@article{13701, author = {{Fuchs, F. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{17649--17653}}, title = {{{Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations}}}, doi = {{10.1021/jp0501087}}, volume = {{109}}, year = {{2005}}, } @article{13697, author = {{Ortmann, F. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{18}}, title = {{{Attracted by Long-Range Electron Correlation: Adenine on Graphite}}}, doi = {{10.1103/physrevlett.95.186101}}, volume = {{95}}, year = {{2005}}, } @article{13702, author = {{Fuchs, F. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{7}}, title = {{{Understanding the optical anisotropy of oxidized Si(001) surfaces}}}, doi = {{10.1103/physrevb.72.075353}}, volume = {{72}}, year = {{2005}}, } @article{13704, author = {{Seino, K. and Schmidt, Wolf Gero}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{191--196}}, title = {{{Conformation-selective adsorption of 2,3-butanediol on Si(001)}}}, doi = {{10.1016/j.susc.2005.04.029}}, year = {{2005}}, } @article{13707, author = {{Hermann, Andreas and Schmidt, Wolf Gero and Bechstedt, Friedhelm}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{7928--7933}}, title = {{{Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response}}}, doi = {{10.1021/jp0500182}}, volume = {{109}}, year = {{2005}}, } @article{13698, author = {{Schmidt, Wolf Gero}}, issn = {{0370-1972}}, journal = {{physica status solidi (b)}}, number = {{13}}, pages = {{2751--2764}}, title = {{{Calculation of reflectance anisotropy for semiconductor surface exploration}}}, doi = {{10.1002/pssb.200541112}}, volume = {{242}}, year = {{2005}}, } @article{13703, author = {{Preuss, M. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, title = {{{Coulombic Amino Group-Metal Bonding: Adsorption of Adenine on Cu(110)}}}, doi = {{10.1103/physrevlett.94.236102}}, volume = {{94}}, year = {{2005}}, } @article{13846, author = {{Hahn, P. H. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{24}}, title = {{{Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics}}}, doi = {{10.1103/physrevb.72.245425}}, volume = {{72}}, year = {{2005}}, } @article{15849, author = {{Schumacher, Stefan and Czycholl, G. and Jahnke, F. and Kudyk, I. and Rückmann, H. I. and Gutowski, J. and Gust, A. and Alexe, G. and Hommel, D.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Polariton propagation in shallow-confinement heterostructures: Microscopic theory and experiment showing the breakdown of the dead-layer concept}}}, doi = {{10.1103/physrevb.70.235340}}, year = {{2005}}, } @article{15850, author = {{Schumacher, Stefan and Czycholl, G. and Jahnke, F. and Kudyk, I. and Wischmeier, L. and Rückmann, I. and Voss, T. and Gutowski, J. and Gust, A. and Hommel, D.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Coherent propagation of polaritons in semiconductor heterostructures: Nonlinear pulse transmission in theory and experiment}}}, doi = {{10.1103/physrevb.72.081308}}, year = {{2005}}, } @article{23503, author = {{Oszwałdowski, R. and Reichelt, Matthias and Meier, Torsten and Koch, S. W. and Rohlfing, Michael}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{23}}, title = {{{Nonlinear optical response of the Si ( 111 ) − ( 2 × 1 ) surface exciton: Influence of biexciton many-body correlations}}}, doi = {{10.1103/physrevb.71.235324}}, volume = {{71}}, year = {{2005}}, } @article{58598, abstract = {{AbstractA series of bis‐guanidine ligands designed for use in biomimetic coordination chemistry has been extended to a library matrix combining