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Publications

Complete publication lists by years

(Zum Herunterladen auf das jeweilige Jahr klicken)

2010 2009 2008 2007 2006 2005

Selected publications

Inorganic chemistry
Prof. Dr. Rudi van Eldik
  • Hessenauer-Ilicheva, N., Franke, A., Meyer, D., Woggon, W.-D. and van Eldik, R. Mechanistic insight into formation of oxo-iron(IV) porphyrin π-cation radicals from enzyme mimics of cytochrome P450 in organic solvents, Chem. Eur. J, 2009, 15, 2941-2959
  • Ember, E., Rothbart, S., Puchta, R. and van Eldik, R. Metal ion-catalyzed oxidative degradation of orange II by H2O2. High catalytic activity of simple manganese salts, New. J. Chem., 2009, 33, 34-49
  • Khoshtariya, D.E., Dolidze, T.D. and van Eldik, R. Multiple mechanisms for electron transfer at metal/self-assembled monolayer/room-temperature ionic liquid junctions: Dynamical arrest versus frictional control and non-adiabaticity, Chem. Eur. J, 2009, , 5254-5262
  • Pöhlein, M., Urpi Bertran, R., Wolf, M. and van Eldik, R. Preparation of reference materials for the determination of RoHS-relevant flame retardants in styrenic polymers, Anal. Bioanal. Chem., 2009, 394, 583-595
  • Schmeisser, M. and van Eldik, R. Thermodynamic and kinetic studies on the reactions of FeIII(meso-[tetra-(3-sulfonatomesityl)porphin]) with NO in an ionic liquid. Trace impurities can change the mechanism!, Inorg. Chem., 2009, 48, 7466-7475
  • Brausam, A., Szilagyi, P.A., Maigut, J., Meier, R., Buschmann, H.-J., Massa, W., Homonnay, Z. and van Eldik, R. Detailed spectroscopic, thermodynamic and kinetic studies on the protolytic equilibria of FeIII-cydta and the activation of hydrogen peroxide, Inorg. Chem., 2009, 48, 7864-7884
Prof. Dr. Karsten Meyer
Computer Chemie Centrum
Prof. Dr. Tim Clark
  • Kramer, C., Beck, B. and Clark, T. A Surface-Integral Model for logPOW, J. Chem. Inf. Model., 2010, 50 (3), 429-436
  • Kramer, C., Beck, B. and Clark, T. Insolubility classification with accurate prediction probabilities using a MetaClassifier, J. Chem. Inf. Model., 2010, 50 (3), 404-414
  • Shubina, T. E. and Clark, T. Catalysis of the Quadricyclane to Norbornadiene Rearrangement by SnCl2 and CuSO4, Zeitschrift für Naturforschung B, 2010, 65b, 347-356
  • Altinbas Özpinar, G., Peukert, W. and Clark, T. An Improved Generalized AMBER Force Field (GAFF) for Urea, J. Mol. Model., 2010, 16, 1427-1440
  • Clark, T. The Local Electron Affinity for Non-Minimal Basis Sets, J. Mol. Model., 2010, 16, 1231-1238
Dr. Harald Lanig
  • Haberl, F., Clark, T. and Lanig, H. Induction of the tetracycline repressor: Characterization by molecular-dynamics simulations, Proteins, 2009, 77, 857-866
  • Böiers, U., Sehnert, B., Holmdahl, R., Burkhardt, H. and Lanig, H. Collagen type II is recognized by a pathogenic antibody through germline encoded structures, Eur. J. Immunology, 2008, 38, 2784-2795
  • von der Mark, K., von der Mark, H., Pöschl, E., Sasaki, T., Deutzmann, R. and Lanig, H. Distinct acidic clusters and hydrophobic residues in the alternative splice domains X1 and X2 of alpha7 integrins define specificity for laminin isoforms, J. Mol. Biology, 2007, 371, 1188-1203
