First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.
}}, author = {{Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8776--8783}}, title = {{{Structure formation in diindenoperylene thin films on copper(111)}}}, doi = {{10.1039/c4cp05271d}}, volume = {{17}}, year = {{2015}}, } @article{13506, author = {{Sanson, A. and Zaltron, A. and Argiolas, N. and Sada, C. and Bazzan, M. and Schmidt, Wolf Gero and Sanna, S.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals}}}, doi = {{10.1103/physrevb.91.094109}}, volume = {{91}}, year = {{2015}}, } @article{13500, author = {{Lücke, A. and Schmidt, Wolf Gero and Rauls, E. and Ortmann, F. and Gerstmann, Uwe}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{6481--6491}}, title = {{{Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT}}}, doi = {{10.1021/acs.jpcb.5b03615}}, volume = {{119}}, year = {{2015}}, } @article{13503, abstract = {{First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.
}}, author = {{Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8776--8783}}, title = {{{Structure formation in diindenoperylene thin films on copper(111)}}}, doi = {{10.1039/c4cp05271d}}, volume = {{17}}, year = {{2015}}, } @article{13499, author = {{Thissen, Peter and Fuchs, Ehud and Roodenko, Katy and Peixoto, Tatiana and Batchelor, Ben and Smith, Dennis and Schmidt, Wolf Gero and Chabal, Yves}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{16947--16953}}, title = {{{Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol}}}, doi = {{10.1021/acs.jpcc.5b03816}}, volume = {{119}}, year = {{2015}}, } @article{13507, author = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{GaNm-plane: Atomic structure, surface bands, and optical response}}}, doi = {{10.1103/physrevb.91.035302}}, volume = {{91}}, year = {{2015}}, } @article{13498, author = {{Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{21-22}}, pages = {{1672--1685}}, title = {{{The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†}}}, doi = {{10.1002/jcc.23983}}, volume = {{36}}, year = {{2015}}, } @article{13497, author = {{Baghbanpourasl, Amirreza and Schmidt, Wolf Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld, Peter and Hingerl, Kurt}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{231--236}}, title = {{{Water adsorbate influence on the Cu(110) surface optical response}}}, doi = {{10.1016/j.susc.2015.07.020}}, volume = {{641}}, year = {{2015}}, } @article{13818, author = {{Neuba, Adam and Rohrmüller, Martin and Hölscher, Rebecca and Schmidt, Wolf Gero and Henkel, Gerald}}, issn = {{0020-1693}}, journal = {{Inorganica Chimica Acta}}, pages = {{225--238}}, title = {{{A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry}}}, doi = {{10.1016/j.ica.2015.03.015}}, volume = {{430}}, year = {{2015}}, } @article{10035, author = {{Li, Yanlu and Sanna, Simone and Schmidt, Wolf Gero}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, title = {{{Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model}}}, doi = {{10.1063/1.4883737}}, year = {{2014}}, } @article{10036, author = {{Hölscher, Rebecca and Schmidt, Wolf Gero and Sanna, Simone}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{10213--10220}}, title = {{{Modeling LiNbO3 Surfaces at Ambient Conditions}}}, doi = {{10.1021/jp502936f}}, year = {{2014}}, } @article{13510, author = {{Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{29-30}}, pages = {{2146--2161}}, title = {{{Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)}}}, doi = {{10.1002/jcc.23740}}, volume = {{35}}, year = {{2014}}, } @article{13509, author = {{Oh, Deok Mahn and Wippermann, S. and Schmidt, Wolf Gero and Yeom, Han Woong}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{15}}, title = {{{Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations}}}, doi = {{10.1103/physrevb.90.155432}}, volume = {{90}}, year = {{2014}}, } @article{13511, author = {{Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, title = {{{The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}}}, doi = {{10.1088/0953-8984/26/25/253201}}, volume = {{26}}, year = {{2014}}, } @article{13513, author = {{Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{16}}, title = {{{Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}}}, doi = {{10.1103/physrevb.89.165431}}, volume = {{89}}, year = {{2014}}, } @article{13516, author = {{Sanna, S. and Schmidt, Wolf Gero and Rode, S. and Klassen, S. and Kühnle, A.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{7}}, title = {{{Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory}}}, doi = {{10.1103/physrevb.89.075403}}, volume = {{89}}, year = {{2014}}, } @article{13514, author = {{Li, Yanlu and Schmidt, Wolf Gero and Sanna, S.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{9}}, title = {{{IntrinsicLiNbO3point defects from hybrid density functional calculations}}}, doi = {{10.1103/physrevb.89.094111}}, volume = {{89}}, year = {{2014}}, } @article{13512, author = {{Sanna, Simone and Schmidt, Wolf Gero and Thissen, Peter}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{8007--8013}}, title = {{{Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)}}}, doi = {{10.1021/jp500170t}}, volume = {{118}}, year = {{2014}}, } @article{13515, author = {{Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}}, issn = {{0169-4332}}, journal = {{Applied Surface Science}}, pages = {{70--78}}, title = {{{Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}}}, doi = {{10.1016/j.apsusc.2014.01.104}}, year = {{2014}}, } @article{13508, author = {{Guo, Q. and Paulheim, A. and Sokolowski, M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{29911--29918}}, title = {{{Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}}}, doi = {{10.1021/jp509663s}}, volume = {{118}}, year = {{2014}}, }