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.
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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.
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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.
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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.
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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

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.
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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

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, 2017, doi:10.1103/physrevb.95.155310.
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DOI: 10.1103/physrevb.95.155310

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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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

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