Simon, Jens, Alexander Reinefeld, and Oliver Heinz. “Large-Scale SCI Clusters in Practice: Architecture and Performance in SCI.”https://doi.org/10.1007/10704208__In SCI: Scalable Coherent Interface. Architecture and Software for High-Performance Compute Clusters, edited by Hermann Hellwagner and Alexander Reinefeld, 1734:367–81. Lecture Notes in Computer Science (LNCS). Berlin / Heidelberg: Springer, 1999.https://doi.org/10.1007/10704208 .

Schmidt, Wolf Gero, F. Bechstedt, W. Lu, and J. Bernholc. “Interplay of Surface Reconstruction and Surface Electric Fields in the Optical Anisotropy of GaAs(001).”https://doi.org/10.1103/physrevb.66.085334__Physical Review B 66 (2002): 0855334.https://doi.org/10.1103/physrevb.66.085334 .

Schumacher, Stefan, G. Czycholl, F. Jahnke, I. Kudyk, H. I. Rückmann, J. Gutowski, A. Gust, G. Alexe, and D. Hommel. “Polariton Propagation in Shallow-Confinement Heterostructures: Microscopic Theory and Experiment Showing the Breakdown of the Dead-Layer Concept.”https://doi.org/10.1103/physrevb.70.235340__Physical Review B, 2005.https://doi.org/10.1103/physrevb.70.235340 .

Schumacher, Stefan, G. Czycholl, F. Jahnke, I. Kudyk, L. Wischmeier, I. Rückmann, T. Voss, J. Gutowski, A. Gust, and D. Hommel. “Coherent Propagation of Polaritons in Semiconductor Heterostructures: Nonlinear Pulse Transmission in Theory and Experiment.”https://doi.org/10.1103/physrevb.72.081308__Physical Review B, 2005.https://doi.org/10.1103/physrevb.72.081308 .

Schulz, S., Stefan Schumacher, and G. Czycholl. “Tight-Binding Model for Semiconductor Quantum Dots with a Wurtzite Crystal Structure: From One-Particle Properties to Coulomb Correlations and Optical Spectra.”https://doi.org/10.1103/physrevb.73.245327__Physical Review B, 2006.https://doi.org/10.1103/physrevb.73.245327 .

Letzig, T., F. Willig, P. H. Hahn, and Wolf Gero Schmidt. “Experimental and Theoretical Evidence for a Hydrogen Stabilizedc(2×2)Reconstruction of the P-Rich InP(001) Surface.”https://doi.org/10.1103/physrevb.74.245307__Physical Review B 74, no. 24 (2006).https://doi.org/10.1103/physrevb.74.245307 .

Blankenburg, S., and Wolf Gero Schmidt. “Adsorption of Phenylglycine on Copper: Density Functional Calculations.”https://doi.org/10.1103/physrevb.74.155419__Physical Review B 74, no. 15 (2006).https://doi.org/10.1103/physrevb.74.155419 .

Thierfelder, C., A. Hermann, P. Schwerdtfeger, and Wolf Gero Schmidt. “Strongly Bonded Water Monomers on the Ice Ih Basal Plane: Density-Functional Calculations.”https://doi.org/10.1103/physrevb.74.045422__Physical Review B 74, no. 4 (2006).https://doi.org/10.1103/physrevb.74.045422 .

Biering, S., A. Hermann, and Wolf Gero Schmidt. “Adsorption of Water on Chlorine-Terminated Si(111) from First Principles: Substrate-Induced Ordering versus Intermolecular Interactions.”https://doi.org/10.1103/physrevb.73.235429__Physical Review B 73, no. 23 (2006).https://doi.org/10.1103/physrevb.73.235429 .

Thierfelder, C., and Wolf Gero Schmidt. “Ethanol Adsorbed on Ice: A First-Principles Study.”https://doi.org/10.1103/physrevb.76.195426__Physical Review B 76, no. 19 (2007).https://doi.org/10.1103/physrevb.76.195426 .

