bwGRID

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Publikationen

Diese Publikationsliste enthält alle Veröffentlichungen, in denen auf das bwGRiD referenziert wird bzw. mit dem bwGRiD gerechnet wurde.

2012

  • 220 Wendler, Katharina and Dommert, Florian and Zhao, Yuan Yuan and Berger, Robert and Holm, Christian and Delle Site, Luigi Ionic liquids studied across different scales: A computational perspective. Faraday Discuss.. --. (2012). [Abstract] [www] [BibTex]

  • 219 Wendler, Katharina and Dommert, Florian and Zhao, Yuan Yuan and Berger, Robert and Holm, Christian and Delle Site, Luigi Ionic liquids studied across different scales: A computational perspective. Faraday Discuss.. 154 111--132. (2012). [Abstract] [www] [BibTex]

  • 218 Hoeche, S. and Krauss, F. and Schonherr, M. and Siegert, F. W+n-jet predictions with MC@NLO in Sherpa. ArXiv e-prints. (2012). [BibTex]

2011

  • 217 Balint, Adrian and Diepold, Daniel and Gall, Daniel and Gerber, Simon and Kapler, Gregor and Retz, Robert EDACC - An Advanced Platform for the Experiment Design, Administration and Analysis of Empirical Algorithms.. 6683 586-599. (2011). [www] [BibTex]

  • 216 Albrecht, C. and Wimberger, S. Induced Delocalization by Correlation and Interaction in the one-dimensional Anderson Model. ArXiv e-prints. (2011). [BibTex]

  • 215 Aurich,R. and Janzer, H. and Lustig, S. and Steiner, F. Ellipticity of Structures in CMB Sky Maps. International Journal of Modern Physics D. 20 2253-2280. (2011). [doi] [BibTex]

  • 214 Aurich, R and Lustig, S Cosmic microwave anisotropies in an inhomogeneous compact flat universe. Classical and Quantum Gravity. 28 (8), 085017--. (2011). [Abstract] [www] [BibTex]

  • 213 Aurich, R. and Lustig, S. Can one reconstruct the masked cosmic microwave background sky?. Monthly Notices of the Royal Astronomical Society. 411 (1), 124--136. (2011). [Abstract] [www] [BibTex]

  • 212 Bandlow, Jochen and Kaghazchi, Payam and Jacob, Timo and Papp, C. and Tränkenschuh, B. and Streber, R. and Lorenz, M. P. A. and Fuhrmann, T. and Denecke, R. and Steinrück, H.-P. Oxidation of stepped Pt(111) studied by x-ray photoelectron spectroscopy and density functional theory. Phys. Rev. B. 83 (17), 174107--. (2011). [www] [BibTex]

  • 211 Barth, Andrea and Lang, Annika Simulation of stochastic partial differential equations using finite element methods. Stochastics An International Journal of Probability and Stochastic Processes. 1--15. (2011). [Abstract] [www] [BibTex]

  • 210 Benoit, David M. and Ectors, Philipp and Duchstein, Patrick and Breu, Josef and Zahn, Dirk A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I - IV phase transition. Chemical Physics Letters. 514 (4-6), 274--277. (2011). [Abstract] [www] [BibTex]

  • 209 David M. Benoit and Bruno Madebene and Inga Ulusoy and Luis Mancera and Yohann Scribano and Sergey Chulkov Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein Journal of Nanotechnology. 2 427-447. (2011). [doi] [BibTex]

  • 208 Berg, Peter and Panitz, Hans-Jürgen and Schädler, Gerd and Feldmann, Hendrik and Kottmeier, Christoph High Performance Computing in Science and Engineering '10. 467--478. (2011). [Abstract] [www] [BibTex]

  • 207 Berges, J\"urgen and Sexty, D\'enes Strong versus weak wave-turbulence in relativistic field theory. Phys. Rev. D. 83 085004. (2011). [doi] [www] [BibTex]

  • 206 Bezchastnov, Victor G. and Vysotskiy, Victor P. and Cederbaum, Lorenz S. Anions of Xenon Clusters Bound by Long-Range Electron Correlations. Phys. Rev. Lett.. 107 133401. (2011). [doi] [www] [BibTex]

  • 205 Bitsch, B. and Kley, W. Evolution of inclined planets in three-dimensional radiative discs. Astronomy \& Astrophysics. 530 A41. (2011). [doi] [BibTex]

  • 204 Bitsch, B. and Kley, W. Range of outward migration and influence of the disc's mass on the migration of giant planet cores. ArXiv e-prints. (2011). [BibTex]

  • 203 Caneva, Tommaso and Calarco, Tommaso and Fazio, Rosario and Santoro, Giuseppe E. and Montangero, Simone Speeding up critical system dynamics through optimized evolution. Phys. Rev. A. 84 (1), 012312--. (2011). [www] [BibTex]

  • 202 Caneva, T. and Calarco, T. and Montangero, S. Entanglement Storage Units. ArXiv e-prints. (2011). [BibTex]

  • 201 Caneva, T. and Calarco, T. and Montangero, S. Chopped random-basis quantum optimization. Physical Review A. 84 (2), 022326. (2011). [doi] [BibTex]

  • 200 Caneva, T. and Canovi, E. and Rossini, D. and Santoro, G.~E. and Silva, A. Applicability of the generalized Gibbs ensemble after a quench in the quantum Ising chain. Journal of Statistical Mechanics: Theory and Experiment. 7 15. (2011). [doi] [BibTex]

  • 199 Caruso, F. and Montangero, S. and Calarco, T. and Huelga, S.~F. and Plenio, M.~B. Coherent open-loop optimal control of light-harvesting dynamics. ArXiv e-prints. (2011). [BibTex]

  • 198 Cirpka, Olaf A and De Barros, Felipe P J and Chiogna, Gabriele and Rolle, Massimo and Nowak, Wolfgang Stochastic flux-related analysis of transverse mixing in two-dimensional heterogeneous porous media. Water Resources Research. 47 (6), W06515. (2011). [www] [BibTex]

  • 197 Cramer, M. and Plenio, M. B. and Wunderlich, H. Measuring Entanglement in Condensed Matter Systems. Phys. Rev. Lett.. 106 020401. (2011). [doi] [www] [BibTex]

  • 196 Cui, X.G. and Gutheil, E. Large Eddy Simulation of Flow-Field and Micro-Particle Deposition in an Idealized Mouth-Throat. (2011). [Abstract] [BibTex]

  • 195 Cui, X.G. and Gutheil, E. Large eddy simulation of the unsteady flow-field in an idealized human mouth–throat configuration. Journal of Biomechanics. 44 (16), 2768--2774. (2011). [Abstract] [www] [BibTex]

  • 194 Domingo Köhler, Silvia and Spitzbarth, Martin and Diederichs, Kay and Exner, Thomas E. and Drescher, Malte A short note on the analysis of distance measurements by electron paramagnetic resonance. Journal of Magnetic Resonance. 208 (1), 167--170. (2011). [Abstract] [www] [BibTex]

  • 193 Doria, P. and Calarco, T. and Montangero, S. Optimal Control Technique for Many-Body Quantum Dynamics. Physical Review Letters. 106 (19), 190501. (2011). [doi] [BibTex]

