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

Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G., &; Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.094109 
LibreCat: /record/13506
DOI: 10.1103/physrevb.91.094109

Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. Physical Review B, 91.https://doi.org/10.1103/physrevb.91.035302 
LibreCat: /record/13507
DOI: 10.1103/physrevb.91.035302

Neuba, A., Rohrmüller, M., Hölscher, R., Schmidt, W. G., &; Henkel, G. (2015). A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry. Inorganica Chimica Acta, 430, 225–238.https://doi.org/10.1016/j.ica.2015.03.015 
LibreCat: /record/13818
DOI: 10.1016/j.ica.2015.03.015

Oreshnikov, I., Driben, R., &; Yulin, A. V. (2015). Interaction of high-order solitons with external dispersive waves. Optics Letters, Article 5554.https://doi.org/10.1364/ol.40.005554 
LibreCat: /record/22947
DOI: 10.1364/ol.40.005554

Hölscher, R., Schmidt, W. G., &; Sanna, S. (2014). Modeling LiNbO3 Surfaces at Ambient Conditions. The Journal of Physical Chemistry C, 10213–10220.https://doi.org/10.1021/jp502936f 
LibreCat: /record/10036
DOI: 10.1021/jp502936f

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

Oh, D. M., Wippermann, S., Schmidt, W. G., &; Yeom, H. W. (2014). Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations. Physical Review B, 90(15).https://doi.org/10.1103/physrevb.90.155432 
LibreCat: /record/13509
DOI: 10.1103/physrevb.90.155432

Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., &; Herres-Pawlis, S. (2014). 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, 35(29–30), 2146–2161.https://doi.org/10.1002/jcc.23740 
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &; Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1xO2hybrid oxides. Journal of Physics: Condensed Matter, 26.https://doi.org/10.1088/0953-8984/26/25/253201 
LibreCat: /record/13511
DOI: 10.1088/0953-8984/26/25/253201

Sanna, S., Schmidt, W. G., &; Thissen, P. (2014). 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, 118, 8007–8013.https://doi.org/10.1021/jp500170t 
LibreCat: /record/13512
DOI: 10.1021/jp500170t

Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., &; Schmidt, W. G. (2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires. Physical Review B, 89(16).https://doi.org/10.1103/physrevb.89.165431 
LibreCat: /record/13513
DOI: 10.1103/physrevb.89.165431

Li, Y., Schmidt, W. G., &; Sanna, S. (2014). IntrinsicLiNbO3point defects from hybrid density functional calculations. Physical Review B, 89(9).https://doi.org/10.1103/physrevb.89.094111 
LibreCat: /record/13514
DOI: 10.1103/physrevb.89.094111

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

Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., &; Kühnle, A. (2014). Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7).https://doi.org/10.1103/physrevb.89.075403 
LibreCat: /record/13516
DOI: 10.1103/physrevb.89.075403

Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J.,https://doi.org/10.1007/978-3-319-02165-2_8__Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &; M. M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13 (pp. 93–104). Cham: Springer.https://doi.org/10.1007/978-3-319-02165-2_8 
LibreCat: /record/18475
DOI: 10.1007/978-3-319-02165-2_8
WoS: 000360004100009

Jesser, A., Rohrmüller, M., Schmidt, W. G., &; Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory. Journal of Computational Chemistry, 35(1–2), 1–17.https://doi.org/10.1002/jcc.23449 
LibreCat: /record/13517
DOI: 10.1002/jcc.23449

Frigge, T., Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F.,https://doi.org/10.1103/physrevlett.111.149602__Horn-von Hoegen, M. (2013). Friggeet al.Reply: Physical Review Letters, 111, 149602.https://doi.org/10.1103/physrevlett.111.149602 
LibreCat: /record/13518
DOI: 10.1103/physrevlett.111.149602

Riefer, A., Sanna, S., &; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics, 447, 78–85.https://doi.org/10.1080/00150193.2013.821904 
LibreCat: /record/13519
DOI: 10.1080/00150193.2013.821904

Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K.,https://doi.org/10.1103/physrevb.88.115422__Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. Physical Review B, 88.https://doi.org/10.1103/physrevb.88.115422 
LibreCat: /record/13521
DOI: 10.1103/physrevb.88.115422