Blankenburg, S., and Wolf Gero Schmidt. “Long-Range Chiral Recognition Due to Substrate Locking and Substrate-Adsorbate Charge Transfer.”https://doi.org/10.1103/physrevlett.99.196107__Physical Review Letters 99, no. 19 (2007).https://doi.org/10.1103/physrevlett.99.196107 .

Blankenburg, S, and Wolf Gero Schmidt. “Steric Effects and Chirality in the Adsorption of Glycine and Phenylglycine on Cu(110).”https://doi.org/10.1088/0957-4484/18/42/424030__Nanotechnology 18 (2007).https://doi.org/10.1088/0957-4484/18/42/424030 .

Wippermann, S., Wolf Gero Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, and F. Bechstedt. “Quantum Conductance of In Nanowires on Si(111) from First Principles Calculations.”https://doi.org/10.1016/j.susc.2007.04.053__Surface Science, 2007, 4045–47.https://doi.org/10.1016/j.susc.2007.04.053 .

Stekolnikov, A. A., K. Seino, F. Bechstedt, S. Wippermann, Wolf Gero Schmidt, A. Calzolari, and M. Buongiorno Nardelli. “Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance.”https://doi.org/10.1103/physrevlett.98.026105__Physical Review Letters 98, no. 2 (2007).https://doi.org/10.1103/physrevlett.98.026105 .

Wippermann, S., and Wolf Gero Schmidt. “Optical Anisotropy of the In/Si(111)(4×1)/(8×2) Nanowire Array.”https://doi.org/10.1016/j.susc.2008.11.013__Surface Science 603 (2008): 247–50.https://doi.org/10.1016/j.susc.2008.11.013 .

Wippermann, S., and Wolf Gero Schmidt. “Water Adsorption on Clean Ni(111) and p(2×2)-Ni(111)-O Surfaces Calculated from First Principles.”https://doi.org/10.1103/physrevb.78.235439__Physical Review B 78, no. 23 (2008).https://doi.org/10.1103/physrevb.78.235439 .

Blankenburg, S., and Wolf Gero Schmidt. “Spatial Modulation of Molecular Adsorption Energies Due to Indirect Interaction.”https://doi.org/10.1103/physrevb.78.233411__Physical Review B 78 (2008).https://doi.org/10.1103/physrevb.78.233411 .

Rauls, E., and Wolf Gero Schmidt. “Influence of the Side Group Aromaticity on the Organic Molecule Adsorption on Cu(110).”https://doi.org/10.1021/jp8037297__Journal of Physical Chemistry C 112 (2008): 11490–94.https://doi.org/10.1021/jp8037297 .

Rauls, E., S. J. Dijkstra, and Wolf Gero Schmidt. “Atomic Structure and Energetics of Thec-GaN(001) Surface.”https://doi.org/10.1103/physrevb.78.113302__Physical Review B 78, no. 11 (2008).https://doi.org/10.1103/physrevb.78.113302 .

Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “DFT Calculations of Adenine Adsorption on Coin Metal (110) Surfaces.”https://doi.org/10.1016/j.susc.2008.04.029__Surface Science 602 (2008): 2170–74.https://doi.org/10.1016/j.susc.2008.04.029 .

Hermann, A., Wolf Gero Schmidt, and P. Schwerdtfeger. “Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects.”https://doi.org/10.1103/physrevlett.100.207403__Physical Review Letters 100, no. 20 (2008).https://doi.org/10.1103/physrevlett.100.207403 .

Hermann, A, P Schwerdtfeger, and Wolf Gero Schmidt. “Theoretical Study of the Localization of Excess Electrons at the Surface of Ice.”https://doi.org/10.1088/0953-8984/20/22/225003__Journal of Physics: Condensed Matter 20 (2008).https://doi.org/10.1088/0953-8984/20/22/225003 .

Wippermann, S., N. Koch, and Wolf Gero Schmidt. “Adatom-Induced Conductance Modification of In Nanowires: Potential-Well Scattering and Structural Effects.”https://doi.org/10.1103/physrevlett.100.106802__Physical Review Letters 100, no. 10 (2008).https://doi.org/10.1103/physrevlett.100.106802 .

