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347 Publications
2014 | Journal Article | LibreCat-ID: 13512
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).” The Journal of Physical Chemistry C, vol. 118, 2014, pp. 8007–13, doi:10.1021/jp500170t.
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2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
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2014 | Journal Article | LibreCat-ID: 13514
Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional Calculations.” Physical Review B, vol. 89, no. 9, 2014, doi:10.1103/physrevb.89.094111.
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2014 | Journal Article | LibreCat-ID: 13515
Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction and Surface Charge.” Applied Surface Science, 2014, pp. 70–78, doi:10.1016/j.apsusc.2014.01.104.
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2014 | Journal Article | LibreCat-ID: 13516
Sanna, S., et al. “Unraveling TheLiNbO3X-Cut Surface by Atomic Force Microscopy and Density Functional Theory.” Physical Review B, vol. 89, no. 7, 2014, doi:10.1103/physrevb.89.075403.
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2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” 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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2013 | Journal Article | LibreCat-ID: 13517
Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.
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2013 | Journal Article | LibreCat-ID: 13518
Frigge, T., et al. “Friggeet Al.Reply:” Physical Review Letters, vol. 111, 2013, p. 149602, doi:10.1103/physrevlett.111.149602.
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2013 | Journal Article | LibreCat-ID: 13519
Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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2013 | Journal Article | LibreCat-ID: 13521
Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review B, vol. 88, 2013, doi:10.1103/physrevb.88.115422.
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2013 | Journal Article | LibreCat-ID: 13522
Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface Science, vol. 617, 2013, pp. 242–48, doi:10.1016/j.susc.2013.08.003.
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2013 | Journal Article | LibreCat-ID: 13523
Longo, Roberto C., et al. “Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations.” Advanced Functional Materials, vol. 23, 2013, pp. 3471–77, doi:10.1002/adfm.201202808.
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2013 | Journal Article | LibreCat-ID: 13525 | 
Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
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2013 | Journal Article | LibreCat-ID: 13526
Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” CrystEngComm, vol. 15, no. 21, 4225, 2013, doi:10.1039/c2ce26388b.
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2013 | Journal Article | LibreCat-ID: 13527
Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” Journal of Computational Chemistry, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
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2013 | Journal Article | LibreCat-ID: 13528
George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” Physical Review Letters, vol. 110, no. 13, 2013, doi:10.1103/physrevlett.110.136803.
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2013 | Journal Article | LibreCat-ID: 13819
Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
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2013 | Journal Article | LibreCat-ID: 13520
Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
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2013 | Journal Article | LibreCat-ID: 13524
Landmann, M., et al. “Transition Energies and Direct-Indirect Band Gap Crossing in Zinc-Blende AlxGa1−xN.” Physical Review B, vol. 87, no. 19, 2013, doi:10.1103/physrevb.87.195210.
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2012 | Journal Article | LibreCat-ID: 13531
Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals.” The Journal of Physical Chemistry C, vol. 116, 2012, pp. 24098–106, doi:10.1021/jp307316r.
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2012 | Journal Article | LibreCat-ID: 13534
Wall, Simone, et al. “Atomistic Picture of Charge Density Wave Formation at Surfaces.” Physical Review Letters, vol. 109, no. 18, 2012, doi:10.1103/physrevlett.109.186101.
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2012 | Journal Article | LibreCat-ID: 13535
Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” 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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2012 | Journal Article | LibreCat-ID: 13536
Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” 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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2012 | Journal Article | LibreCat-ID: 13538
Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” Physical Review B, vol. 86, no. 12, 2012, doi:10.1103/physrevb.86.125410.
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2012 | Journal Article | LibreCat-ID: 13539
Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” Physical Review B, vol. 86, no. 7, 2012, doi:10.1103/physrevb.86.075468.
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2012 | Journal Article | LibreCat-ID: 13541
Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic and Optical Properties of Crystalline and Amorphous TiO2.” Physical Review B, vol. 86, no. 6, 2012, doi:10.1103/physrevb.86.064201.
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2012 | Journal Article | LibreCat-ID: 13542
Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” Journal of the American Chemical Society, vol. 134, 2012, pp. 8869–74, doi:10.1021/ja300270w.
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2012 | Journal Article | LibreCat-ID: 13543
Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” Surface Science, vol. 606, 2012, pp. 1120–25, doi:10.1016/j.susc.2012.03.010.
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2012 | Journal Article | LibreCat-ID: 13545
Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter, vol. 24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.
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2012 | Journal Article | LibreCat-ID: 13546
Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” Physical Review B, vol. 85, no. 16, 2012, doi:10.1103/physrevb.85.165202.
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2012 | Journal Article | LibreCat-ID: 13548
Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).” Surface Science, vol. 606, 2012, pp. 902–07, doi:10.1016/j.susc.2012.01.018.
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2012 | Journal Article | LibreCat-ID: 13560
Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.” Physica Status Solidi (C), vol. 9, no. 6, 2012, pp. 1361–65, doi:10.1002/pssc.201100534.
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2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
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2012 | Journal Article | LibreCat-ID: 4136
Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (c), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198.
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2011 | Journal Article | LibreCat-ID: 13561
Berth, Gerhard, et al. “Imaging of the Ferroelectric Domain Structures by Confocal Raman Spectroscopy.” Ferroelectrics, vol. 420, 2011, pp. 44–48, doi:10.1080/00150193.2011.594774.
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2011 | Journal Article | LibreCat-ID: 13563
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.” Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115416.
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2011 | Journal Article | LibreCat-ID: 13564
dos Santos, L. S., et al. “Group-VII Point Defects in ZnSe.” Physical Review B, vol. 84, no. 11, 2011, doi:10.1103/physrevb.84.115201.
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2011 | Journal Article | LibreCat-ID: 13565
Müllegger, Stefan, et al. “Preserving Charge and Oxidation State of Au(III) Ions in an Agent-Functionalized Nanocrystal Model System.” ACS Nano, vol. 5, no. 8, 2011, pp. 6480–86, doi:10.1021/nn201708c.
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2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
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2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
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2011 | Journal Article | LibreCat-ID: 13568
Mietze, C., et al. “Band Offsets in Cubic GaN/AlN Superlattices.” Physical Review B, vol. 83, no. 19, 2011, doi:10.1103/physrevb.83.195301.
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2011 | Journal Article | LibreCat-ID: 13569
Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on InP(001).” Surface Science, vol. 605, 2011, pp. 824–30, doi:10.1016/j.susc.2011.01.027.
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2011 | Journal Article | LibreCat-ID: 13570
Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).” Physical Review B, vol. 83, no. 16, 2011, doi:10.1103/physrevb.83.165416.
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2011 | Journal Article | LibreCat-ID: 13571
Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.” Surface Science, vol. 605, 2011, pp. 746–49, doi:10.1016/j.susc.2011.01.012.
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2011 | Journal Article | LibreCat-ID: 13823
Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.” 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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2011 | Journal Article | LibreCat-ID: 13824
Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” Physical Review B, vol. 84, no. 6, 2011, doi:10.1103/physrevb.84.064126.
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2011 | Journal Article | LibreCat-ID: 13825
Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.” Physical Review B, vol. 83, no. 5, 2011, doi:10.1103/physrevb.83.054112.
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2011 | Journal Article | LibreCat-ID: 4543
Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.” Ferroelectrics, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:10.1080/00150193.2011.594396.
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2010 | Journal Article | LibreCat-ID: 13573
Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
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2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
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