unprecedented substitutional flexibility within the guanidyl residues with a wide range of aliphatic and aromatic spacers connecting these functionalities. The underlying protocol can be used with predefined ureas as well as secondary amines to build up these units by reaction with phosgene if the ureas are otherwise unavailable. In the latter case, the resulting urea intermediates do not have to be isolated as the reaction proceeds further with additional phosgene to yield a chloroformamidinium chloride which is transformed into the bis‐guanidine functionality by subsequent reaction with a suitable primary diamine in the presence of triethylamine as an auxiliary base. This concept has been used to synthesise and characterise more then two dozen different bis‐guanidines based on 12 discrete monoguanidine units and seven different spacers. These spacers have been chosen such that the most important phenotypes have been dealt with and which range from rigid to more flexible scaffolds. In addition to spacers with no metal‐binding capabilities, other species containing further donor functions such as N‐methyldiphenyleneamine or pyridine‐2,6‐diyl have also been used. The substitution patterns of the guanidine residues can be classified into acyclic and cyclic types. Among the cyclic types, one subset is characterised by five‐ or six‐membered heterocycles containing both the amino nitrogen atoms and another one by individual N‐heterocyclic systems for each amino nitrogen. Structurally characterised examples are 2‐{2‐[2‐(tetramethylguanidi­no)ethoxy]ethoxy}‐1‐(tetramethylguanidino)ethane (TMG2doo) in its diprotonated form and 2,2′‐bis[2N‐(1,1′,3,3′‐tetramethylguanidine)]diphenyleneamine (TMG2PA) as wellas N1,N3‐bis(dimorpholinomethylene)propane‐1,3‐diamine (DMorphG2p) as free bases. For the permethylated bis‐guanidine derivatives, the barrier to rotation around the (C=N)guanidine bond has been determined by means of temperature‐dependent EXSY 1H NMR spectroscopy to range between 54 and 79 kJ mol–1 depending on the type of spacer. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)}}, author = {{Herres‐Pawlis, Sonja and Neuba, Adam and Seewald, Oliver and Seshadri, Tarimala and Egold, Hans and Flörke, Ulrich and Henkel, Gerald}}, issn = {{1434-193X}}, journal = {{European Journal of Organic Chemistry}}, number = {{22}}, pages = {{4879--4890}}, publisher = {{Wiley}}, title = {{{A Library of Peralkylated Bis‐guanidine Ligands for Use in Biomimetic Coordination Chemistry}}}, doi = {{10.1002/ejoc.200500340}}, volume = {{2005}}, year = {{2005}}, } @article{58597, abstract = {{AbstractSyntheses and Structure of Chiral Metallatetrahedron Complexes of the Type [Re2(M1PPh3)(M2PPh3)(μ‐PCy2)(CO)7C≡CPh] (M1 = Ag, Au; M2 = Cu, Ag, Au)From the reaction of Li[Re2(μ‐H)(μ‐PCy2)(CO)7(C(Ph)O)] (1) with Ph3AuC≡CPh both benzaldehyde and the trinuclear complex Li[Re2(AuPPh3)(μ‐PCy2)(CO)7C≡CPh] (2a) were obtained in high yield. The complex anion was isolated as its PPh4‐salt 2b. The latter reacts with coinage metal complexes PPh3M2Cl [M2 = Cu, Ag, Au] to give chiral heterometallatetrahedranes of the general formula [Re2(AuPPh3)(M2PPh3)(μ‐PCy2)(CO)7C≡CPh] (M2 = Cu 3a, Ag 3b, Au 3c). The corresponding complex [Re2(AgPPh3)2(μ‐PCy2)(CO)7C≡CPh] (3d) is obtained from the reaction of [Re2(AgPPh3)2(μ‐PCy2)(CO)7Cl] (4) with LiC≡CPh. 3d undergoes a metathesis reaction in the presence of PPh3CuCl giving [Re2(AgPPh3)(CuPPh3)(μ‐PCy2)(CO)7C≡CPh] (3e) and PPh3AgCl. Analogous metathesis reactions are observed when 3c is reacted with PPh3AgCl or PPh3CuCl giving 3a or 3b, respectively. The reaction of 1 with PPh3AuCl gives benzaldehyde and Li[Re2(AuPPh3)(μ‐PCy2)(CO)7Cl] (5a) which upon reaction with PhLi forms the trinuclear complex Li[Re2(AuPPh3)(μ‐PCy2)(CO)7Ph] (6a). Again this complex was isolated as its PPh4‐salt 6b. In contrast to 2b, 6b reacts with one equivalent of Ph3PAuCl by transmetalation to give Ph3PAuPh and PPh4[Re2(AuPPh3)(μ‐PCy2)(CO)7Cl] (5b). The X‐ray structures of the compounds 3a, 3b, 3e and 4 are reported.