Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”10.1039/c6cp05661j__Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
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DOI: 10.1039/c6cp05661j

Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.”10.1103/PhysRevB.93.075205__Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
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DOI: 10.1103/PhysRevB.93.075205
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Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”10.1002/pssb.201552576__Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
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Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).”10.1103/physrevb.94.205431__Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431.
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DOI: 10.1103/physrevb.94.205431

Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.”10.1021/acs.inorgchem.6b01704__Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
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Witte, Matthias, et al. “Optical Response of the Cu2diamond Core in Cu2II(NGuaS)2Cl2.”10.1002/jcc.24439__Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
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Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”10.1103/physrevb.94.075417__Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
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DOI: 10.1103/physrevb.94.075417

Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles.”10.1021/acs.jpcb.6b03598__The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
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DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.”10.1021/acs.jpcc.6b01956__The Journal of Physical Chemistry C, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
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DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).”10.1103/physrevb.93.241407__Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
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DOI: 10.1103/physrevb.93.241407

Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.”10.1103/physrevb.93.195407__Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
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DOI: 10.1103/physrevb.93.195407

Witte, M., et al. “Density Functional Theory of the CuA-like Cu2 Diamond Core in Cu 2II(NGuaS)2Cl2.”10.1002/jcc.24289__Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
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DOI: 10.1002/jcc.24289

Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.”10.1103/physrevb.93.125412__Physical Review B, 2016, doi:10.1103/physrevb.93.125412.
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DOI: 10.1103/physrevb.93.125412

Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.”10.1002/anie.201508404__Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
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DOI: 10.1002/anie.201508404

Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).”10.1088/0957-4484/27/2/025704__Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
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Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”10.1039/c6cp05661j__Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.”10.1021/acsnano.5b05925__ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925.
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DOI: 10.1021/acsnano.5b05925

Rüsing, Michael, et al. “Vibrational Properties of LiNb1xTaxO3 Mixed Crystals.”10.1103/physrevb.93.184305__Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
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DOI: 10.1103/physrevb.93.184305

Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.”10.1088/0953-8984/27/38/385402__Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.
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DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.”10.1103/physrevb.92.220418__Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
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DOI: 10.1103/physrevb.92.220418

Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.”10.1016/j.susc.2015.01.013__Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013.
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DOI: 10.1016/j.susc.2015.01.013

Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.”10.1016/j.susc.2015.03.007__Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007.
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DOI: 10.1016/j.susc.2015.03.007

Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.”10.1103/physrevb.92.085426__Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426.
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DOI: 10.1103/physrevb.92.085426

Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.”10.1016/j.susc.2015.07.020__Surface Science, vol. 641, 2015, pp. 231–36, doi:10.1016/j.susc.2015.07.020.
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DOI: 10.1016/j.susc.2015.07.020

Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations.”10.1002/jcc.23983__Journal of Computational Chemistry, vol. 36, no. 21–22, 2015, pp. 1672–85, doi:10.1002/jcc.23983.
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

Thissen, Peter, et al. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.”10.1021/acs.jpcc.5b03816__The Journal of Physical Chemistry C, vol. 119, 2015, pp. 16947–53, doi:10.1021/acs.jpcc.5b03816.
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DOI: 10.1021/acs.jpcc.5b03816

Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in HT.”10.1021/acs.jpcb.5b03615__The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
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DOI: 10.1021/acs.jpcb.5b03615

Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.”10.1103/physrevb.91.195441__Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
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DOI: 10.1103/physrevb.91.195441

Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).”10.1039/c4cp05271d__Physical Chemistry Chemical Physics, vol. 17, 2015, pp. 8776–83, doi:10.1039/c4cp05271d.
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DOI: 10.1039/c4cp05271d

Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.”10.1016/j.commatsci.2015.03.025__Computational Materials Science, vol. 103, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025.
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DOI: 10.1016/j.commatsci.2015.03.025

Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).”10.1039/c4cp05271d__Physical Chemistry Chemical Physics, vol. 17, 2015, pp. 8776–83, doi:10.1039/c4cp05271d.
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DOI: 10.1039/c4cp05271d

