Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].”10.1103/PhysRevMaterials.2.019902__Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.
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DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”10.1103/physrevb.97.035412__Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.
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DOI: 10.1103/physrevb.97.035412

Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.”10.1016/j.susc.2017.10.005__Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.
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DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”10.1103/physrevb.97.165421__Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.”10.1002/pssb.201800314__Physica Status Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.”10.1038/s41467-018-05229-x__Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.
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DOI: 10.1038/s41467-018-05229-x

Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”10.1002/jcc.25641__Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., et al. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.”10.1103/physrevmaterials.2.066002__Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002.
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.”10.1103/physrevb.98.195204__Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204.
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.”10.1103/physrevb.98.121402__Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402.
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DOI: 10.1103/physrevb.98.121402

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.
LibreCat: /record/13412
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.
LibreCat: /record/13414
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.
LibreCat: /record/13419
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.
LibreCat: /record/13423
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.
LibreCat: /record/13424
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
WoS: 000416562300001

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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DOI: 10.1088/1361-648x/aa8f79

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
WoS: 000370794800004

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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DOI: 10.1002/pssb.201552576
WoS: 000374142500015

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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DOI: 10.1021/acs.inorgchem.6b01704

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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DOI: 10.1002/jcc.24439

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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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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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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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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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.
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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