Lange, B., and Wolf Gero Schmidt. “Ammonia Adsorption on Cl/Si(001): First-Principles Calculations.”https://doi.org/10.1016/j.susc.2008.01.024__Surface Science 602 (2008): 1207–11.https://doi.org/10.1016/j.susc.2008.01.024 .

Schmidt, Wolf Gero, M. Albrecht, S. Wippermann, S. Blankenburg, E. Rauls, F. Fuchs, C. Rödl, J. Furthmüller, and A. Hermann. “LiNbO3ground- and Excited-State Properties from First-Principles Calculations.”https://doi.org/10.1103/physrevb.77.035106__Physical Review B 77 (2008).https://doi.org/10.1103/physrevb.77.035106 .

Kwong, N. H., Stefan Schumacher, and R. Binder. “Electron-Spin Beat Susceptibility of Excitons in Semiconductor Quantum Wells.”https://doi.org/10.1103/physrevlett.103.056405__Physical Review Letters, 2009.https://doi.org/10.1103/physrevlett.103.056405 .

Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.”https://doi.org/10.1002/pssc.200982459__Physica Status Solidi (C), 2009, 153–56.https://doi.org/10.1002/pssc.200982459 .

Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.”https://doi.org/10.1002/pssc.200982459__Physica Status Solidi (C) 7, no. 2 (2009): 153–56.https://doi.org/10.1002/pssc.200982459 .

Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.”https://doi.org/10.1002/pssc.200982456__Physica Status Solidi (C), 2009, 145–48.https://doi.org/10.1002/pssc.200982456 .

Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initioinvestigation of the LiNbO3(0001) Surface.”https://doi.org/10.1002/pssc.200982456__Physica Status Solidi (C) 7, no. 2 (2009): 145–48.https://doi.org/10.1002/pssc.200982456 .

Wippermann, S., Wolf Gero Schmidt, P. Thissen, and Guido Grundmeier. “Dissociative and Molecular Adsorption of Water On;1-Al2O3(0001).”https://doi.org/10.1002/pssc.200982423__Physica Status Solidi (C) 7, no. 2 (2009): 137–40.https://doi.org/10.1002/pssc.200982423 .

Scholle, A., S. Greulich-Weber, E. Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.”https://doi.org/10.1016/j.physb.2009.08.123__Physica B: Condensed Matter 404 (2009): 4742–44.https://doi.org/10.1016/j.physb.2009.08.123 .

Thissen, P., G. Grundmeier, S. Wippermann, and Wolf Gero Schmidt. “Water Adsorption on the ;1-Al2O3(0001) Surface.”https://doi.org/10.1103/physrevb.80.245403__Physical Review B 80, no. 24 (2009).https://doi.org/10.1103/physrevb.80.245403 .

Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.”https://doi.org/10.1103/physrevb.80.104120__Physical Review B 80, no. 10 (2009).https://doi.org/10.1103/physrevb.80.104120 .

Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures.”https://doi.org/10.1021/jp902337p__The Journal of Physical Chemistry C 113 (2009): 12653–57.https://doi.org/10.1021/jp902337p .

Chandola, S., K. Hinrichs, M. Gensch, N. Esser, S. Wippermann, Wolf Gero Schmidt, F. Bechstedt, K. Fleischer, and J. F. McGilp. “Structure of Si(111)-In Nanowires Determined from the Midinfrared Optical Response.”https://doi.org/10.1103/physrevlett.102.226805__Physical Review Letters 102, no. 22 (2009).https://doi.org/10.1103/physrevlett.102.226805 .

Blankenburg, S, and Wolf Gero Schmidt. “Glutamic Acid Adsorbed on Ag(110): Direct and Indirect Molecular Interactions.”https://doi.org/10.1088/0953-8984/21/18/185001__Journal of Physics: Condensed Matter 21 (2009).https://doi.org/10.1088/0953-8984/21/18/185001 .

Lange, B., R. Posner, K. Pohl, C. Thierfelder, Guido Grundmeier, S. Blankenburg, and Wolf Gero Schmidt. “Water Adsorption on Hydrogenated Si(111) Surfaces.”https://doi.org/10.1016/j.susc.2008.10.030__Surface Science 603 (2009): 60–64.https://doi.org/10.1016/j.susc.2008.10.030 .

