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Favero, P. P., et al. “Driving Forces for the Adsorption of Cyclopentene on InP(001).”10.1016/j.susc.2011.01.027__Surface Science, vol. 605, 2011, pp. 824–30, doi:10.1016/j.susc.2011.01.027.
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Müllegger, S., et al. “Asymmetric Saddling of Single Porphyrin Molecules on Au(111).”10.1103/physrevb.83.165416__Physical Review B, vol. 83, no. 16, 2011, doi:10.1103/physrevb.83.165416.
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Thierfelder, C., et al. “Methane Adsorption on Graphene from First Principles Including Dispersion Interaction.”10.1016/j.susc.2011.01.012__Surface Science, vol. 605, 2011, pp. 746–49, doi:10.1016/j.susc.2011.01.012.
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Sanna, S., et al. “Vibrational Properties of the LiNbO3 Z-Surfaces.”10.1109/tuffc.2011.2012__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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Zirkelbach, F., et al. “Combined Ab Initio and Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.”10.1103/physrevb.84.064126__Physical Review B, vol. 84, no. 6, 2011, doi:10.1103/physrevb.84.064126.
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Sanna, S., et al. “Barium Titanate Ground- and Excited-State Properties from First-Principles Calculations.”10.1103/physrevb.83.054112__Physical Review B, vol. 83, no. 5, 2011, doi:10.1103/physrevb.83.054112.
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Sanna, S., et al. “Localised Phonon Modes at LiNbO3(0001) Surfaces.”10.1080/00150193.2011.594396__Ferroelectrics, vol. 419, no. 1, Informa UK Limited, 2011, pp. 1–8, doi:10.1080/00150193.2011.594396.
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Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”10.1002/pssc.200982473__Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
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Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.”10.1002/pssc.200982462__Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
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Wippermann, S., et al. “Optical Anisotropy of Si(111)-(4 × 1)/(8 × 2)-In Nanowires Calculated Fromfirst-Principles.”10.1002/pssc.200982413__Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 133–36, doi:10.1002/pssc.200982413.
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Bihler, C., et al. “Manganese-Hydrogen Complexes InGxMnxN.”10.1103/physrevb.80.205205__Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
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Blankenburg, S., et al. “Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization.”10.1021/jz101389u__The Journal of Physical Chemistry Letters, vol. 1, 2010, pp. 3266–70, doi:10.1021/jz101389u.
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Wippermann, S., and Wolf Gero Schmidt. “Entropy Explains Metal-Insulator Transition of the Si(111)-In Nanowire Array.”10.1103/physrevlett.105.126102__Physical Review Letters, vol. 105, no. 12, 2010, doi:10.1103/physrevlett.105.126102.
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Zirkelbach, F., et al. “Defects in Carbon Implanted Silicon Calculated by Classical Potentials and First-Principles Methods.”10.1103/physrevb.82.094110__Physical Review B, vol. 82, no. 9, 2010, doi:10.1103/physrevb.82.094110.
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Krivosheeva, A. V., et al. “First-Principles Investigation of CO Adsorption on Pt/Ge(001)-(4×2).”10.1016/j.commatsci.2010.06.043__Computational Materials Science, vol. 49, no. 4, 2010, pp. 895–98, doi:10.1016/j.commatsci.2010.06.043.
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Rauls, E., et al. “Understanding the Cubic AlN Growth Plane from First Principles.”10.1016/j.jcrysgro.2010.07.027__Journal of Crystal Growth, vol. 312, 2010, pp. 2892–95, doi:10.1016/j.jcrysgro.2010.07.027.
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Speiser, E., et al. “Metal-Insulator Transition in Si(111)-(4×1)/(8×2)-In Studied by Optical Spectroscopy.”10.1002/pssb.200983961__Physica Status Solidi (B), vol. 247, no. 8, 2010, pp. 2033–39, doi:10.1002/pssb.200983961.
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Thierfelder, C., and Wolf Gero Schmidt. “First-Principles Study of Water Adsorption and a High-Density Interfacial Ice Structure on(1×1)-O/Rh(111).”10.1103/physrevb.82.115402__Physical Review B, vol. 82, no. 11, 2010, doi:10.1103/physrevb.82.115402.
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Sanna, Simone, and Wolf Gero Schmidt. “Lithium NiobateX-Cut,Y-Cut, AndZ-Cut Surfaces Fromab Initiotheory.”10.1103/physrevb.81.214116__Physical Review B, vol. 81, no. 21, 2010, doi:10.1103/physrevb.81.214116.
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