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.”https://doi.org/10.1103/physrevb.90.155432__Physical Review B 90, no. 15 (2014).https://doi.org/10.1103/physrevb.90.155432 .

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).”https://doi.org/10.1002/jcc.23740__Journal of Computational Chemistry 35, no. 29–30 (2014): 2146–61.https://doi.org/10.1002/jcc.23740 .

Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1xO2hybrid Oxides.”https://doi.org/10.1088/0953-8984/26/25/253201__Journal of Physics: Condensed Matter 26 (2014).https://doi.org/10.1088/0953-8984/26/25/253201 .

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).”https://doi.org/10.1021/jp500170t__The Journal of Physical Chemistry C 118 (2014): 8007–13.https://doi.org/10.1021/jp500170t .

Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.”https://doi.org/10.1103/physrevb.89.165431__Physical Review B 89, no. 16 (2014).https://doi.org/10.1103/physrevb.89.165431 .

Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.”https://doi.org/10.1103/physrevb.89.094111__Physical Review B 89, no. 9 (2014).https://doi.org/10.1103/physrevb.89.094111 .

Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.”https://doi.org/10.1016/j.apsusc.2014.01.104__Applied Surface Science, 2014, 70–78.https://doi.org/10.1016/j.apsusc.2014.01.104 .

Sanna, S., Wolf Gero Schmidt, S. Rode, S. Klassen, and A. Kühnle. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.”https://doi.org/10.1103/physrevb.89.075403__Physical Review B 89, no. 7 (2014).https://doi.org/10.1103/physrevb.89.075403 .

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.”https://doi.org/10.1007/978-3-319-02165-2_8__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 .

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.”https://doi.org/10.1002/jcc.23449__Journal of Computational Chemistry 35, no. 1–2 (2013): 1–17.https://doi.org/10.1002/jcc.23449 .

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:”https://doi.org/10.1103/physrevlett.111.149602__Physical Review Letters 111 (2013): 149602.https://doi.org/10.1103/physrevlett.111.149602 .

Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”https://doi.org/10.1080/00150193.2013.821904__Ferroelectrics 447 (2013): 78–85.https://doi.org/10.1080/00150193.2013.821904 .

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.”https://doi.org/10.1103/physrevb.88.115422__Physical Review B 88 (2013).https://doi.org/10.1103/physrevb.88.115422 .