  • 192 Downing, J. M. B. and Benacquista, M. J. and Giersz, M. and Spurzem, R. Compact binaries in star clusters – II. Escapers and detection rates. Monthly Notices of the Royal Astronomical Society. 416 (1), 133--147. (2011). [Abstract] [www] [BibTex]

  • 191 Harsh Dweep and Carsten Sticht and Priyanka Pandey and Norbert Gretz miRWalk – Database: Prediction of possible miRNA binding sites by “walking” the genes of three genomes. Journal of Biomedical Informatics. 44 (5), 839 - 847. (2011). [Abstract] [doi] [www] [BibTex]

  • 190 Eckard, Simon M. and Frank, Andrea and Onila, Ionut and Exner, Thomas E. Linear-Scaling Techniques in Computational Chemistry and Physics. 13 157--173. (2011). [Abstract] [www] [BibTex]

  • 189 Eckard,S. M. and Frank, A. and Onila, I. and Exner, T. E. Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches. Linear-Scaling Techniques in Quantum Chemistry: Methods and Applications, Robert Zalesny, R., Leszczynski, J., Papadopoulos, M., and Mezey, P. G., Springer, 2011. (2011). [BibTex]

  • 188 Englert, Christoph and Plehn, Tilman and Schichtel, Peter and Schumann, Steffen Autofocusing searches in jets plus missing energy. Phys. Rev. D. 83 (9), 095009--. (2011). [www] [BibTex]

  • 187 Englert, C. and Plehn, T. and Schichtel, P. and Schumann, S. Establishing Jet Scaling Patterns with a Photon. ArXiv e-prints. (2011). [BibTex]

  • 186 Englert, C. and Roy, T.~S. and Spannowsky, M. Ditau jets in Higgs searches. ArXiv e-prints. (2011). [BibTex]

  • 185 Exner, Thomas E. Critical investigation on the pseudobond approach for QM/MM and fragment-based QM methods. Int. J. Quantum Chem.. 111 (5), 1002--1012. (2011). [Abstract] [www] [BibTex]

  • 184 Favry, E. and Wang, D. and Fantauzzi, D. and Anton, J. and Su, D. S. and Jacob, T. and Alonso-Vante, N. Synthesis, electrochemical characterization and molecular dynamics studies of surface segregation of platinum nano-alloy electrocatalysts. Phys. Chem. Chem. Phys.. 13 (20), 9201--9208. (2011). [Abstract] [www] [BibTex]

  • 183 Feldner, Hélène and Meng, Zi Yang and Lang, Thomas C. and Assaad, Fakher F. and Wessel, Stefan and Honecker, Andreas Dynamical Signatures of Edge-State Magnetism on Graphene Nanoribbons. Phys. Rev. Lett.. 106 (22), 226401--. (2011). [www] [BibTex]

  • 182 Frank, Andrea and Onila, Ionut and Möller, Heiko M. and Exner, Thomas E. Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins. Proteins. 79 (7), 2189--2202. (2011). [Abstract] [www] [BibTex]

  • 181 Fritsche, Miriam and Heermann, Dieter W. Confinement driven spatial organization of semiflexible ring polymers: Implications for biopolymer packaging. Soft Matter. 7 (15), 6906--6913. (2011). [Abstract] [www] [BibTex]

  • 180 Fritsche, Miriam and Li, Songling and Heermann, Dieter W. and Wiggins, Paul A. A model for Escherichia coli chromosome packaging supports transcription factor-induced DNA domain formation. Nucleic Acids Research. (2011). [Abstract] [doi] [www] [BibTex]

  • 179 Földes-Papp, Zeno and Baumann, Gerd Fluorescence molecule counting for single-molecule studies in crowded environment of living cells without and with broken ergodicity.. Current Pharmaceutical Biotechnology. 12 (5), 824--833. (2011). [Abstract] [www] [BibTex]

  • 178 Oliver Gableske and Marijn Heule EagleUP: Solving Random 3-SAT Using SLS with Unit Propagation.. 367-368. (2011). [BibTex]

  • 177 Gasenzer, Thomas and Nowak, Boris and Sexty, Denes Charge separation in Reheating after Cosmological Inflation. ArXiv e-prints. (2011). [BibTex]

  • 176 Geretshauser, R.~J. and Meru, F. and Speith, R. and Kley, W. The four-population model: a new classification scheme for pre-planetesimal collisions. Astronomy \& Astrophysics. 531 A166. (2011). [doi] [BibTex]

  • 175 Geretshauser, R.~J. and Speith, R. and Kley, W. Collisions of inhomogeneous pre-planetesimals. ArXiv e-prints. (2011). [BibTex]

  • 174 Gesing, Sandra and Hemert, Jano van and Kacsuk, Peter and Kohlbacher, Oliver Special Issue: Portals for life sciences—Providing intuitive access to bioinformatic tools. Concurrency and Computation: Practice and Experience. 23 (3), 223--234. (2011). [Abstract] [doi] [www] [BibTex]

  • 173 Gromov, Evgeniy V. and Burghardt, Irene and Köppel, Horst and Cederbaum, Lorenz S. Photoinduced Isomerization of the Photoactive Yellow Protein (PYP) Chromophore: Interplay of Two Torsions, a HOOP Mode and Hydrogen Bonding. J. Phys. Chem. A. 115 (33), 9237--9248. (2011). [Abstract] [www] [BibTex]

  • 172 Gruber, Christian C. and Pleiss, Jürgen Systematic benchmarking of large molecular dynamics simulations employing GROMACS on massive multiprocessing facilities. Journal of Computational Chemistry. 32 (4), 600--606. (2011). [Abstract] [doi] [www] [BibTex]

  • 171 Günther, Torsten and Schmid, Karl Improved haplotype-based detection of ongoing selective sweeps towards an application in Arabidopsis thaliana. BMC Research Notes. 4 1-11. (2011). [Abstract] [www] [BibTex]

    10.1186/1756-0500-4-232
  • 170 Ivanov, A. and Sanchez, V. and Imke, U. Development of a coupling scheme between MCNP5 and subchanflow for the pin- and fuel assembly-wise simulation of lwr and innovative reactors. (2011). [Abstract] [BibTex]

  • 169 Ji, Kai and Fine, Boris V. Nonthermal Statistics in Isolated Quantum Spin Clusters after a Series of Perturbations. Phys. Rev. Lett.. 107 (5), 050401--. (2011). [www] [BibTex]

  • 168 Jiang, D.-e. and Walter, M. Au40: A Large Tetrahedral Magic Cluster. ArXiv e-prints. (2011). [BibTex]

  • 167 Judd, T.~E. and Scott, R.~G. and Martin, A.~M. and Kaczmarek, B. and Fromhold, T.~M. Quantum reflection of ultracold atoms from thin films, graphene and semiconductor heterostructures. New Journal of Physics. 13 (8), 083020. (2011). [doi] [BibTex]

  • 166 Kaghazchi, Payam and Jacob, Timo Structure of rhenium surfaces in an oxygen environment. Phys. Rev. B. 83 035417. (2011). [doi] [www] [BibTex]