  • Boeckler, F., Gmeiner, P. and Lanig, H. Modeling the Similarity and Divergence of Dopamine D2-like Receptors and Identification of Validated Ligand-Receptor Complexes, J. Med. Chem., 2005, 48, 694-709
  • Bradl, H., Jäck, H.-M. and Lanig, H. Three-dimensional Modeling of a Pre-B Cell Receptor, Mol. Immunology, 2004, 40, 1263-1272
Organic chemistry
Prof. Dr. Andreas Hirsch
  • Hirsch, A., Lamparth, I., Grösser, T. and Karfunkel H. R. Regiochemistry of Multiple Additions to the Fullerene Core: Synthesis of a Th-Symmetric Hexakisadduct of C60 and Di(ethoxycarbonyl)methylene, J. Am. Chem. Soc., 1994, 116, 9385-9386
  • Hirsch, A., Chen, Z. and Jiao, H. Spherical Aromaticity in Ih Symmetrical Fullerenes: the 2(N+1)2 Rule, Angew. Chem. Int. Ed., 2000, 39, 3915-3917
  • Burghardt, S., Hirsch, A., Schade, B., Ludwig, K. and Böttcher, C. Switchable Supramolecular Organisation of Structurally Defined Micelles Based on an Amphiphilic Fulleren, Angew. Chem. Int. Ed., 2005, 44, 2976-2979
  • Graupner, R., Abraham, J., Wunderlich, D., Venvelova, A., Lauffer, P., Röhrl, J., Hundhausen, M., Ley, L. and Hirsch, A. Nucleophilic-Alkylation-Reoxidation: A Functionalization Sequence for Single-Wall Carbon Nanotubes, J. Am. Chem. Soc., 2006, 128, 6683-6689
  • Backes, C., Schmidt, C. D., Hauke, F., Böttcher, C. and Hirsch, A. High Population of Individualized SWCNTs through the Adsorption of Water-Soluble Perylenes, J. Am. Chem. Soc., 2009, 131, 2172-2184
  • Englert, J. M., Röhrl, J., Schmidt, C. D., Graupner, R., Hundhausen, M., Hauke, F. and Hirsch, A. Soluble Graphene: Generation of Aqueous Graphene Solutions Aided by a Perylenebisimide-Based Bolaamphiphile, Adv. Mater., 2009, 21, 4265-4269
  • Ehli, C., Oelsner, C., Guldi, D. M., Mateo-Alonso A., Prato, M., Schmidt, C., Backes, C., Hauke, F. and Hirsch, A. Manipulating single-wall carbon nanotubes by chemical doping and charge transfer with perylende dyes, Nature Chem., 2009, 1, 243-249
  • Syrgiannis, Z., Gebhardt, B., Dotzer, C., Hauke, F., Graupner, R. and Hirsch, A. Reductive Retrofunctionalization of Single-Walled Carbon Nanotubes, Angew. Chem. Int. Ed., 2010, 49, 3322-3325
Prof. Dr. Rolf Saalfrank
  • Reimann, U., Scheurer, A., Hampel, F., Goebel, C., Herbst-Irmer, R. and Saalfrank, R. W. {2}-Metallocryptands of Iron and Gallium: Synthesis, Structure, and Properties, Z. Naturforsch., 2009, 64b, 365-370
  • Petukhov, K., Alam, M. S., Rupp, H., Strömsdörfer, S., Müller, P., Scheurer, A., Kortus, J., Postnikov, A., Ruben, M., Thompson, L. K., Lehn, J.-M. and Saalfrank, R. W. STM spectroscopy of magnetic molecules, Coord. Chem. Rev., 2009, 253, 2387-2398
  • Scheurer, A., Maid, H. and Saalfrank, R. W. Supramolekulare Koordinationschemie - Synergie von Zufallsentdeckung und rationalem Design, Angew. Chem., 2008, 120, 8924-8956; Angew. Chem. Int. Ed., 2008, 47, 8794-8824
  • Maid, H., Scheurer, A., Heinemann, F.W., Puchta, R., Bauer, W., Stern, D., Stalke, D. and Saalfrank, R. W. Template and pH-Mediated Synthesis of Tetrahedral Indium Complexes [Cs⊂{In4(L)4}]+ and [In4(HNL)4]4+: Breaking the Symmetry of N-Centered C3 (L)3- to Give Neutral [In4(L)4], Angew. Chem., 2008, 120, 9073-9077; Angew. Chem. Int. Ed, 2008, 47, 8941-8945;
