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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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