  • 165 Korb,O. and Brink, T. ten and V, Fredrick Robin Devadoss and Keil, M. and Exner, T. E. Are Predefined Decoy Sets Able to Quantify Scoring Function Accuracy?. Chem.Inf.Model. (under revision). (2011). [BibTex]

  • 164 Korb, Oliver and Stützle, Thomas and Exner, Thomas E. Accelerating Molecular Docking Calculations Using Graphics Processing Units. J. Chem. Inf. Model.. 51 (4), 865--876. (2011). [Abstract] [www] [BibTex]

  • 163 Kronenwett, Matthias Far-from-equilibrium dynamics of ultra-cold Fermi gases. --. (2011). [Abstract] [BibTex]

  • 162 Kronenwett, M. and Gasenzer, T. Far-from-equilibrium dynamics of an ultracold Fermi gas. Applied Physics B: Lasers and Optics. 102 469-488. (2011). [Abstract] [www] [BibTex]

    10.1007/s00340-011-4426-2
  • 161 Kuepper, Karsten and Benoit, David M. and Wiedwald, Ulf and Mögele, Florian and Meyering, Andreas and Neumann, Manfred and Kappler, Jean-Paul and Joly, Loic and Weidle, Stefan and Rieger, Bernhard and Ziemann, Paul Precise Chemical, Electronic and Magnetic Structure of Binuclear Complexes Studied by Means of X-Ray Spectroscopies and Theoretical Methods. J. Phys. Chem. C. --. (2011). [Abstract] [www] [BibTex]

  • 160 Kučera, Jan and Groß, Axel Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction. Beilstein Journal of Nanotechnology. 2 384--393. (2011). [doi] [BibTex]

  • 159 Künzel, Daniela and Tonigold, Katrin and Kučera, Jan and Roos, Michael and Hoster, Harry E. and Behm, R. Jürgen and Groß, Axel Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study. ChemPhysChem. 12 (12), 2242--2245. (2011). [www] [BibTex]

  • 158 Lang, Helmut and Mosch, Christian and Boegel, Bastian and Benoit, David and Minker, Wolfgang An Avatar-Based Help System for Web-Portals. 6762 537-546. (2011). [Abstract] [www] [BibTex]

    10.1007/978-3-642-21605-3_59
  • 157 Maucher, M. and Schöning, U. and Kestler, H. Search heuristics and the influence of non-perfect randomness: examining Genetic Algorithms and Simulated Annealing. Computational Statistics. 26 303-319. (2011). [Abstract] [www] [BibTex]

    10.1007/s00180-011-0237-5
  • 156 Mertens, Stijn F. L. and Gara, Matthew and Sologubenko, Alla S. and Mayer, Joachim and Szidat, Sönke and Krämer, Karl W. and Jacob, Timo and Schiffrin, David J. and Wandlowski, Thomas Au@Hg Nanoalloy Formation Through Direct Amalgamation: Structural, Spectroscopic, and Computational Evidence for Slow Nanoscale Diffusion. Adv. Funct. Mater.. 21 (17), 3259--3267. (2011). [Abstract] [www] [BibTex]

  • 155 Mertens, Stijn F. L. and Vollmer, Christian and Held, Alexander and Aguirre, Myriam H. and Walter, Michael and Janiak, Christoph and Wandlowski, Thomas “Ligand-Free” Cluster Quantized Charging in an Ionic Liquid. Angew. Chem. Int. Ed.. 50 (41), 9735--9738. (2011). [www] [BibTex]

  • 154 Metz, Thomas A multilevel model of Party Identification. PoliticologenEtmaal. (2011). [BibTex]

  • 153 Müller, M.~M. and Reich, D.~M. and Murphy, M. and Yuan, H. and Vala, J. and Whaley, K.~B. and Calarco, T. and Koch, C.~P. Optimizing entangling quantum gates for physical systems. Physical Review A. 84 (4), 042315-+. (2011). [doi] [BibTex]

  • 152 Nehrkorn, J. and Montangero, S. and Ekert, A. and Smerzi, A. and Fazio, R. and Calarco, T. Staying adiabatic with unknown energy gap. ArXiv e-prints. (2011). [BibTex]

  • 151 Neudorfer, J. and Stindl, T. and Stock, A. and Schneider, R. and Petkow, D. and Roller, S. and Munz, C.-D. and Auweter-Kurtz, M. High Performance Computing in Science and Engineering '10. 593--604. (2011). [Abstract] [www] [BibTex]

  • 150 Patrick Heckeler, Marcus Ritt, Luciana S. Buriol, Mauricio G.C. Resende, Wolfgang Rosenstiel A multi-deme parallelization of a memetic algorithm for the weight setting problem in OSPF and DEFT. IX (2011). [Abstract] [BibTex]

  • 149 Piskunov, Sergei and Jacob, Timo and Spohr, Eckhard Oxygen adsorption at La_1-x Sr_x MnO_3(001) surfaces: Predictions from first principles. Phys. Rev. B. 83 (7), 073402--. (2011). [www] [BibTex]

  • 148 Quaino,P. and Arce, M. and Santos, E. and Schmickler, W. Study of hydrogen adsorption in acidic and alkaline media: theoretical approach. (2011). [BibTex]

  • 147 Quaino, P. and Santos, E. and Soldano, G. and Schmickler, W. Recent Progress in Hydrogen Electrocatalysis. Advances in Physical Chemistry. 2011 (2011). [doi] [www] [BibTex]

  • 146 Quaino, P. and Santos, E. and Wolfschmidt, H. and Montero, M.A. and Stimming, U. Theory meets experiment: Electrocatalysis of hydrogen oxidation/evolution at Pd–Au nanostructures. Catalysis Today. 177 (1), 55--63. (2011). [Abstract] [www] [BibTex]

  • 145 Richling, Sabine and Hau, Steffen and Kredel, Heinz and Kruse, Hans-Günther A Long-distance InfiniBand Interconnection between two Clusters in Production use. (2011). [www] [BibTex]

  • 144 Rinaldi,A. and Tessonnier, J.-P. and Schuster, M. E. and Blume, R. and Girgsdies, F. and Zhang, Q. and Jacob, T. and Hamid, S. B. A. and Su, D. S. and Schloegl, R. Probing the Metal-Carbon Interaction by Growing Carbon Nanotubes. Angew. Chem. Int.. 50 (2011). [BibTex]

  • 143 Ruopp,A. and Ruprecht, A. and Riedelbauch, S. Automatic Blade Optimisation of Tidal Current Turbines Using OpenFOAM. EWTEC, Southampton, England. (2011). [BibTex]

  • 142 Santos, E. and Hindelang, P. and Quaino, P. and Schmickler, W. A model for the Heyrovsky reaction as the second step in hydrogen evolution. Phys. Chem. Chem. Phys.. 13 (15), 6992--7000. (2011). [Abstract] [www] [BibTex]

  • 141 Santos, Elizabeth and Hindelang, Peter and Quaino, Paola and Schulz, Eduardo N. and Soldano, Germán and Schmickler, Wolfgang Hydrogen Electrocatalysis on Single Crystals and on Nanostructured Electrodes. ChemPhysChem. 12 (12), 2274--2279. (2011). [Abstract] [www] [BibTex]