  • Saalfrank, R. W. Genial einfach - einfach genial, Nachr. Chem., 2006, 54, 401
Prof. Dr. Jürgen Schatz
  • Schühle, D. T., Polásek, M., Lukes, I., Chauvin, T., Tóth, É., Hahnenfeld, U., Stuart, M. C. A., Peters, J. A. and Schatz, J. Densely packed Gd(III)-chelates with fast water exchange on a calix[4]arene scaffold: a potential MRI contrast agent, Dalton Trans., 2010, 39, 185-191 (DOI: 10.1039/b917673j)
  • Schühle, D. T., Laurent, S., Vander Elst, L., Muller, R. N., Stuart, M. C. A., Peters, J. A. and Schatz, J. Calix[4]arenes as Molecular Platforms for MRI Contrast Agents, Chem. Eur. J., 2009, 15, 3290-3296 (DOI: 10.1002/chem.200802099)
  • Fahlbusch, T., Frank, M., Mass, G. and Schatz, J. N-Heterocyclic Carbene Complexes of Mercury, Silver, Iridium, Platiunum, Ruthenium and Palladium Based on the Calix[4]arene Skeleton, Organometallics., 2009, 28, 6183-6193 (DOI: 10.1021/om900642x)
  • Bartz, S., Blumenröder, B., Kern, A., Fleckenstein, J., Frohnapfel, S., Wagner, A. and Schatz, J. Hydroxy-1H-imidazole-3-oxide - Synthesis, Kinetic Acidity, and Application in Catalysis and Supramolecular Anion Recognition, Z. Naturforsch., 2009, 64b, 629-638
  • Bredgen, Th., Fahlbusch, T., Frank, M., Schühle, D. T., Seßler, M. and Schatz, J. Metathesis in pure water mediated by supramolecular additives Adv. Synth. Catal., 2009, 351, 303-307
  • Rehm (née Baur), M., Frank, M. and Schatz, J. Water-soluble calixarenes -self aggregation and complexation of noncharged aromatic guests in buffered aqueous solution Tetrahedron Lett., 2009, 50, 93-96 (DOI: 10.1016/j.tetlet.2008.10.089)
Prof. Dr. Rik Tykwinski
  • Chalifoux, W. A. and Tykwinski, R. R. Synthesis of Polyynes to model the sp-Carbon Allotrope Carbyne, Nature Chem., in press, DOI: 10.1038/NCHEM.828
  • Lehnherr, D., Murray, A. H., McDonald, R. and Tykwinski, R. R. A Modular Synthetic Approach to Conjugated Di-, Tri-, and Tetramers of Pentacene, Angew. Chem. Int. Ed. 2010, 49, 6190–6194
  • Chalifoux, W. A., McDonald, R., Ferguson, M. J. and Tykwinski, R. R. Synthesis and Solid-state Analysis of Bond Length Alternation in sp-hybridized Polyyne Chains, Angew. Chem. Int. Ed. 2009, 48, 7915–7919
  • Gholami, M., Melin, F., McDonald, R., Ferguson, M. J., Echegoyen, L. and Tykwinski, R. R. Synthesis and Characterization of a New Generation of Expanded Radialenes, Bis-radialenes, and Radiaannulenes, Angew. Chem. Int. Ed. 2007, 46, 9081–9085
  • Eisler, S., Slepkov, A. D., Elliott, E., Luu, T., McDonald, R., Hegmann, F. A. and Tykwinski, R. R. Polyynes as a Model for Carbyne: Synthesis, Physical Properties and Nonlinear Optical Response, J. Am. Chem. Soc. 2005, 127, 2666–2676
Prof. Dr. Svetlana Tsogoeva
  • Tsogoeva, S. B. When chiral product and catalyst are the same: Discovery of asymmetric organoautocatalysis, Chem. Commun. 2010, 46, 7662-7669
  • Zamfir, A. and Tsogoeva, S. B. Asymmetric Hydrocyanation of Hydrazones Catalyzed by in situ Formed Osilyated BINOL-Phosphate: A Convenient Access to Versatile α-Hydrazino Acids, Org. Lett. 2010, 12, 188–191