Landmann, M., E. Rauls, and Wolf Gero Schmidt. “First-Principles Calculations of Clean Au(110) Surfaces and Chemisorption of Atomic Oxygen.”https://doi.org/10.1103/physrevb.79.045412__Physical Review B 79, no. 4 (2009).https://doi.org/10.1103/physrevb.79.045412 .

Giannozzi, Paolo, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.”https://doi.org/10.1088/0953-8984/21/39/395502__Journal of Physics: Condensed Matter 21, no. 39 (2009).https://doi.org/10.1088/0953-8984/21/39/395502 .

Schumacher, Stefan, Ian Galbraith, Arvydas Ruseckas, Graham A. Turnbull, and Ifor D. W. Samuel. “Dynamics of Photoexcitation and Stimulated Optical Emission in Conjugated Polymers: A Multiscale Quantum-Chemistry and Maxwell-Bloch-Equations Approach.”https://doi.org/10.1103/physrevb.81.245407__Physical Review B, 2010.https://doi.org/10.1103/physrevb.81.245407 .

Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Do We Know the Band Gap of Lithium Niobate?”https://doi.org/10.1002/pssc.200982473__Physica Status Solidi C 7, no. 2 (2010): 362–65.https://doi.org/10.1002/pssc.200982473 .

Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.”https://doi.org/10.1002/pssc.200982462__Physica Status Solidi (C) 7, no. 2 (2010): 157–60.https://doi.org/10.1002/pssc.200982462 .

Wippermann, S., Wolf Gero Schmidt, F. Bechstedt, S. Chandola, K. Hinrichs, M. Gensch, N. Esser, K. Fleischer, and J. F. McGilp. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.”https://doi.org/10.1002/pssc.200982413__Physica Status Solidi (C) 7, no. 2 (2010): 133–36.https://doi.org/10.1002/pssc.200982413 .

Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.”https://doi.org/10.1021/jz101389u__The Journal of Physical Chemistry Letters 1 (2010): 3266–70.https://doi.org/10.1021/jz101389u .

Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array.”https://doi.org/10.1103/physrevlett.105.126102__Physical Review Letters 105, no. 12 (2010).https://doi.org/10.1103/physrevlett.105.126102 .

Krivosheeva, A.V., S. Sanna, and Wolf Gero Schmidt. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).”https://doi.org/10.1016/j.commatsci.2010.06.043__Computational Materials Science 49, no. 4 (2010): 895–98.https://doi.org/10.1016/j.commatsci.2010.06.043 .

Rauls, E., J. Wiebe, and Wolf Gero Schmidt. “Understanding the Cubic AlN Growth Plane from First Principles.”https://doi.org/10.1016/j.jcrysgro.2010.07.027__Journal of Crystal Growth 312 (2010): 2892–95.https://doi.org/10.1016/j.jcrysgro.2010.07.027 .

Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water Adsorption and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).”https://doi.org/10.1103/physrevb.82.115402__Physical Review B 82, no. 11 (2010).https://doi.org/10.1103/physrevb.82.115402 .

Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut Surfaces Fromab Initiotheory.”https://doi.org/10.1103/physrevb.81.214116__Physical Review B 81, no. 21 (2010).https://doi.org/10.1103/physrevb.81.214116 .

Sanna, Simone, and Wolf Gero Schmidt. “GaN/LiNbO3 (0001) Interface Formation Calculated from First-Principles.”https://doi.org/10.1016/j.apsusc.2010.03.098__Applied Surface Science 256 (2010): 5740–43.https://doi.org/10.1016/j.apsusc.2010.03.098 .

Rauls, E., S. Blankenburg, and Wolf Gero Schmidt. “Chemical Reactivity on Surfaces: Modeling the Imide Synthesis from DATP and PTCDA on Au(111).”https://doi.org/10.1103/physrevb.81.125401__Physical Review B 81, no. 12 (2010).https://doi.org/10.1103/physrevb.81.125401 .