  • 140 Schaaf, Gabriel and Dynowski, Marek and Mousley, Carl J. and Shah, Sweety D. and Yuan, Peihua and Winklbauer, Eva M. and de Campos, Marília K. F. and Trettin, Kyle and Quinones, Mary-Chely and Smirnova, Tatyana I. and Yanagisawa, Lora L. and Ortlund, Eric A. and Bankaitis, Vytas A. Resurrection of a functional phosphatidylinositol transfer protein from a pseudo-Sec14 scaffold by directed evolution. Molecular Biology of the Cell. 22 (6), 892--905. (2011). [Abstract] [www] [BibTex]

  • 139 Schnur, Sebastian and Groß, Axel Challenges in the first-principles description of reactions in electrocatalysis. Catalysis Today. 165 (1), 129--137. (2011). [Abstract] [www] [BibTex]

  • 138 Schubert, T. and Schneck, E. and Tanaka, M. First order melting transitions of highly ordered dipalmitoyl phosphatidylcholine gel phase membranes in molecular dynamics simulations with atomistic detail. Journal of Chemical Physics. 135 (5), 055105. (2011). [Abstract] [doi] [BibTex]

  • 137 Schumann, Steffen and Renaud, Adrien and Zerwas, Dirk Hadronically decaying color-adjoint scalars at the LHC. Journal of High Energy Physics. 2011 1-17. (2011). [Abstract] [www] [BibTex]

    10.1007/JHEP09(2011)074
  • 136 Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten Plastic deformation of nanocrystalline Pd–Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size. Acta Materialia. 59 (8), 2957--2968. (2011). [Abstract] [www] [BibTex]

  • 135 Sexty, Dénes and Gasenzer, Thomas and Pawlowski, Jan Real-time effective-action approach to the Anderson quantum dot. Phys. Rev. B. 83 (16), 165315--. (2011). [www] [BibTex]

  • 134 Shaw, Scott K. and Berna, Antonio and Feliu, Juan Miguel and Nichols, Richard J. and Jacob, Timo and Schiffrin, David J. Role of axially coordinated surface sites for electrochemically controlled carbon monoxide adsorption on single crystal copper electrodes. Phys. Chem. Chem. Phys.. 13 (12), 5242--5251. (2011). [Abstract] [www] [BibTex]

  • 133 Shaye, Najla Al and Benoit, David M. and Chavda, Sameer and Coulbeck, Elliot and Dingjan, Marco and Eames, Jason and Yohannes, Yonas Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry. 22 (4), 413--438. (2011). [Abstract] [www] [BibTex]

  • 132 Soldano, G. and Santos, E. and Schmickler, W. Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires. J. Chem. Phys.. 134 (17), 174106--8. (2011). [www] [BibTex]

  • 131 Sonntag, S. and Trichet Paredes, C. and Roth, J. and Trebin, H.-R. Molecular dynamics simulations of cluster distribution from femtosecond laser ablation in aluminum. Applied Physics A: Materials Science \& Processing. 104 (2), 559--565. (2011). [Abstract] [www] [BibTex]

  • 130 Streltsov, Alexej I. and Alon, Ofir E. and Cederbaum, Lorenz S. Swift Loss of Coherence of Soliton Trains in Attractive Bose-Einstein Condensates. Phys. Rev. Lett.. 106 (24), 240401--. (2011). [www] [BibTex]

  • 129 Streltsov, Alexej I. and Sakmann, Kaspar and Alon, Ofir E. and Cederbaum, Lorenz S. Accurate multi-boson long-time dynamics in triple-well periodic traps. Phys. Rev. A. 83 (4), 043604--. (2011). [www] [BibTex]

  • 128 Sysoiev, Dmytro and Fedoseev, Artem and Kim, Youngsang and Exner, Thomas E. and Boneberg, Johannes and Huhn, Thomas and Leiderer, Paul and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E. Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended π-Systems. Chem. Eur. J.. 17 (24), 6663--6672. (2011). [Abstract] [www] [BibTex]

  • 127 Tompkins, Dave and Balint, Adrian and Hoos, Holger Captain Jack: New Variable Selection Heuristics in Local Search for SAT. 6695 302-316. (2011). [Abstract] [www] [BibTex]

    10.1007/978-3-642-21581-0_24
  • 126 Tompkins, Dave and Balint, Adrian and Hoos, Holger Theory and Applications of Satisfiability Testing - SAT 2011. 6695 302--316. (2011). [Abstract] [www] [BibTex]

  • 125 Ulusoy, I. S. and Scribano, Y. and Benoit, D. M. and Tschetschetkin, A. and Maurer, N. and Koslowski, B. and Ziemann, P Vibrations of a single adsorbed organic molecule: anharmonicity matters!. Phys. Chem. Chem. Phys.. 13 612-618. (2011). [Abstract] [doi] [www] [BibTex]

  • 124 Von Gaudecker, Hans-Martin and Van Soest, Arthur H. and Wengström, Erik Experts in Experiments: How Selection Matters for Estimated Distributions of Risk Preferences. SSRN eLibrary. (2011). [www] [BibTex]

  • 123 Vrančić, Christian and Petrich, Wolfgang Effective Fragment Potential Study of the Influence of Hydration on the Vibrational Spectrum of Glucose. J. Phys. Chem. A. 115 (44), 12373--12379. (2011). [Abstract] [www] [BibTex]

  • 122 Vysotskiy, Victor P. and Cederbaum, Lorenz S. Accurate Quantum Chemistry in Single Precision Arithmetic: Correlation Energy. Journal of Chemical Theory and Computation. 7 (2), 320-326. (2011). [Abstract] [doi] [www] [BibTex]

  • 121 Wanke, Dierk and Hohenstatt, Mareike L. and Dynowski, Marek and Bloss, Ulrich and Hecker, Andreas and Elgass, Kirstin and Hummel, Sabine and Hahn, Achim and Caesar, Katharina and Schleifenbaum, Frank and Harter, Klaus and Berendzen, Kenneth W. Alanine Zipper-Like Coiled-Coil Domains Are Necessary for Homotypic Dimerization of Plant GAGA-Factors in the Nucleus and Nucleolus. PLoS ONE. 6 (2), e16070--. (2011). [Abstract] [www] [BibTex]

  • 120 Wilcken, Rainer and Zimmermann, Markus O. and Lange, Andreas and Zahn, Stefan and Kirchner, Barbara and Boeckler, Frank M. Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds. J. Chem. Theory Comput.. 7 (7), 2307--2315. (2011). [Abstract] [www] [BibTex]

  • 119 Winklbauer, Eva M. and de Campos, Marília K. F. and Dynowski, Marek and Schaaf, Gabriel A blueprint for functional engineering: Single point mutations reconstitute phosphatidylinositol presentation in a pseudo-Sec14 protein. cib. 4 (1942-0889), 674--678. (2011). [www] [BibTex]

  • 118 Wendler, Katharina and Zahn, Stefan and Dommert, Florian and Berger, Robert and Holm, Christian and Kirchner, Barbara and Delle Site, Luigi Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond. Journal of Chemical Theory and Computation. 7 (10), 3040-3044. (2011). [doi] [www] [BibTex]