  • Tsogoeva, S. B., Wei, S.-W., Freund, M. and Mauksch, M. Generation of Highly Enantioenriched Crystalline Products in Reversible Asymmetric Reactions with Racemic or Achiral Catalysts, Angew. Chem. Int. Ed. 2009, 48, 590–594; Angew. Chem. 2009, 121, 598-602
  • Yalalov, D. A., Tsogoeva, S. B., Shubina, T. E., Martynova, I. M. and Clark, T. Evidence for an Enol Mechanism in a Highly Enantioselective Mannich-type Reaction Catalyzed by Primary Amine-Thiourea, Angew. Chem. Int. Ed. 2008, 47, 6624–6628; Angew. Chem. 2008, 120, 6726-6730
  • Mauksch, M., Tsogoeva, S. B., Martynova, I. M. and Wei, S.-W. Evidence of Asymmetric Autocatalysis in Organocatalytic Reactions, Angew. Chem. Int. Ed. 2007, 46, 393–396; Angew. Chem. 2007, 119, 397-400
  • Tsogoeva, S. B. and Wei, S.-W. Highly enantioselective addition of ketones to nitroolefins catalyzed by new thiourea-amine bifunctional organocatalysts, Chem. Commun. 2006, 13, 1451–1453
Pharmacy
Dr. Henning Gieseler
  • Schneid, S. C., Kessler, W. J., Pikal, M. J. and Gieseler H. Non-Invasive Product Temperature Determination during Primary Drying using Tunable Diode Laser Absorption Spectroscopy, Wiley InterScience, 2008, 9, 3406-3418 (DOI 10.1002/jps.21522)
  • Meister, E., Šasić, S. and Gieseler H. Freeze-Dry Microscopy: Impact of Nucleation Temperature and Excipient Concentration on Collapse Temperature Data, AAPS PharmSciTech, 2009, 2, 582-588 (DOI: 10.1208/s12249-009-9245-y)
  • Meister, E. and Gieseler H. Freeze-Dry Microscopy of Protein/Sugar Mixtures: Drying Behavior, Interpretation of Collapse Temperatures and a Comparison to Corresponding Glass Transition Data, Journal of Pharmaceutical Sciences, 2008, 9, 3072-3087 (DOI 10.1002/jps.21586)
Prof. PhD Geoffrey Lee
  • Wulsten, E., Kiekens, F., van Dycke, F., Voorspoels, J. and Lee, G. Levitated single-droplet drying: Case study with itraconazole dried in binary organic solvent mixtures, International Journal of Pharmaceutics, 2009, 378, 116-121
  • Gieseler, H. and Lee, G. Gravimetric Measurement of Momentary Drying Rate of Spray Freeze-Dried Powders in Vials, Journal of Pharmaceutical Sciences, 2009, 98, 3447-3455 (DOI: 10.1002/jps21677)
Food Chemistry
Prof. Dr. Monika Pischetsrieder
  • Pischetsrieder, M. and Bäuerlein, R. Proteome research in food science, Chem. Soc. Rev., 2009, 38, 2600-2608
  • Hegele, J., Münch, G. and Pischetsrieder, M. Identification of hydrogen peroxide as a major cytotoxic component in Maillard reaction mixtures and coffee, Mol. Nutr. Food Res., 2009, 53, 760-769
  • Muscat, S,. Maczurek, A., Rothemund, S., Münch, G. and Pischetsrieder, M. Cytotoxicity of Maillard reaction products determined with a peptide spot library, Mol. Nutr. Food Res., 2009, 53, 1019-1029
  • Meltretter, J., Birlouez-Aragon, I., Becker, C.-M. and Pischetsrieder, M. Assessment of heat treatment of dairy products by MALDI-TOF-MS, Mol. Nutr. Food Res., 2009, 53, 1487-1495
  • Meyer, B., Al-Diab, D., Vollmer, G. and Pischetsrieder, M. Mapping the glycoxidation product Nepsilon-carboxymethyllysine in the milk proteome, Proteomics, 2011, 11, 420-1428
