Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.”10.1088/1361-648x/aa6b2a__Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.”10.1016/j.tet.2017.11.053__Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
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DOI: 10.1016/j.tet.2017.11.053

Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.”10.1103/physrevb.96.235206__Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
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DOI: 10.1103/physrevb.96.235206

Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.”10.1103/physrevmaterials.1.055002__Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.”10.1103/PhysRevMaterials.1.054406__Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.”10.1088/1361-648x/aa818d__Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.”10.1038/nature21432__Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
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DOI: 10.1038/nature21432

Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.”10.1002/jcc.24812__Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGxN/AlyGyNcomposites.”10.1103/physrevb.95.155310__Physical Review B, vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.”10.1002/jcc.24798__Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”10.1021/acsnano.7b00766__ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
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DOI: 10.1021/acsnano.7b00766

Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.”10.1021/acs.jpcc.6b09935__The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
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DOI: 10.1021/acs.jpcc.6b09935

Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.”10.1103/physrevb.95.125310__Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
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DOI: 10.1103/physrevb.95.125310

Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.”10.1103/physrevb.95.125409__Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
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DOI: 10.1103/physrevb.95.125409

Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.”10.1021/acs.jpclett.6b02989__The Journal of Physical Chemistry Letters, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.
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DOI: 10.1021/acs.jpclett.6b02989

Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.”10.1103/PhysRevMaterials.1.034401__Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
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DOI: 10.1103/PhysRevMaterials.1.034401
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Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”10.1155/2017/3981317__Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
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DOI: 10.1155/2017/3981317
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Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.”10.1088/1361-648x/aa8f79__Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
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Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.”10.1103/physrevb.94.235304__Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
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DOI: 10.1103/physrevb.94.235304

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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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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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.
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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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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
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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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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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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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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.
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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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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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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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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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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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