2010

  • 117 Anderson, Brian J. and Keith, John A. and Sigman, Matthew S. Experimental and Computational Study of a Direct O2-Coupled Wacker Oxidation: Water Dependence in the Absence of Cu Salts. Journal of the American Chemical Society. 132 (34), 11872-11874. (2010). [Abstract] [doi] [www] [BibTex]

  • 116 Auch, Alexander A phylogenetic potpourri - Computational methods for analysing genome-scale data. --. (2010). [Abstract] [www] [BibTex]

  • 115 Alexander F Auch and Mathias von Jan and Hans-Peter Klenk and Markus Göker Digital DNA-DNA hybridization for microbial species delineation by means of genome-to-genome sequence comparison.. Stand Genomic Sci. 2 (1), 117--134. (2010). [Abstract] [doi] [www] [BibTex] [pmid]

  • 114 Aurich, R and Lustig, S and Steiner, F Hot pixel contamination in the CMB correlation function?. Classical and Quantum Gravity. 27 (9), 095009--. (2010). [Abstract] [www] [BibTex]

  • 113 Balint, Adrian and Fröhlich, Andreas Improving Stochastic Local Search for SAT with a New Probability Distribution. 6175 10-15. (2010). [Abstract] [www] [BibTex]

    10.1007/978-3-642-14186-7_3
  • 112 Balint,Adrian and Gall, Daniel and Kapler, Gregor and Retz, Robert Experiment design and administration for computer clusters for SAT-solvers (EDACC). JSAT. 77-82. (2010). [BibTex]

  • 111 Baumann, Gerd and Place, Robert F. and Foldes-Papp, Zeno Meaningful Interpretation of Subdiffusive Measurements in Living Cells (Crowded Environment) by Fluorescence Fluctuation Microscopy. Current Pharmaceutical Biotechnology. 11 (5), 527--543. (2010). [Abstract] [www] [BibTex]

  • 110 Berg, Peter and Panitz, Hans-Jürgen and Schädler, Gerd and Feldmann, Hendrik and Kottmeier, Christoph High Performance Computing on Vector Systems 2010. 163--170. (2010). [Abstract] [www] [BibTex]

  • 109 Jürgen Berges and Sören Schlichting and Dénes Sexty Dynamic critical phenomena from spectral functions on the lattice. Nuclear Physics B. 832 (1-2), 228 - 240. (2010). [Abstract] [doi] [www] [BibTex]

  • 108 Bitsch, B. and Kley, W. Orbital evolution of eccentric planets in radiative discs. Astronomy \& Astrophysics. 523 A30. (2010). [www] [BibTex]

  • 107 Bleh, D. and Calarco, T. and Montangero, S. Quantum Game of Life. ArXiv e-prints. (2010). [BibTex]

  • 106 Bohn, Manfred and Heermann, Dieter W. Diffusion-Driven Looping Provides a Consistent Framework for Chromatin Organization. PLoS ONE. 5 (8), e12218--. (2010). [Abstract] [www] [BibTex]

  • 105 Bohn, Manfred and Heermann, Dieter W. and Lourenço, Odilon and Cordeiro, Claudette On the Influence of Topological Catenation and Bonding Constraints on Ring Polymers. Macromolecules. 43 (5), 2564--2573. (2010). [Abstract] [www] [BibTex]

  • 104 Brenig, Wilhelm and Mosch, Christian Two-phonon assisted selective adsorption. Phys. Rev. B. 82 193407. (2010). [doi] [www] [BibTex]

  • 103 ten Brink, Tim and Exner, Thomas pKa based protonation states and microspecies for protein–ligand docking. Journal of Computer-Aided Molecular Design. 24 (11), 935--942. (2010). [Abstract] [www] [BibTex]

  • 102 Burgarth, Daniel and Maruyama, Koji and Murphy, Michael and Montangero, Simone and Calarco, Tommaso and Nori, Franco and Plenio, Martin B. Scalable quantum computation via local control of only two qubits. Phys. Rev. A. 81 (4), 040303--. (2010). [www] [BibTex]

  • 101 Carbogno, Christian and Behler, Jörg and Reuter, Karsten and Groß, Axel Signatures of nonadiabatic O_2 dissociation at Al(111): First-principles fewest-switches study. Physical Review B. 81 (3), 035410--1 - 035410--12. (2010). [Abstract] [www] [BibTex]

    Phys. Rev. B
  • 100 Chen, Wenhua and Shen, Quantong and Bartynski, Robert A. and Kaghazchi, Payam and Jacob, Timo Reduction of NO by CO on Unsupported Ir: Bridging the Materials Gap. ChemPhysChem. 11 (12), 2515--2520. (2010). [Abstract] [www] [BibTex]

  • 99 Downing, J.~M.~B. and Benacquista, M.~J. and Giersz, M. and Spurzem, R. Compact binaries in star clusters - I. Black hole binaries inside globular clusters. Monthly Notices of the Royal Astronomical Society. 407 1946-1962. (2010). [doi] [BibTex]

  • 98 Dynowski, Marek Molecular Selectivity and Transport Mechanisms in Small Solute Channels and Ammonium Transporters from Plants. (2010). [BibTex]

  • 97 Englert, Christoph and Hackstein, Christoph and Spannowsky, Michael Measuring spin and CP from semihadronic ZZ decays using jet substructure. Phys. Rev. D. 82 (11), 114024--. (2010). [www] [BibTex]

  • 96 Gableske, Oliver and Rüth, Julian SATUN: A complete Hybrid SAT Solver. (2010). [Abstract] [BibTex]

  • 95 Gao, Wang and Keith, John A. and Anton, Josef and Jacob, Timo Oxidation of formic acid on the Pt(111) surface in the gas phase. Dalton Trans.. 39 (36), 8450--8456. (2010). [Abstract] [www] [BibTex]

  • 94 Gao, Wang and Keith, John A. and Anton, Josef and Jacob, Timo Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111). J. Am. Chem. Soc.. 132 (51), 18377--18385. (2010). [Abstract] [www] [BibTex]

  • 93 Geretshauser, R. J. and Speith, R. and Güttler, C. and Krause, M. and Blum, J. Numerical simulations of highly porous dust aggregates in the low-velocity collision regime*. Astronomy \& Astrophysics. 513 A58. (2010). [www] [BibTex]

  • 92 Groß, Axel Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces. ChemPhysChem. 11 (7), 1374--1381. (2010). [Abstract] [www] [BibTex]

  • 91 Horsch, Martin and Heitzig, Martina and Dan, Calin and Harting, Jens and Hasse, Hans and Vrabec, Jadran Contact Angle Dependence on the Fluid−Wall Dispersive Energy. Langmuir. 26 (13), 10913--10917. (2010). [Abstract] [www] [BibTex]

  • 90 Huggenberger, Markus and Klett, Timo A g-and-h Copula Approach to Risk Measurement in Multivariate Financial Models. SSRN eLibrary. (2010). [www] [BibTex]

  • 89 Sebastian Illi and Thorsten Lutz and Ewald Krämer Simulation of pressure and shock induced separation using DES implementations in the DLR-TAU Code. (2010). [Abstract] [BibTex]

    Second Symposium "Simulation of Wing and Nacelle Stall", June 22nd - 23rd, 2010, Braunschweig, Germany
  • 88 Joshi, Kaushik and van Duin, Adri C. T. and Jacob, Timo Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces. J. Mater. Chem.. 20 (46), 10431--10437. (2010). [Abstract] [www] [BibTex]