Sanson, A., et al. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.”10.1103/physrevb.91.094109__Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.094109.
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”10.1103/physrevb.91.035302__Physical Review B, vol. 91, 2015, doi:10.1103/physrevb.91.035302.
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DOI: 10.1103/physrevb.91.035302

Neuba, Adam, et al. “A Panel of Peralkylated Sulfur–Guanidine Type Bases: Novel pro-Ligands for Use in Biomimetic Coordination Chemistry.”10.1016/j.ica.2015.03.015__Inorganica Chimica Acta, vol. 430, 2015, pp. 225–38, doi:10.1016/j.ica.2015.03.015.
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DOI: 10.1016/j.ica.2015.03.015

Oreshnikov, I., et al. “Interaction of High-Order Solitons with External Dispersive Waves.”10.1364/ol.40.005554__Optics Letters, 5554, 2015, doi:10.1364/ol.40.005554.
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Hölscher, Rebecca, et al. “Modeling LiNbO3 Surfaces at Ambient Conditions.”10.1021/jp502936f__The Journal of Physical Chemistry C, 2014, pp. 10213–20, doi:10.1021/jp502936f.
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DOI: 10.1021/jp502936f

Guo, Q., et al. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.”10.1021/jp509663s__The Journal of Physical Chemistry C, vol. 118, 2014, pp. 29911–18, doi:10.1021/jp509663s.
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DOI: 10.1021/jp509663s

Oh, Deok Mahn, et al. “Oxygen Adsorbates on the Si(111)4×1-In Metallic Atomic Wire: Scanning Tunneling Microscopy and Density-Functional Theory Calculations.”10.1103/physrevb.90.155432__Physical Review B, vol. 90, no. 15, 2014, doi:10.1103/physrevb.90.155432.
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DOI: 10.1103/physrevb.90.155432

Hoffmann, Alexander, et al. “Geometrical and Optical Benchmarking of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II).”10.1002/jcc.23740__Journal of Computational Chemistry, vol. 35, no. 29–30, 2014, pp. 2146–61, doi:10.1002/jcc.23740.
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Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1xO2hybrid Oxides.”10.1088/0953-8984/26/25/253201__Journal of Physics: Condensed Matter, vol. 26, 253201, 2014, doi:10.1088/0953-8984/26/25/253201.
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Sanna, Simone, et al. “Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001).”10.1021/jp500170t__The Journal of Physical Chemistry C, vol. 118, 2014, pp. 8007–13, doi:10.1021/jp500170t.
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DOI: 10.1021/jp500170t

Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.”10.1103/physrevb.89.165431__Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
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DOI: 10.1103/physrevb.89.165431

Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.”10.1103/physrevb.89.094111__Physical Review B, vol. 89, no. 9, 2014, doi:10.1103/physrevb.89.094111.
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DOI: 10.1103/physrevb.89.094111

Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.”10.1016/j.apsusc.2014.01.104__Applied Surface Science, 2014, pp. 70–78, doi:10.1016/j.apsusc.2014.01.104.
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DOI: 10.1016/j.apsusc.2014.01.104

Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.”10.1103/physrevb.89.075403__Physical Review B, vol. 89, no. 7, 2014, doi:10.1103/physrevb.89.075403.
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DOI: 10.1103/physrevb.89.075403

Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.”10.1007/978-3-319-02165-2_8__High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
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Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory.”10.1002/jcc.23449__Journal of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.
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Frigge, T., et al. “Friggeet Al.Reply:”10.1103/physrevlett.111.149602__Physical Review Letters, vol. 111, 2013, p. 149602, doi:10.1103/physrevlett.111.149602.
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DOI: 10.1103/physrevlett.111.149602

Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”10.1080/00150193.2013.821904__Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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DOI: 10.1080/00150193.2013.821904

Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.”10.1103/physrevb.88.115422__Physical Review B, vol. 88, 2013, doi:10.1103/physrevb.88.115422.
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DOI: 10.1103/physrevb.88.115422

Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).”10.1016/j.susc.2013.08.003__Surface Science, vol. 617, 2013, pp. 242–48, doi:10.1016/j.susc.2013.08.003.
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Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.”10.1002/adfm.201202808__Advanced Functional Materials, vol. 23, 2013, pp. 3471–77, doi:10.1002/adfm.201202808.
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Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.”10.1103/PhysRevB.87.195208__Physical Review B, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
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Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.”10.1039/c2ce26388b__CrystEngComm, vol. 15, no. 21, 4225, 2013, doi:10.1039/c2ce26388b.
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Rohrmüller, M., et al. “Bis-;c-Oxo and ;c-:-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”10.1002/jcc.23230__Journal of Computational Chemistry, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
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George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.”10.1103/physrevlett.110.136803__Physical Review Letters, vol. 110, no. 13, 2013, doi:10.1103/physrevlett.110.136803.
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DOI: 10.1103/physrevlett.110.136803

Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”10.1080/00150193.2013.821904__Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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DOI: 10.1080/00150193.2013.821904

Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”10.1080/00150193.2013.821893__Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
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DOI: 10.1080/00150193.2013.821893

Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGxN.”10.1103/physrevb.87.195210__Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210.
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Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.”10.1021/jp307316r__The Journal of Physical Chemistry C, vol. 116, 2012, pp. 24098–106, doi:10.1021/jp307316r.
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Wall, Simone, et al. “Atomistic Picture of Charge Density Wave Formation at Surfaces.”10.1103/physrevlett.109.186101__Physical Review Letters, vol. 109, no. 18, 2012, doi:10.1103/physrevlett.109.186101.
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Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.”10.1109/tuffc.2012.2408__IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 59, no. 9, 2012, pp. 1925–28, doi:10.1109/tuffc.2012.2408.
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Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.”10.1109/tuffc.2012.2409__IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, vol. 59, no. 9, 2012, pp. 1929–33, doi:10.1109/tuffc.2012.2409.
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Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.”10.1103/physrevb.86.125410__Physical Review B, vol. 86, no. 12, 2012, doi:10.1103/physrevb.86.125410.
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Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.”10.1103/physrevb.86.075468__Physical Review B, vol. 86, no. 7, 2012, doi:10.1103/physrevb.86.075468.
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Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.”10.1103/physrevb.86.064201__Physical Review B, vol. 86, no. 6, 2012, doi:10.1103/physrevb.86.064201.
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Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.”10.1021/ja300270w__Journal of the American Chemical Society, vol. 134, 2012, pp. 8869–74, doi:10.1021/ja300270w.
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Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.”10.1016/j.susc.2012.03.010__Surface Science, vol. 606, 2012, pp. 1120–25, doi:10.1016/j.susc.2012.03.010.
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Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.”10.1088/0953-8984/24/19/195503__Journal of Physics: Condensed Matter, vol. 24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.
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Riefer, A., et al. “-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.”10.1103/physrevb.85.165202__Physical Review B, vol. 85, no. 16, 2012, doi:10.1103/physrevb.85.165202.
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Thissen, Peter, et al. “PH-Dependent Structure and Energetics of O/MgO(100).”10.1016/j.susc.2012.01.018__Surface Science, vol. 606, 2012, pp. 902–07, doi:10.1016/j.susc.2012.01.018.
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Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.”10.1002/pssc.201100534__Physica Status Solidi (C), vol. 9, no. 6, 2012, pp. 1361–65, doi:10.1002/pssc.201100534.
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Schmidt, Wolf Gero, et al. “In-Si(111)(4×1)/(8×2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.”10.1002/pssb.201100457__Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
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Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.”10.1002/pssc.201200198__Physica Status Solidi (c), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198.
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Berth, Gerhard, et al. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.”10.1080/00150193.2011.594774__Ferroelectrics, vol. 420, 2011, pp. 44–48, doi:10.1080/00150193.2011.594774.
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Schmidt, Wolf Gero, et al. “Influence of Na Adsorption on the Quantum Conductance and Metal-Insulator Transition of the In-Si(111)(4×1)–(8×2) Nanowire Array.”10.1103/physrevb.84.115416__Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115416.
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dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.”10.1103/physrevb.84.115201__Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115201.
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DOI: 10.1103/physrevb.84.115201

Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.”10.1021/nn201708c__ACS Nano, vol. 5, no. 8, 2011, pp. 6480–86, doi:10.1021/nn201708c.
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Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.”10.1103/physrevlett.106.196101__Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
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Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.”10.1016/j.optmat.2010.12.005__Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
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Mietze, C., et al. “Band Offsets in Cubic GaN/AlN Superlattices.”10.1103/physrevb.83.195301__Physical Review B, vol. 83, no. 19, 2011, doi:10.1103/physrevb.83.195301.
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DOI: 10.1103/physrevb.83.195301

Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on InP(001).”10.1016/j.susc.2011.01.027__Surface Science, vol. 605, 2011, pp. 824–30, doi:10.1016/j.susc.2011.01.027.
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DOI: 10.1016/j.susc.2011.01.027

Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).”10.1103/physrevb.83.165416__Physical Review B, vol. 83, no. 16, 2011, doi:10.1103/physrevb.83.165416.
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DOI: 10.1103/physrevb.83.165416

Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.”10.1016/j.susc.2011.01.012__Surface Science, vol. 605, 2011, pp. 746–49, doi:10.1016/j.susc.2011.01.012.
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Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.”10.1109/tuffc.2011.2012__IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control, vol. 58, no. 9, 2011, pp. 1751–56, doi:10.1109/tuffc.2011.2012.
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Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.”10.1103/physrevb.84.064126__Physical Review B, vol. 84, no. 6, 2011, doi:10.1103/physrevb.84.064126.
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DOI: 10.1103/physrevb.84.064126

Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.”10.1103/physrevb.83.054112__Physical Review B, vol. 83, no. 5, 2011, doi:10.1103/physrevb.83.054112.
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DOI: 10.1103/physrevb.83.054112

Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.”10.1080/00150193.2011.594396__Ferroelectrics, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:10.1080/00150193.2011.594396.
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DOI: 10.1080/00150193.2011.594396

Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”10.1002/pssc.200982473__Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
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DOI: 10.1002/pssc.200982473
WoS: 000284313000057

Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.”10.1002/pssc.200982462__Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
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DOI: 10.1002/pssc.200982462

Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.”10.1002/pssc.200982413__Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 133–36, doi:10.1002/pssc.200982413.
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DOI: 10.1002/pssc.200982413

Bihler, C., et al. “Manganese-Hydrogen Complexes InGxMnxN.”10.1103/physrevb.80.205205__Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
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DOI: 10.1103/physrevb.80.205205

Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.”10.1021/jz101389u__The Journal of Physical Chemistry Letters, vol. 1, 2010, pp. 3266–70, doi:10.1021/jz101389u.
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DOI: 10.1021/jz101389u

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

Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.”10.1103/physrevb.82.094110__Physical Review B, vol. 82, no. 9, 2010, doi:10.1103/physrevb.82.094110.
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DOI: 10.1103/physrevb.82.094110

Krivosheeva, A. V., et al. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).”10.1016/j.commatsci.2010.06.043__Computational Materials Science, vol. 49, no. 4, 2010, pp. 895–98, doi:10.1016/j.commatsci.2010.06.043.
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DOI: 10.1016/j.commatsci.2010.06.043

Rauls, E., et al. “Understanding the Cubic AlN Growth Plane from First Principles.”10.1016/j.jcrysgro.2010.07.027__Journal of Crystal Growth, vol. 312, 2010, pp. 2892–95, doi:10.1016/j.jcrysgro.2010.07.027.
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DOI: 10.1016/j.jcrysgro.2010.07.027

Speiser, E., et al. “Metal-Insulator Transition in Si(111)-(4×1)/(8×2)-In Studied by Optical Spectroscopy.”10.1002/pssb.200983961__Physica Status Solidi (B), vol. 247, no. 8, 2010, pp. 2033–39, doi:10.1002/pssb.200983961.
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DOI: 10.1002/pssb.200983961

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).”10.1103/physrevb.82.115402__Physical Review B, vol. 82, no. 11, 2010, doi:10.1103/physrevb.82.115402.
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DOI: 10.1103/physrevb.82.115402

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