}}, author = {{Seewald, Oliver and Flörke, Ulrich and Egold, Hans and Haupt, Hans‐Jürgen and Schwefer, Meinhard}}, issn = {{0044-2313}}, journal = {{Zeitschrift für anorganische und allgemeine Chemie}}, number = {{2}}, pages = {{204--210}}, publisher = {{Wiley}}, title = {{{Synthese und Struktur chiraler Heterometallatetrahedrane des Typs [Re2(M1PPh3)(M2PPh3)(μ‐PCy2)(CO)7C≡CPh] (M1 = Ag, Au; M2 = Cu, Ag, Au)}}}, doi = {{10.1002/zaac.200500340}}, volume = {{632}}, year = {{2005}}, } @article{50620, author = {{Aschhoff, Stefanie and Voigt, Ulrich}}, journal = {{Zeitschrift für Jugendkriminalrecht und Jugendhilfe}}, pages = {{273–279}}, title = {{{Freizeitverhalten und Drogenkonsum von Schülern der Schule für Erziehungshilfe und Lernbehinderte}}}, volume = {{16}}, year = {{2005}}, } @article{13719, author = {{Seino, K. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, pages = {{245309}}, title = {{{Organic modification of surface electronic properties: A first-principles study of uracil on Si(001)}}}, doi = {{10.1103/physrevb.69.245309}}, volume = {{69}}, year = {{2004}}, } @article{13712, author = {{Schmidt, Wolf Gero and Fuchs, F and Hermann, A and Seino, K and Bechstedt, F and Paßmann, R and Wahl, M and Gensch, M and Hinrichs, K and Esser, N and Wang, S and Lu, W and Bernholc, J}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, pages = {{S4323--S4334}}, title = {{{Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy:ab initiopredictions}}}, doi = {{10.1088/0953-8984/16/39/007}}, volume = {{16}}, year = {{2004}}, } @article{13716, author = {{Fleischer, K and Chandola, S and Esser, N and Richter, W and McGilp, J.F and Schmidt, Wolf Gero and Wang, S and Lu, W and Bernholc, J}}, issn = {{0169-4332}}, journal = {{Applied Surface Science}}, pages = {{302--306}}, title = {{{Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy}}}, doi = {{10.1016/j.apsusc.2004.05.114}}, volume = {{234}}, year = {{2004}}, } @article{13713, author = {{Palummo, M and Pulci, O and Sole, R Del and Marini, A and Hahn, P and Schmidt, Wolf Gero and Bechstedt, F}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, pages = {{S4313--S4322}}, title = {{{The Bethe–Salpeter equation: a first-principles approach for calculating surface optical spectra}}}, doi = {{10.1088/0953-8984/16/39/006}}, volume = {{16}}, year = {{2004}}, } @article{13710, author = {{Ohtake, Akihiro and Kocán, Pavel and Seino, Kaori and Schmidt, Wolf Gero and Koguchi, Nobuyuki}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, pages = {{266101}}, title = {{{Ga-Rich Limit of Surface Reconstructions on GaAs(001): Atomic Structure of the(4×6)Phase}}}, doi = {{10.1103/physrevlett.93.266101}}, volume = {{93}}, year = {{2004}}, } @article{13717, author = {{Seino, K. and Schmidt, Wolf Gero and Bechstedt, F.}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{3}}, title = {{{Energetics of Si(001) Surfaces Exposed to Electric Fields and Charge Injection}}}, doi = {{10.1103/physrevlett.93.036101}}, volume = {{93}}, year = {{2004}}, }