  • 87 Kaghazchi, Payam and Fantauzzi, Donato and Anton, Josef and Jacob, Timo Nanoscale-faceting of metal surfaces induced by adsorbates. Phys. Chem. Chem. Phys.. 12 (31), 8669--8684. (2010). [Abstract] [www] [BibTex]

  • 86 Kaghazchi, Payam and Jacob, Timo Nitrogen-induced roughening of Re surfaces on the atomic scale. Phys. Rev. B. 82 165448. (2010). [doi] [www] [BibTex]

  • 85 Kaghazchi, Payam and Jacob, Timo Oxygen-induced reconstruction of Re(101 0) studied by density functional theory. Phys. Rev. B. 81 (7), 075431--. (2010). [www] [BibTex]

  • 84 Keith, John A. and Fantauzzi, Donato and Jacob, Timo and van Duin, Adri C. T. Reactive forcefield for simulating gold surfaces and nanoparticles. Phys. Rev. B. 81 (23), 235404--. (2010). [www] [BibTex]

  • 83 John A. Keith and Timo Jacob Theoretical studies of Pd metal deposition on the √3\& xa0;√3 4-mercaptopyridine self-assembled monolayer. Electrochimica Acta. 55 (27), 8258 - 8262. (2010). [Abstract] [doi] [www] [BibTex]

    EMERGING TRENDS AND CHALLENGES IN ELECTROCHEMISTRY Selection of papers from the 60th Annual Meeting of the International Society of Electrochemistry 16–21 August 2009, Beijing, China
  • 82 Keith, John A. and Jacob, Timo Atomic-Level Elucidation of the Initial Stages of Self-Assembled Monolayer Metallization and Nanoparticle Formation. Chemistry – A European Journal. 16 (41), 12381--12386. (2010). [Abstract] [doi] [www] [BibTex]

  • 81 Keith, John A. and Jacob, Timo Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111). Angew. Chem. Int. Ed.. 49 (49), 9521--9525. (2010). [www] [BibTex]

  • 80 Keith, John A. and Jerkiewicz, Gregory and Jacob, Timo Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111). ChemPhysChem. 11 (13), 2779--2794. (2010). [Abstract] [www] [BibTex]

  • 79 Korb, Oliver and Monecke, Peter and Hessler, Gerhard and Stützle, Thomas and Exner, Thomas E. pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model.. 50 (9), 1669--1681. (2010). [Abstract] [www] [BibTex]

  • 78 Korb, Oliver and Möller, Heiko M. and Exner, Thomas E. NMR-Guided Molecular Docking of a Protein–Peptide Complex Based on Ant Colony Optimization. ChemMedChem. 5 (7), 1001--1006. (2010). [Abstract] [www] [BibTex]

  • 77 Kredel, H. Parallel and distributed Gröbner bases computation in JAS. ArXiv e-prints. (2010). [BibTex]

  • 76 H. Kredel Distributed hybrid Gröbner bases computation. CD--ROM. (2010). [BibTex]

  • 75 Kredel, Heinz and Kruse, Hans-Günther and Richling, Sabine Zur Leistung von verteilten, homogenen Clustern. PIK - Praxis der Informationsverarbeitung und Kommunikation. 33 (2), 166--171. (2010). [Abstract] [www] [BibTex]

  • 74 Kucera, Jan and Groß, Axel Geometric and electronic structure of Pd/4-aminothiophenol/Au(111) metal-molecule-metal contacts: a periodic DFT study. Phys. Chem. Chem. Phys.. 12 (17), 4423--4430. (2010). [Abstract] [www] [BibTex]

  • 73 Adrian Kuegel Improved exact solver for the Weighted MAX-SAT problem. (2010). [BibTex]

  • 72 J. Leschner and J. Biskupek and A. Chuvilin and U. Kaiser Accessing the local three-dimensional structure of carbon materials sensitive to an electron beam. Carbon. 48 (14), 4042 - 4048. (2010). [Abstract] [doi] [www] [BibTex]

  • 71 Lode, A.~U.~J. and Streltsov, A.~I. and Alon, O.~E. and Cederbaum, L.~S. Mechanism of Tunneling in Interacting Open Ultracold Few-Boson Systems. ArXiv e-prints. (2010). [BibTex]

  • 70 Maas, Axel and Pawlowski, Jan and Spielmann, Daniel and Sternbeck, André and von Smekal, Lorenz Strong-coupling study of the Gribov ambiguity in lattice Landau gauge. The European Physical Journal C - Particles and Fields. 68 183-195. (2010). [Abstract] [www] [BibTex]

    10.1140/epjc/s10052-010-1306-6
  • 69 Maucher, M. On the Influence of Non-Perfect Randomness on Probabilistic Algorithms. (2010). [www] [BibTex]

  • 68 Meng, Z.~Y. and Lang, T.~C. and Wessel, S. and Assaad, F.~F. and Muramatsu, A. Quantum spin liquid emerging in two-dimensional correlated Dirac fermions. Nature. 464 847-851. (2010). [doi] [BibTex]

  • 67 Meng,Z. Y. and Lang, T. C. and Wessel, S. and Assaad, F. F. and Muramatsu, A. Spin-Liquid Phase in the Hubbard Model on the Honeycomb Lattice. APS Meeting Abstracts. 34004. (2010). [BibTex]

  • 66 Murphy, Michael and Montangero, Simone and Giovannetti, Vittorio and Calarco, Tommaso Communication at the quantum speed limit along a spin chain. Phys. Rev. A. 82 (2), 022318--. (2010). [www] [BibTex]

  • 65 Pawlowski, Jan M. and Spielmann, Daniel and Stamatescu, Ion-Olimpiu Lattice Landau gauge with stochastic quantisation. Nuclear Physics B. 830 (1-2), 291--314. (2010). [Abstract] [www] [BibTex]

  • 64 Pershina, V. and Borschevsky, A. and Anton, J. and Jacob, T. Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold. J. Chem. Phys.. 133 (10), 104304--10. (2010). [www] [BibTex]

  • 63 Pershina, V. and Borschevsky, A. and Anton, J. and Jacob, T. Theoretical predictions of trends in spectroscopic properties of homonuclear dimers and volatility of the 7p elements. J. Chem. Phys.. 132 (19), 194314--11. (2010). [www] [BibTex]

  • 62 Poetting,K. and Schmickler, W. and Jacob, T. Self-Diffusion on Au(100) - A Density Functional Theory Study. Chemphyschem A European Journal Of Chemical Physics And Physical Chemistry. 11 (7), 1395--1404. (2010). [BibTex]

  • 61 Qiao, Baofu and Cerdà, Juan J. and Holm, Christian Poly(styrenesulfonate)−Poly(diallyldimethylammonium) Mixtures: Toward the Understanding of Polyelectrolyte Complexes and Multilayers via Atomistic Simulations. Macromolecules. 43 (18), 7828-7838. (2010). [Abstract] [doi] [www] [BibTex]

  • 60 Reißer, Sabin Managed Grids and Cloud Systems in the Asia-Pacific Research Community. 293--298. (2010). [Abstract] [www] [BibTex]

