Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7).https://doi.org/10.1103/PhysRevB.93.075205 
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

Friedrich, M., Schindlmayr, A., Schmidt, W. G., &; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689.https://doi.org/10.1002/pssb.201552576 
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., Oelke, R., Dues, C., Sanna, S., Schmidt, W. G., Franz, M.,https://doi.org/10.1103/physrevb.94.205431__Wollschläger, J. (2016). Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111). Physical Review B, 94(20).https://doi.org/10.1103/physrevb.94.205431 
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G.,https://doi.org/10.1021/acs.inorgchem.6b01704__Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706.https://doi.org/10.1021/acs.inorgchem.6b01704 
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M.,https://doi.org/10.1002/jcc.24439__Herres-Pawlis, S. (2016). Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192.https://doi.org/10.1002/jcc.24439 
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., Esser, N., Wippermann, S., &; Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7).https://doi.org/10.1103/physrevb.94.075417 
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &; Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580.https://doi.org/10.1021/acs.jpcb.6b03598 
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., &; Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937.https://doi.org/10.1021/acs.jpcc.6b01956 
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., &; Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24).https://doi.org/10.1103/physrevb.93.241407 
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M.,https://doi.org/10.1103/physrevb.93.195407__Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19).https://doi.org/10.1103/physrevb.93.195407 
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

Witte, M., Gerstmann, U., Neuba, A., Henkel, G., &; Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018.https://doi.org/10.1002/jcc.24289 
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K.,https://doi.org/10.1103/physrevb.93.125412__Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B.https://doi.org/10.1103/physrevb.93.125412 
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W.,https://doi.org/10.1002/anie.201508404__Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355.https://doi.org/10.1002/anie.201508404 
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G.,https://doi.org/10.1088/0957-4484/27/2/025704__Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27.https://doi.org/10.1088/0957-4484/27/2/025704 
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H.,https://doi.org/10.1039/c6cp05661j__Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902.https://doi.org/10.1039/c6cp05661j 
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, H. W., Oh, D. M., Wippermann, S., &; Schmidt, W. G. (2016). Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array. ACS Nano, 10, 810–814.https://doi.org/10.1021/acsnano.5b05925 
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &; Zhang, H. (2016). Vibrational properties of LiNb1xTaxO3 mixed crystals. Physical Review B.https://doi.org/10.1103/physrevb.93.184305 
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38).https://doi.org/10.1088/0953-8984/27/38/385402 
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S.,https://doi.org/10.1103/physrevb.92.220418__Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22).https://doi.org/10.1103/physrevb.92.220418 
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418

Aldahhak, H., Schmidt, W. G., &; Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281.https://doi.org/10.1016/j.susc.2015.01.013 
LibreCat: /record/13494
DOI: 10.1016/j.susc.2015.01.013

Aldahhak, H., Rauls, E., &; Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265.https://doi.org/10.1016/j.susc.2015.03.007 
LibreCat: /record/13495
DOI: 10.1016/j.susc.2015.03.007

Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A.,https://doi.org/10.1103/physrevb.92.085426__Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8).https://doi.org/10.1103/physrevb.92.085426 
LibreCat: /record/13496
DOI: 10.1103/physrevb.92.085426

Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., &; Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. Surface Science, 641, 231–236.https://doi.org/10.1016/j.susc.2015.07.020 
LibreCat: /record/13497
DOI: 10.1016/j.susc.2015.07.020

Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., &; Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations. Journal of Computational Chemistry, 36(21–22), 1672–1685.https://doi.org/10.1002/jcc.23983 
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D.,https://doi.org/10.1021/acs.jpcc.5b03816__Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. The Journal of Physical Chemistry C, 119, 16947–16953.https://doi.org/10.1021/acs.jpcc.5b03816 
LibreCat: /record/13499
DOI: 10.1021/acs.jpcc.5b03816

Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., &; Gerstmann, U. (2015). Influence of Structural Defects and Oxidation onto Hole Conductivity in HT. The Journal of Physical Chemistry B, 119, 6481–6491.https://doi.org/10.1021/acs.jpcb.5b03615 
LibreCat: /record/13500
DOI: 10.1021/acs.jpcb.5b03615

Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G.,https://doi.org/10.1103/physrevb.91.195441__Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19).https://doi.org/10.1103/physrevb.91.195441 
LibreCat: /record/13502
DOI: 10.1103/physrevb.91.195441

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/13503
DOI: 10.1039/c4cp05271d

Sanna, S., Dues, C., &; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 103, 145–150.https://doi.org/10.1016/j.commatsci.2015.03.025 
LibreCat: /record/13504
DOI: 10.1016/j.commatsci.2015.03.025

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