H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” Physical Chemistry Chemical Physics, vol. 17, pp. 8776–8783, 2015.
LibreCat: /record/13505
DOI: 10.1039/c4cp05271d

A. Sanson et al., “Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” Physical Review B, vol. 91, 2015.
LibreCat: /record/13507
DOI: 10.1103/physrevb.91.035302

A. Neuba, M. Rohrmüller, R. Hölscher, W. G. Schmidt, and G. Henkel, “A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry,” Inorganica Chimica Acta, vol. 430, pp. 225–238, 2015.
LibreCat: /record/13818
DOI: 10.1016/j.ica.2015.03.015

I. Oreshnikov, R. Driben, and A. V. Yulin, “Interaction of high-order solitons with external dispersive waves,”10.1364/ol.40.005554__Optics Letters, Art. no. 5554, 2015, doi:10.1364/ol.40.005554 .
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient Conditions,” The Journal of Physical Chemistry C, pp. 10213–10220, 2014.
LibreCat: /record/10036
DOI: 10.1021/jp502936f

Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” The Journal of Physical Chemistry C, vol. 118, pp. 29911–29918, 2014.
LibreCat: /record/13508
DOI: 10.1021/jp509663s

D. M. Oh, S. Wippermann, W. G. Schmidt, and H. W. Yeom, “Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations,” Physical Review B, vol. 90, no. 15, 2014.
LibreCat: /record/13509
DOI: 10.1103/physrevb.90.155432

A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” Journal of Computational Chemistry, vol. 35, no. 29–30, pp. 2146–2161, 2014.
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014.
LibreCat: /record/13511
DOI: 10.1088/0953-8984/26/25/253201

S. Sanna, W. G. Schmidt, and P. Thissen, “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, pp. 8007–8013, 2014.
LibreCat: /record/13512
DOI: 10.1021/jp500170t

U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical Review B, vol. 89, no. 16, 2014.
LibreCat: /record/13513
DOI: 10.1103/physrevb.89.165431

Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid density functional calculations,” Physical Review B, vol. 89, no. 9, 2014.
LibreCat: /record/13514
DOI: 10.1103/physrevb.89.094111

S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge,” Applied Surface Science, pp. 70–78, 2014.
LibreCat: /record/13515
DOI: 10.1016/j.apsusc.2014.01.104

S. Sanna, W. G. Schmidt, S. Rode, S. Klassen, and A. Kühnle, “Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory,” Physical Review B, vol. 89, no. 7, 2014.
LibreCat: /record/13516
DOI: 10.1103/physrevb.89.075403

A. Riefer et al., “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in High Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.
LibreCat: /record/18475
DOI: 10.1007/978-3-319-02165-2_8
WoS: 000360004100009

A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “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, pp. 1–17, 2013.
LibreCat: /record/13517
DOI: 10.1002/jcc.23449

T. Frigge et al., “Friggeet al.Reply:,” Physical Review Letters, vol. 111, p. 149602, 2013.
LibreCat: /record/13518
DOI: 10.1103/physrevlett.111.149602

A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics, vol. 447, pp. 78–85, 2013.
LibreCat: /record/13519
DOI: 10.1080/00150193.2013.821904

S. Sanna et al., “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88, 2013.
LibreCat: /record/13521
DOI: 10.1103/physrevb.88.115422