  • 59 Sabine Richling and Steffen Hau and Heinz Kredel and Hans-Günther Kruse Operating Two InfiniBand Grid Clusters over 28 km Distance. http://www.computer.org/portal/web/csdl/doi/10.1109/3PGCIC.2010.8. (2010). [BibTex]

  • 58 Sakmann, Kaspar and Streltsov, Alexej I. and Alon, Ofir E. and Cederbaum, Lorenz S. Quantum dynamics of attractive versus repulsive bosonic Josephson junctions: Bose-Hubbard and full-Hamiltonian results. Phys. Rev. A. 82 (1), 013620--. (2010). [www] [BibTex]

  • 57 Santos, Elizabeth and Pötting, Kay and Lundin, Angelica and Quaino, Paola and Schmickler, Wolfgang Hydrogen Evolution on Single-Crystal Copper and Silver: A Theoretical Study. ChemPhysChem. 11 (7), 1491--1495. (2010). [Abstract] [www] [BibTex]

  • 56 Santos, E. and Quaino, P. and Hindelang, P.F. and Schmickler, W. Hydrogen evolution on a pseudomorphic Cu-layer on Ni(1 1 1) – A theoretical study. Journal of Electroanalytical Chemistry. 649 (1-2), 149--152. (2010). [Abstract] [www] [BibTex]

  • 55 Santos, E. and Quaino, P. and Schmickler, W. On the electrocatalysis of nanostructures: Monolayers of a foreign atom (Pd) on different substrates M(1 1). Electrochimica Acta. 55 (14), 4346--4352. (2010). [Abstract] [www] [BibTex]

  • 54 Schneider, Ralf High Performance Computing on Vector Systems 2010. 149--159. (2010). [Abstract] [www] [BibTex]

  • 53 Schnur, Sebastian and Groß, Axel Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study. Phys. Rev. B. 81 (3), 033402--. (2010). [www] [BibTex]

  • 52 Soldano, Germán José and Quaino, Paola and Santos, Elizabeth and Schmickler, Wolfgang Stability of Gold and Platinum Nanowires on Graphite Edges. ChemPhysChem. 11 (11), 2361--2366. (2010). [Abstract] [www] [BibTex]

  • 51 Soppa,E. and Kohler, C. and Kizler, P. and Kuppler, D. and Berreth, K. and Schuler, X. and Roos, E. Dislocation Structures and damage development in Fatigued X6CrNiNb18-10 Austenitic Steel. Proceedings of the 18th European Conference "Fracture of Materials and Structures from Micro to Macro Scale", Dresden. (2010). [BibTex]

  • 50 Stammer, Xia and Tonigold, Katrin and Bashir, Asif and Kafer, Daniel and Shekhah, Osama and Hulsbusch, Christian and Kind, Martin and Gro[German sz ligature, Axel and Woll, Christof A highly ordered, aromatic bidentate self-assembled monolayer on Au(111): a combined experimental and theoretical study. Phys. Chem. Chem. Phys.. 12 (24), 6445--6454. (2010). [Abstract] [www] [BibTex]

  • 49 Stukowski, Alexander and Albe, Karsten Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. Modelling and Simulation in Materials Science and Engineering. 18 (8), 085001--. (2010). [Abstract] [www] [BibTex]

  • 48 Stukowski, A. and Albe, K. and Farkas, D. Nanotwinned fcc metals: Strengthening versus softening mechanisms. Phys. Rev. B. 82 (22), 224103--. (2010). [www] [BibTex]

  • 47 Ten Brink, Tim and Exner, Thomas E A combined combinatorial and pKa-based approach to ligand protonation states. Journal of Cheminformatics. 2 (Suppl 1), P43. (2010). [BibTex]

  • 46 Vysotskiy, V. P. On the Cholesky decomposition for electron propagator methods: General aspects and application on C60. The Journal of Chemical Physics. 132 (4), 044110--. (2010). [www] [BibTex]

2009

  • 45 Alekozai,Emal M. and Cheng, Xiaolin and Smith, Jeremy C. Analysis of the Cellulose-Cellulase Interaction. Biophysical Journal. 98 433a-433a. (2009). [BibTex]

  • 44 Balint, Adrian and Henn, Michael and Gableske, Oliver A Novel Approach to Combine a SLS- and a DPLL-Solver for the Satisfiability Problem. 5584 284-297. (2009). [Abstract] [www] [BibTex]

    10.1007/978-3-642-02777-2_28
  • 43 ten Brink, T and Exner, TE Ligand protonation states and stereoisomers in virtual screening. Chemistry Central Journal. 3 (Suppl 1), P14. (2009). [www] [BibTex]

  • 42 ten Brink, Tim and Exner, Thomas E. Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results. J. Chem. Inf. Model.. 49 (6), 1535--1546. (2009). [Abstract] [www] [BibTex]

  • 41 Caneva, T. and Murphy, M. and Calarco, T. and Fazio, R. and Montangero, S. and Giovannetti, V. and Santoro, G. E. Optimal Control at the Quantum Speed Limit. Phys. Rev. Lett.. 103 240501. (2009). [doi] [www] [BibTex]

  • 40 Chen, Wenhua and Stottlemyer, Alan L. and Chen, Jingguang G. and Kaghazchi, Payam and Jacob, Timo and Madey, Theodore E. and Bartynski, Robert A. Adsorption and decomposition of NO on O-covered planar and faceted Ir(2 1 0). Surface Science. 603 (20), 3136--3144. (2009). [Abstract] [www] [BibTex]

  • 39 Demirci, E. and Carbogno, C. and Groß, A. and Winkler, A. Adsorption of CO on Ni/Cu(110) bimetallic surfaces. Phys. Rev. B. 80 (8), 085421--. (2009). [www] [BibTex]

  • 38 Eckard, Simon and Exner, Thomas E. Improvements in the generalized hybrid orbital method. Int. J. Quantum Chem.. 109 (7), 1451--1463. (2009). [Abstract] [www] [BibTex]

  • 37 Exner, Thomas Insights into the high fidelity of a DNA polymerase I mutant. Journal of Molecular Modeling. 15 1271-1280. (2009). [Abstract] [www] [BibTex]

    10.1007/s00894-009-0491-4
  • 36 Exner, TE and Korb, O and ten Brink, T New and improved features of the docking software PLANTS. Chemistry Central Journal. 3 (Suppl 1), P16. (2009). [www] [BibTex]

  • 35 Exner, T. E. and Eckard, S. and Frank, A. Improvements of a fragment-based quantum chemical approach: The border region problem. (2009). [BibTex]

  • 34 Exner, T. E. and Korb, O. and ten Brink, T. and and Stützle, T. Protein-ligand docking based on ant colony optimization. (2009). [BibTex]

  • 33 von Gaudecker, Hans-Martin and van Soest, Arthur and Wengström, Erik Heterogeneity in Risky Choice Behaviour in a Broad Population. (4022), --. (2009). [Abstract] [www] [BibTex]

  • 32 Gimmler, J and Gronwald, W and Moller, H and Exner, TE Protein structure calculation with a max-min ant system. Chemistry Central Journal. 3 (Suppl 1), P52. (2009). [www] [BibTex]