  • Mittelmaier, S., Fünfrocken, M., Fenn, D. and Pischetsrieder, M. 3-Deoxygalactosone, a new glucose degradation product in peritoneal dialysis fluids: Identification, quantification by HPLC/DAD/MSMS and its pathway of formation, Anal. Bioanal. Chem., 2011, 399, 1689-1697
Physical chemistry
Prof. Dr. Carola Kryschi
  • Klein, S., Zolk, O., Fromm, M.F., Schrödl, F., Neuhuber W. and Kryschi, C. Functionalized silicon quantum dots tailored for targeted siRNA delivery, Biochemical and Biophysical Research Communications, 2009, 387, 164-168
  • Cimpean, C., Groenewegen, V., Kuntermann, V., Sommer, A. and Kryschi, C. Ultrafast exciton relaxation dynamics in silicon quantum dots, Laser & Photon. Rev., 2009, 3, 138-146 (DOI: 10.1002/lpor.200810036)
Prof. Dr. Jörg Libuda
  • Desikusumastuti, A., Happel, M., Qin, Z., Staudt, T., Lykhach, Y., Laurin, M., Shaikhutdinov, S., Rohr, F. and Libuda, J. Particle-Size-Dependent Interaction of NO2 with Pd Nanoparticles Supported on Model NOx Storage Materials, Journal of Physical Chemistry C, 2009, 113, 9755-9764
  • Vines, F., Lykhach, Y., Staudt, T., Lorenz, M. P. A., Papp, C., Steinrück, H.-P., Neyman, K. M., Görling, A. and Libuda, J. Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles, Chemistry - A European Journal., 2010, 16, 6530-6539
  • Sobota, M., Nikiforidis, I., Hieringer, W., Paape, N., Happel, M., Steinrück, H.-P., Görling, A., Wasserscheid, P., Laurin, M. and Libuda, J. Toward Ionic-Liquid-Based Model Catalysis: Growth, Orientation, Conformation, and Interaction Mechanism of the [Tf2N]-Anion in [BMIM][Tf2N] Thin Films on a Well-Ordered Alumina Surface, Langmuir, 2010, 26, 7199-7207
  • Sobota, M., Wang, X., Fekete, M., Happel, M., Meyer, K., Wasserscheid, P., Laurin, M. and Libuda, J. Ordering and Phase Transitions in Ionic Liquid-Crystalline Films, ChemPhysChem, 2010, 11, 1632-1636
  • Staudt, T., Lykhach, Y., Tsud, N., Skála, T., Prince, K. C., Matolín, V. and Libuda, J. Ceria Reoxidation by CO2: A Model Study, Journal of Catalysis, in press
Prof. Dr. Hans-Peter Steinrück
  • Streber, R., Papp, C., Lorenz, M. P. A., Bayer, A., Wickert, S., Schöppke, M., Denecke, R. and Steinrück, H.-P. Site blocking and CO/sulfur site exchange processes on stepped Pt surfaces, J. Phys.: Condens. Matter, 2009, 21, 1-13
  • Lovelock, K. R. J., Kolbeck, C., Cremer, T., Paape, N., Schulz, P. S., Wasserscheid, P., Maier, F. and Steinrück, H.-P. The influence of different substituents on the surface composition of ionic liquids studied using ARXPS, J. Phys. Chem., 2009, B 113, 2854-2864
  • Buchner, F., Seufert, K., Auwärter, W., Heim, D., Barth, J. V., Flechtner, K., Gottfried, J. M., Marbach, H. and Steinrück, H.-P. Expansive Rearrangement of Self-Assembled Porphyrin Films Induced by Coadsorption of NO, ACS Nano, 2009, 3, 1789-1794
  • Lukasczyk, T., Schirmer, M., Marbach, H. and Steinrück, H.-P. On the selectivity of Electron-Beam Induced Deposition of Iron Pentacarbonyl on Rh(110), Langmuir, 2009, 25, 11930-11939