Sanna, Simone, and Wolf Gero Schmidt. “GaN Growth on LiNbO3 (0001) - a First-Principles Simulation.”https://doi.org/10.1002/pssc.200983649__Physica Status Solidi (C) 7, no. 7–8 (2010): 2272–74.https://doi.org/10.1002/pssc.200983649 .

Blankenburg, S., and Wolf Gero Schmidt. “Temperature Dependent Stability of Self-Assembled Molecular Rows.”https://doi.org/10.1002/pssc.200982460__Physica Status Solidi (C) 7, no. 2 (2010): 415–17.https://doi.org/10.1002/pssc.200982460 .

Blankenburg, S., E. Rauls, and Wolf Gero Schmidt. “The Physics of Highly Ordered Molecular Rows.”https://doi.org/10.1002/pssc.200982459__Physica Status Solidi (C) 7, no. 2 (2010): 153–56.https://doi.org/10.1002/pssc.200982459 .

Sanna, Simone, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Ab Initio Investigation of the LiNbO3(0001) Surface.”https://doi.org/10.1002/pssc.200982456__Physica Status Solidi (C) 7, no. 2 (2010): 145–48.https://doi.org/10.1002/pssc.200982456 .

Wippermann, S., Wolf Gero Schmidt, P. Thissen, and G. Grundmeier. “Dissociative and Molecular Adsorption of Water On;1-Al2O3(0001).”https://doi.org/10.1002/pssc.200982423__Physica Status Solidi (C) 7, no. 2 (2010): 137–40.https://doi.org/10.1002/pssc.200982423 .

Priyadarshi, S., A. M. Racu, K. Pierz, U. Siegner, M. Bieler, H. T. Duc, Jens Förstner, and Torsten Meier. “Reversal of Coherently Controlled Ultrafast Photocurrents by Band Mixing in Undoped GaAs Quantum Wells.”https://doi.org/10.1103/physrevlett.104.217401__Physical Review Letters 104, no. 21 (2010).https://doi.org/10.1103/physrevlett.104.217401 .

Piegdon, Karoline A., Stefan Declair, Jens Förstner, Torsten Meier, Heiner Matthias, Martin Urbanski, Heinz-Siegfried Kitzerow, et al. “Tuning Quantum-Dot Based Photonic Devices with Liquid Crystals.”https://doi.org/10.1364/oe.18.007946__Optics Express 18, no. 8 (2010).https://doi.org/10.1364/oe.18.007946 .

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.”https://doi.org/10.1103/physrevb.84.115416__Physical Review B 84, no. 11 (2011).https://doi.org/10.1103/physrevb.84.115416 .

Santos, L. S. dos, Wolf Gero Schmidt, and E. Rauls. “Group-VII Point Defects in ZnSe.”https://doi.org/10.1103/physrevb.84.115201__Physical Review B 84, no. 11 (2011).https://doi.org/10.1103/physrevb.84.115201 .

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.”https://doi.org/10.1021/nn201708c__ACS Nano 5, no. 8 (2011): 6480–86.https://doi.org/10.1021/nn201708c .

Mietze, C., M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F. H. Julien, Wolf Gero Schmidt, K. Lischka, and Donat Josef As. “Band Offsets in Cubic GaN/AlN Superlattices.”https://doi.org/10.1103/physrevb.83.195301__Physical Review B 83, no. 19 (2011).https://doi.org/10.1103/physrevb.83.195301 .

Müllegger, S., M. Rashidi, T. Lengauer, E. Rauls, Wolf Gero Schmidt, G. Knör, W. Schöfberger, and R. Koch. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).”https://doi.org/10.1103/physrevb.83.165416__Physical Review B 83, no. 16 (2011).https://doi.org/10.1103/physrevb.83.165416 .

Thierfelder, C., M. Witte, S. Blankenburg, E. Rauls, and Wolf Gero Schmidt. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.”https://doi.org/10.1016/j.susc.2011.01.012__Surface Science 605 (2011): 746–49.https://doi.org/10.1016/j.susc.2011.01.012 .