  • 31 Groß, Axel Ab Initio Molecular Dynamics Study of Hot Atom Dynamics after Dissociative Adsorption of H_{2} on Pd(100). Phys. Rev. Lett.. 103 (24), 246101--. (2009). [www] [BibTex]

  • 30 Güttler, C. and Krause, M. and Geretshauser, R. J. and Speith, R. and Blum, J. The Physics of Protoplanetesimal Dust Agglomerates. IV. Toward a Dynamical Collision Model. The Astrophysical Journal. 701 (1), 130--. (2009). [Abstract] [www] [BibTex]

  • 29 Michael Hebgen and Heinz Kredel and Stefan Lang Der Supercomputer am Universitätsrechenzentrum Heidelberg. (2009). [BibTex]

  • 28 Christian Hering and Marius Hofert Goodness-of-fit tests for Archimedean copulas in large dimensions. (2009). [Abstract] [BibTex]

  • 27 Jacob,T. Electrochemical Surface Faceting of Re(11-21). Electrochimica Acta. 54 (2009). [BibTex]

  • 26 Janowska, Izabela and Ersen, Ovidiu and Jacob, Timo and Vennégues, Philippe and Bégin, Dominique and Ledoux, Marc-Jacques and Pham-Huu, Cuong Catalytic unzipping of carbon nanotubes to few-layer graphene sheets under microwaves irradiation. Applied Catalysis A: General. 371 (1-2), 22--30. (2009). [Abstract] [www] [BibTex]

  • 25 Jouaux, E. M. and Timm, B. and Arndt, K. M. and Exner, T. E. Optimization of a Myc-Interfering Peptide Based on Molecular Dynamics Simulations. J.Peptid.Sci.. 15 5-15. (2009). [BibTex]

  • 24 Kaghazchi,P. and Anton, J. and Jacob, T. Adsorbate-Induced Faceting of Re(11-21). Bulletin of the Society for Discrete Variational X-Alpha. 22 231. (2009). [BibTex]

  • 23 Kaghazchi, Payam and Jacob, Timo and Wang, Hao and Chen, Wenhua and Madey, Theodore E. First-principles studies on adsorbate-induced faceting of Re(112 1). Phys. Rev. B. 79 (13), 132107--. (2009). [www] [BibTex]

  • 22 Kley, W. and Bitsch, B. and Klahr, H. Planet migration in three-dimensional radiative discs. Astronomy \& Astrophysics. 506 971-987. (2009). [doi] [BibTex]

  • 21 Korb, Oliver and Stützle, Thomas and Exner, Thomas E. Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS. J. Chem. Inf. Model.. 49 (1), 84--96. (2009). [Abstract] [www] [BibTex]

  • 20 H. Kredel Distributed parallel Gröbner bases computation. CD--ROM. (2009). [BibTex]

  • 19 Ludewig, Uwe and Dynowski, Marek Plant aquaporin selectivity: where transport assays, computer simulations and physiology meet. Cellular and Molecular Life Sciences. 66 (19), 3161--3175. (2009). [Abstract] [www] [BibTex]

  • 18 Markus Maucher On the influence of non-perfect randomness on probabilistic algorithms. (2009). [BibTex]

  • 17 Pershina, V. and Anton, J. and Jacob, T. Theoretical predictions of adsorption behavior of elements 112 and 114 and their homologs Hg and Pb. J. Chem. Phys.. 131 (8), 084713--8. (2009). [www] [BibTex]

  • 16 Pershina, V. and Anton, J. and Jacob, T. Electronic structures and properties of MAu and MOH, where M = Tl and element 113. Chemical Physics Letters. 480 (4-6), 157--160. (2009). [Abstract] [www] [BibTex]

  • 15 Sakmann, Kaspar and Streltsov, Alexej I. and Alon, Ofir E. and Cederbaum, Lorenz S. Exact Quantum Dynamics of a Bosonic Josephson Junction. Phys. Rev. Lett.. 103 (22), 220601--. (2009). [www] [BibTex]

  • 14 Santos,E. and Lundin, A. and Pötting, K. and Quaino, P. and Schmickler, W. A theory for the electrocatalysis of hydrogen evolution. Phys. Rev. B. 79 (2009). [BibTex]

  • 13 Santos, E. and Quaino, P. and Soldano, German and Schmickler, W. Some properties of electrochemical nanostructures. Journal of Chemical Sciences. 121 (5), 575--577. (2009). [Abstract] [www] [BibTex]

  • 12 Santos, E. and Quaino, P. and Soldano, G. and Schmickler, W. Electrochemical reactivity and fractional conductance of nanowires. Electrochemistry Communications. 11 (9), 1764--1767. (2009). [Abstract] [www] [BibTex]

  • 11 Santos,E. and Soldano, G. and Quaino, P. and Schmickler, W. Hydrogen adsorption and fractional conductance of electrochemical nanowires. Electrochemistry Communications. 11 (2009). [BibTex]

  • 10 Schnur, Sebastian and Groß, Axel Properties of metal–water interfaces studied from first principles. New Journal of Physics. 11 (12), 125003--. (2009). [Abstract] [www] [BibTex]

  • 9 Singh, Vijay and Azarkh, Mykhailo and Exner, Thomas E. and Hartig, Jörg S. and Drescher, Malte Human Telomeric Quadruplex Conformations Studied by Pulsed EPR. Angewandte Chemie International Edition. 48 (51), 9728--9730. (2009). [www] [BibTex]

  • 8 Venkatachalam, Sudha and Jacob, Timo Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces. Phys. Chem. Chem. Phys.. 11 (17), 3263--3270. (2009). [Abstract] [www] [BibTex]

2008

  • 7 Ralf Aurich A spatial correlation analysis for a toroidal universe. Classical and Quantum Gravity. 25 (22), 225017. (2008). [Abstract] [www] [BibTex]

  • 6 Brink, ten and Exner, TE The influence of protonation in protein-ligand docking. Chemistry Central Journal. 2 (Suppl 1), P12. (2008). [www] [BibTex]

  • 5 Carbogno, Christian and Behler, Joerg and Gross, Axel and Reuter, Karsten Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Physical Review Letters. 101 (9), 4. (2008). [www] [BibTex]

  • 4 Dynowski, Marek and Mayer, Maria and Moran, Oscar and Ludewig, Uwe Molecular determinants of ammonia and urea conductance in plant aquaporin homologs. FEBS Letters. 582 (16), 2458--2462. (2008). [Abstract] [www] [BibTex]

  • 3 Dynowski, Marek and Schaaf, Gabriel and Loque, Dominique and Moran, Oscar and Ludewig, Uwe Plant plasma membrane water channels conduct the signalling molecule H2O2. Biochem J. 414 (1), 53--61. (2008). [Abstract] [doi] [www] [BibTex]

  • 2 Korb, Oliver and Stutzle, T and Exner, TE Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands. Chemistry Central Journal. 2 (Suppl 1), P5. (2008). [www] [BibTex]

  • 1 Mosch, C. and Koukounas, C. and Bacalis, N. and Metropoulos, A. and Gross, A. and Mavridis, A. Interaction of Dioxygen with Al Clusters and Al(111): A Comparative Theoretical Study. J. Phys. Chem. C. 112 (17), 6924--6932. (2008). [Abstract] [www] [BibTex]