@article{62787, author = {{Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}}, issn = {{0927-0256}}, journal = {{Computational Materials Science}}, pages = {{12--16}}, publisher = {{Elsevier BV}}, title = {{{Phase-transformations interacting with plasticity – A micro-sphere model applied to TRIP steel}}}, doi = {{10.1016/j.commatsci.2012.05.015}}, volume = {{64}}, year = {{2012}}, } @article{62808, abstract = {{Conventional alkaline solutions used for capacitive performance of electrodeposited cobalt hydroxides have a number of disadvantages as they are corrosive, environmentally unfriendly and provide a small working potential range. In this study, the capacitive properties of electrodeposited cobalt hydroxide/oxide were investigated in 1 M Na2SO4 solution with pH 5.5 by means of cyclic voltammetry, galvanostatic charging/discharging experiments and electrochemical impedance spectroscopy. The capacitance of the cobalt hydroxide/oxide was demonstrated to have high values of 141 F g−1 at scan rate 8 mV s−1 in this 1 M Na2SO4 solution. The anodic potential range is extended by 0.8–1.3 V vs. Ag/AgCl. A good cyclic stability and reversibility were observed.}}, author = {{Fedorov, Fedor S. and Linnemann, Julia and Tschulik, Kristina and Giebeler, Lars and Uhlemann, Margitta and Gebert, Annett}}, issn = {{0013-4686}}, journal = {{Electrochimica Acta}}, keywords = {{electrodeposition, cobalt hydroxide, supercapacitors}}, pages = {{166--170}}, publisher = {{Elsevier BV}}, title = {{{Capacitance performance of cobalt hydroxide-based capacitors with utilization of near-neutral electrolytes}}}, doi = {{10.1016/j.electacta.2012.11.123}}, volume = {{90}}, year = {{2012}}, } @article{13546, author = {{Riefer, A. and Rauls, E. and Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{16}}, title = {{{2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response}}}, doi = {{10.1103/physrevb.85.165202}}, volume = {{85}}, year = {{2012}}, } @article{13545, author = {{Landmann, M and Rauls, E and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, title = {{{The electronic structure and optical response of rutile, anatase and brookite TiO2}}}, doi = {{10.1088/0953-8984/24/19/195503}}, volume = {{24}}, year = {{2012}}, } @article{13548, author = {{Thissen, Peter and Thissen, Vera and Wippermann, Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{902--907}}, title = {{{pH-dependent structure and energetics of H2O/MgO(100)}}}, doi = {{10.1016/j.susc.2012.01.018}}, volume = {{606}}, year = {{2012}}, } @article{13542, author = {{Thissen, Peter and Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero and Cho, Kyeongjae and Chabal, Yves J.}}, issn = {{0002-7863}}, journal = {{Journal of the American Chemical Society}}, pages = {{8869--8874}}, title = {{{Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces}}}, doi = {{10.1021/ja300270w}}, volume = {{134}}, year = {{2012}}, } @article{13543, author = {{Rauls, E. and Schmidt, Wolf Gero and Pertram, T. and Wandelt, K.}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{1120--1125}}, title = {{{Interplay between metal-free phthalocyanine molecules and Au(110) substrates}}}, doi = {{10.1016/j.susc.2012.03.010}}, volume = {{606}}, year = {{2012}}, } @article{13560, author = {{Hölscher, R. and Sanna, S. and Schmidt, Wolf Gero}}, issn = {{1862-6351}}, journal = {{physica status solidi (c)}}, number = {{6}}, pages = {{1361--1365}}, title = {{{Adsorption of OH and H at the LiNbO3(0001) surface}}}, doi = {{10.1002/pssc.201100534}}, volume = {{9}}, year = {{2012}}, } @article{13539, author = {{Rode, S. and Hölscher, R. and Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{7}}, title = {{{Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy}}}, doi = {{10.1103/physrevb.86.075468}}, volume = {{86}}, year = {{2012}}, } @article{13534, author = {{Wall, Simone and Krenzer, Boris and Wippermann, Stefan and Sanna, Simone and Klasing, Friedrich and Hanisch-Blicharski, Anja and Kammler, Martin and Schmidt, Wolf Gero and Horn-von Hoegen, Michael}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{18}}, title = {{{Atomistic Picture of Charge Density Wave Formation at Surfaces}}}, doi = {{10.1103/physrevlett.109.186101}}, volume = {{109}}, year = {{2012}}, } @article{13536, author = {{Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}}, issn = {{0885-3010}}, journal = {{IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control}}, number = {{9}}, pages = {{1929--1933}}, title = {{{Linear and nonlinear optical response of LiNbO3 calculated from first principles}}}, doi = {{10.1109/tuffc.2012.2409}}, volume = {{59}}, year = {{2012}}, } @article{13541, author = {{Landmann, M. and Köhler, T. and Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{6}}, title = {{{Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2}}}, doi = {{10.1103/physrevb.86.064201}}, volume = {{86}}, year = {{2012}}, } @article{13531, author = {{Schmidt, Christian and Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{24098--24106}}, title = {{{Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals}}}, doi = {{10.1021/jp307316r}}, volume = {{116}}, year = {{2012}}, } @article{13535, author = {{Sanna, S. and Schmidt, Wolf Gero}}, issn = {{0885-3010}}, journal = {{IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control}}, number = {{9}}, pages = {{1925--1928}}, title = {{{Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics}}}, doi = {{10.1109/tuffc.2012.2408}}, volume = {{59}}, year = {{2012}}, } @article{13538, author = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{12}}, title = {{{Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces}}}, doi = {{10.1103/physrevb.86.125410}}, volume = {{86}}, year = {{2012}}, } @article{62927, abstract = {{To model intermolecular excitation transfer between organic chromophores in the framework of Förster theory, the interaction matrix element is needed for all relative orientations and separations of chromophores. Simulations of extended multi-chromophoric systems thus require a fast but reliable approximation scheme to calculate these dipole interactions. By means of a comparative study of the dipole approximation with quantum chemistry, we demonstrate that the usual line-dipole theory, while suitable for short molecules, breaks down for longer molecules with inter-molecular separations similar to or smaller than the length of the interacting chromophores; a limit that is typically found in conjugated polymer thin films. As a remedy, we propose an improved way of distributing the sub-dipole moments within a line which provides results in very good agreement with the quantum chemistry, and is still simple enough to be used in large scale simulations.}}, author = {{Denis, Jean-Christophe and Schumacher, Stefan and Galbraith, Ian}}, issn = {{0021-9606}}, journal = {{The Journal of Chemical Physics}}, number = {{22}}, publisher = {{AIP Publishing}}, title = {{{Quantitative description of interactions between linear organic chromophores}}}, doi = {{10.1063/1.4768244}}, volume = {{137}}, year = {{2012}}, } @article{15869, author = {{Wiebeler, Christian and Tautz, Raphael and Feldmann, Jochen and von Hauff, Elizabeth and Da Como, Enrico and Schumacher, Stefan}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{4454--4460}}, title = {{{Spectral Signatures of Polarons in Conjugated Co-polymers}}}, doi = {{10.1021/jp3084869}}, year = {{2012}}, } @inproceedings{63083, author = {{Fechner, Sabine and van Vorst, Helena}}, booktitle = {{Ebook of the ESERA 2011 conference. Science learning and citizenship (S. 135–141)}}, editor = {{Bruguiére, C. and Tiberghien , A. and Clément , P.}}, title = {{{Characteristics of real life contexts and their influence on student interest in learning chemistry}}}, year = {{2012}}, } @article{13820, author = {{Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}}, issn = {{0370-1972}}, journal = {{physica status solidi (b)}}, number = {{2}}, pages = {{343--359}}, title = {{{In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}}}, doi = {{10.1002/pssb.201100457}}, volume = {{249}}, year = {{2012}}, } @article{15872, author = {{Montgomery, Neil A. and Hedley, Gordon J. and Ruseckas, Arvydas and Denis, Jean-Christophe and Schumacher, Stefan and Kanibolotsky, Alexander L. and Skabara, Peter J. and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W.}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, title = {{{Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules}}}, doi = {{10.1039/c2cp24141b}}, year = {{2012}}, }