Sanna, S., G. Berth, W. Hahn, A. Widhalm, A. Zrenner, and Wolf Gero Schmidt. “Vibrational Properties of the LiNbO3 Z-Surfaces.”https://doi.org/10.1109/tuffc.2011.2012__IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 58, no. 9 (2011): 1751–56.https://doi.org/10.1109/tuffc.2011.2012 .

Sanna, S., C. Thierfelder, S. Wippermann, T. P. Sinha, and Wolf Gero Schmidt. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.”https://doi.org/10.1103/physrevb.83.054112__Physical Review B 83, no. 5 (2011).https://doi.org/10.1103/physrevb.83.054112 .

Sanna, S., Gerhard Berth, W. Hahn, A. Widhalm, Artur Zrenner, and Wolf Gero Schmidt. “Localised Phonon Modes at LiNbO3(0001) Surfaces.”https://doi.org/10.1080/00150193.2011.594396__Ferroelectrics 419, no. 1 (2011): 1–8.https://doi.org/10.1080/00150193.2011.594396 .

Wiebeler, Christian, Raphael Tautz, Jochen Feldmann, Elizabeth von Hauff, Enrico Da Como, and Stefan Schumacher. “Spectral Signatures of Polarons in Conjugated Co-Polymers.”https://doi.org/10.1021/jp3084869__The Journal of Physical Chemistry B, 2012, 4454–60.https://doi.org/10.1021/jp3084869 .

Montgomery, Neil A., Gordon J. Hedley, Arvydas Ruseckas, Jean-Christophe Denis, Stefan Schumacher, Alexander L. Kanibolotsky, Peter J. Skabara, Ian Galbraith, Graham A. Turnbull, and Ifor D. W. Samuel. “Dynamics of Fluorescence Depolarisation in Star-Shaped Oligofluorene-Truxene Molecules.”https://doi.org/10.1039/c2cp24141b__Physical Chemistry Chemical Physics, 2012.https://doi.org/10.1039/c2cp24141b .

Reuter, Corin, Meike Frantz, Christian Lauter, Holger Block, and Thomas Tröster. “Simulation and Testing of Hybrid Structures Consisting of Press-Hardened Steel and CFRP,” 2012.

Lauter, Christian, Meike Frantz, J. P. Kohler, and Thomas Tröster. “Crash Tests of Hybrid Structures Consisting of Sheet Metal and Local CFRP Reinforcements,” 2012.

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.”https://doi.org/10.1021/jp307316r__The Journal of Physical Chemistry C 116 (2012): 24098–106.https://doi.org/10.1021/jp307316r .

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.”https://doi.org/10.1103/physrevlett.109.186101__Physical Review Letters 109, no. 18 (2012).https://doi.org/10.1103/physrevlett.109.186101 .

Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.”https://doi.org/10.1109/tuffc.2012.2408__IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59, no. 9 (2012): 1925–28.https://doi.org/10.1109/tuffc.2012.2408 .

Riefer, Arthur, Simone Sanna, Alexander V. Gavrilenko, and Wolf Gero Schmidt. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.”https://doi.org/10.1109/tuffc.2012.2409__IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control 59, no. 9 (2012): 1929–33.https://doi.org/10.1109/tuffc.2012.2409 .

Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.”https://doi.org/10.1103/physrevb.86.125410__Physical Review B 86, no. 12 (2012).https://doi.org/10.1103/physrevb.86.125410 .

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.”https://doi.org/10.1103/physrevb.86.075468__Physical Review B 86, no. 7 (2012).https://doi.org/10.1103/physrevb.86.075468 .

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.”https://doi.org/10.1103/physrevb.86.064201__Physical Review B 86, no. 6 (2012).https://doi.org/10.1103/physrevb.86.064201 .

Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.”https://doi.org/10.1016/j.susc.2012.03.010__Surface Science 606 (2012): 1120–25.https://doi.org/10.1016/j.susc.2012.03.010 .

Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.”https://doi.org/10.1088/0953-8984/24/19/195503__Journal of Physics: Condensed Matter 24 (2012).https://doi.org/10.1088/0953-8984/24/19/195503 .

Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.”https://doi.org/10.1103/physrevb.85.165202__Physical Review B 85, no. 16 (2012).https://doi.org/10.1103/physrevb.85.165202 .

Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of O/MgO(100).”https://doi.org/10.1016/j.susc.2012.01.018__Surface Science 606 (2012): 902–7.https://doi.org/10.1016/j.susc.2012.01.018 .

Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H at the LiNbO3(0001) Surface.”https://doi.org/10.1002/pssc.201100534__Physica Status Solidi (C) 9, no. 6 (2012): 1361–65.https://doi.org/10.1002/pssc.201100534 .

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.”https://doi.org/10.1002/pssb.201100457__Physica Status Solidi (B) 249, no. 2 (2012): 343–59.https://doi.org/10.1002/pssb.201100457 .

Schumacher, Stefan, Jens Förstner, Artur Zrenner, Matthias Florian, Christopher Gies, Paul Gartner, and Frank Jahnke. “Cavity-Assisted Emission of Polarization-Entangled Photons from Biexcitons in Quantum Dots with Fine-Structure Splitting.”https://doi.org/10.1364/oe.20.005335__Optics Express 20, no. 5 (2012): 5335–42.https://doi.org/10.1364/oe.20.005335 .

Reichelt, Matthias, Andrea Walther, and Torsten Meier. “Tailoring the High-Harmonic Emission in Two-Level Systems and Semiconductors by Pulse Shaping.”https://doi.org/10.1364/josab.29.000a36__Journal of the Optical Society of America B 29, no. 2 (2012).https://doi.org/10.1364/josab.29.000a36 .

Gorny, B., Frederik Hankeln, Christian Lauter, H. C. Schmidt, U. Damerow, Rolf Mahnken, H. J. Maier, Thomas Tröster, and Werner Homberg. “Simulation and Manufacturing of Deep Drawn Parts Reinforced by Carbon Fibre Prepregs,” 2012.

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 .

Ardizzone, Vincenzo, Przemyslaw Lewandowski, M. H. Luk, Y. C. Tse, N. H. Kwong, Andreas Lücke, Marco Abbarchi, et al. “Formation and Control of Turing Patterns in a Coherent Quantum Fluid.”https://doi.org/10.1038/srep03016__Scientific Reports, 2013.https://doi.org/10.1038/srep03016 .

Tautz, Raphael, Enrico Da Como, Christian Wiebeler, Giancarlo Soavi, Ines Dumsch, Nils Fröhlich, Giulia Grancini, et al. “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.”https://doi.org/10.1021/ja309252a__Journal of the American Chemical Society, 2013, 4282–90.https://doi.org/10.1021/ja309252a .

Luk, M. H., Y. C. Tse, N. H. Kwong, P. T. Leung, Przemyslaw Lewandowski, R. Binder, and Stefan Schumacher. “Transverse Optical Instability Patterns in Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.”https://doi.org/10.1103/physrevb.87.205307__Physical Review B, 2013.https://doi.org/10.1103/physrevb.87.205307 .

Ling, Sanliang, Stefan Schumacher, Ian Galbraith, and Martin J. Paterson. “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes.”https://doi.org/10.1021/jp401359a__The Journal of Physical Chemistry C, 2013, 6889–95.https://doi.org/10.1021/jp401359a .

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 .

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 .

Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).”https://doi.org/10.1016/j.susc.2013.08.003__Surface Science 617 (2013): 242–48.https://doi.org/10.1016/j.susc.2013.08.003 .

Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.”https://doi.org/10.1103/PhysRevB.87.195208__Physical Review B 87, no. 19 (2013).https://doi.org/10.1103/PhysRevB.87.195208 .

Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-;c-Oxo and ;c-:-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”https://doi.org/10.1002/jcc.23230__Journal of Computational Chemistry 34 (2013): 1035–45.https://doi.org/10.1002/jcc.23230 .

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.”https://doi.org/10.1103/physrevlett.110.136803__Physical Review Letters 110, no. 13 (2013).https://doi.org/10.1103/physrevlett.110.136803 .