  • Zhu, J., Bebensee, F., Hieringer, W., Zhao, W., Baricuatro, J. H., Farmer, J. A., Bai Y., Gottfried J. M., Campbell, C. T. and Steinrück, H.-P. Formation of the Calcium / Poly(3-Hexylthiophene) Interface: Structure and Energetics , J. Am. Chem. Soc., 2009, 131, 13498-13507
  • Streber, R., Papp, C., Lorenz, M. P. A., Bayer, Denecke, R. and Steinrück, H.-P. Sulfur Oxidation on Pt(355) - It's the Steps!, Angewandte Chemie, Int. Edition., 2009, 48, 9743-9746
Theoretical chemistry
Prof. Dr. Andreas Görling
  • Greiner, M., Carrier, P. and Görling, A. Extension of exact-exchange density functional theory of solids to finite temperatures, Phys. Rev. B, 2010, 81, 155119
  • Hesselmann, A. and Görling, A. Random phase approximation correlation energies with exact Kohn-Sham exchange, Mol. Phys., 2010, 108, 359-372
  • Vines, F., Lykhach, Y., Staudt, T., Lorenz, M.P.A., Papp, C., Steinrück, H.-P., Libuda, J., Neyman, K.M. and Görling, A. Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles, Chem. - Eur. J., 2010, 16, 6530-6539
  • Buchner, F., Warnick, K.-G., Wölfle, T., Steinrück, H.-P., Hieringer, W., Marbach, H. and Görling, A. Chemical Fingerprints of Large Organic Molecules in Scanning Tunneling Microscopy: Imaging Adsorbate-Substrate Coupling of Metalloporphyrins, Phys.Chem. C, 2009, 113, 16450-16457
  • Hesselmann, A. and Görling, A. Blindness of the Exact Density Response Function to Certain Types of Electronic Excitations: Implications for Time-Dependent Density-Functional Theory, Phys. Rev. Lett., 2009, 102, 233003-233007
Prof. Dr. Dirk Zahn
  • Anwar, J. and Zahn, D. Uncovering Molecular Processes in Crystal Nucleation using Molecular Simulation, Angew. Chem., 2011, 50, 2-19
  • Zahn, D. A Molecular Rationale of Shock Absorption and Self-Healing in a Biomimetic Apatite-Collagen Composite under Mechanical Load, Angew. Chem., 2010, 49, 9405-9407
  • Milek T., Duchstein, P., Seifert, G.  and Zahn, D. Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to model Crystal Formation, Chem. Phys. Chem., 2010, 11, 847-852
  • Kawska, A., Duchstein, P., Hochrein, O. and Zahn, D. Atomistic Mechanism of ZnO Nucleation from Ethanolic Solution: Ion Association, Proton Transfer and Selforganization, Nanoletters, 2008, 8, 2336-40
  • Zahn, D. "How does water boil?", Phys. Rev. Lett., 2004, 93, 227801-04
Dr. Maria Belen Ruiz
  • Rojas, M., Chicón, G., Otto, P. and Ruiz, M. B. Configuration Interaction calculations on the 2P ground state of boron atom and C+ using Slater orbitals, Int. J. Quantum Chem., 2011, in press
  • Frolov, A. M. and Ruiz, M. B. Atomic excitations during the nuclear beta-decay in light atoms, Phys. Rev. A, 2010, 82, 042511
  • Ruiz, M. B. Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II. Four-electron integrals, J. Math. Chem., 2009, 46, 1322-1355
  • Ruiz, M. B. Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I. Three-electron integrals, J. Math. Chem., 2009, 46, 24-64
  • Ruiz, M. B. Progress on Hylleraas-CI calculations on the boron atom. Progress in Theoretical Chemistry and Physics (PTCP, book series), Proceedings of the XVth International Workshop on Quantum Systems in Chemistry and Physics, Cambridge, England, 2010, in press

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