Publications

This list contains all publications, which have a reference to bwGRiD or have been calculated with the bwGRiD.

2012

221 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]
220 Kratzer, P. and Sakong, S. and Pankoke, V. Catalytic Role of Gold Nanoparticle in GaAs Nanowire Growth: A Density Functional Theory Study. Nano Lett.. 12 (2), 943--948. (2012). [Abstract] [doi] [www] [BibTex]
219 Wendler, K. and Dommert, F. and Zhao, Y. Y. and Berger, R. and Holm, C. and Delle Site, L. Ionic liquids studied across different scales: A computational perspective. Faraday Discuss.. --. (2012). [Abstract] [www] [BibTex]

2011

218 Balint, A. and Diepold, D. and Gall, D. and Gerber, S. and Kapler, G. and Retz, R. EDACC - An Advanced Platform for the Experiment Design, Administration and Analysis of Empirical Algorithms.. 6683 586-599. (2011). [www] [BibTex]
217 Albrecht, C. and Wimberger, S. Induced Delocalization by Correlation and Interaction in the one-dimensional Anderson Model. ArXiv e-prints. (2011). [BibTex]
216 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]
215 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]
214 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]
213 Bandlow, J. and Kaghazchi, P. and Jacob, T. 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]
212 Barth, A. and Lang, A. 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]
211 Benoit, D. M. and Ectors, P. and Duchstein, P. and Breu, J. and Zahn, D. 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]
210 Benoit, D. M. and Madebene, B. and Ulusoy, I. S. and Mancera, L. and Scribano, Y. and Chulkov, S. Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein Journal of Nanotechnology. 2 427-447. (2011). [doi] [BibTex]
209 Berg, P. and Panitz, H.-J. and Schädler, G. and Feldmann, H. and Kottmeier, C. High Performance Computing in Science and Engineering '10. 467--478. (2011). [Abstract] [www] [BibTex]
208 Berges, J. and Sexty, D. Strong versus weak wave-turbulence in relativistic field theory. Phys. Rev. D. 83 085004. (2011). [doi] [www] [BibTex]
207 Bezchastnov, V. G. and Vysotskiy, V. P. and Cederbaum, L. S. Anions of Xenon Clusters Bound by Long-Range Electron Correlations. Phys. Rev. Lett.. 107 133401. (2011). [doi] [www] [BibTex]
206 Bitsch, B. and Kley, W. Evolution of inclined planets in three-dimensional radiative discs. Astronomy \& Astrophysics. 530 A41. (2011). [doi] [BibTex]
205 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]
204 Caneva, T. and Calarco, T. and Fazio, R. and Santoro, G. E. and Montangero, S. Speeding up critical system dynamics through optimized evolution. Phys. Rev. A. 84 (1), 012312--. (2011). [www] [BibTex]
203 Caneva, T. and Calarco, T. and Montangero, S. Entanglement Storage Units. ArXiv e-prints. (2011). [BibTex]
202 Caneva, T. and Calarco, T. and Montangero, S. Chopped random-basis quantum optimization. Physical Review A. 84 (2), 022326. (2011). [doi] [BibTex]
201 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]
200 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]
199 Cirpka, O. A. and De Barros, F. P. J. and Chiogna, G. and Rolle, M. and Nowak, W. Stochastic flux-related analysis of transverse mixing in two-dimensional heterogeneous porous media. Water Resources Research. 47 (6), W06515. (2011). [www] [BibTex]
198 Cramer, M. and Plenio, M. B. and Wunderlich, H. Measuring Entanglement in Condensed Matter Systems. Phys. Rev. Lett.. 106 020401. (2011). [doi] [www] [BibTex]
197 Cui, X.G. and Gutheil, E. Large Eddy Simulation of Flow-Field and Micro-Particle Deposition in an Idealized Mouth-Throat. (2011). [Abstract] [BibTex]
196 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]
195 Domingo Köhler, S. and Spitzbarth, M. and Diederichs, K. and Exner, T. E. and Drescher, M. 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]
194 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]
193 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]
192 Dweep, H. and Sticht, C. and Pandey, P. and Gretz, N. 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]
191 Eckard, S. M. and Frank, A. and Onila, I. and Exner, T. E. Linear-Scaling Techniques in Computational Chemistry and Physics. 13 157--173. (2011). [Abstract] [www] [BibTex]
190 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]
189 Englert, C. and Plehn, T. and Schichtel, P. and Schumann, S. Autofocusing searches in jets plus missing energy. Phys. Rev. D. 83 (9), 095009--. (2011). [www] [BibTex]
188 Englert, C. and Plehn, T. and Schichtel, P. and Schumann, S. Establishing Jet Scaling Patterns with a Photon. ArXiv e-prints. (2011). [BibTex]
187 Englert, C. and Roy, T. S. and Spannowsky, M. Ditau jets in Higgs searches. ArXiv e-prints. (2011). [BibTex]
186 Exner, T. 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]
185 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]
184 Feldner, H. and Meng, Z. Y. and Lang, T. C. and Assaad, F. F. and Wessel, S. and Honecker, A. Dynamical Signatures of Edge-State Magnetism on Graphene Nanoribbons. Phys. Rev. Lett.. 106 (22), 226401--. (2011). [www] [BibTex]
183 Frank, A. and Onila, I. and Möller, H. M. and Exner, T. E. Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins. Proteins. 79 (7), 2189--2202. (2011). [Abstract] [www] [BibTex]
182 Fritsche, M. and Heermann, D. W. Confinement driven spatial organization of semiflexible ring polymers: Implications for biopolymer packaging. Soft Matter. 7 (15), 6906--6913. (2011). [Abstract] [www] [BibTex]
181 Fritsche, M. and Li, S. and Heermann, D. W. and Wiggins, P. A. A model for Escherichia coli chromosome packaging supports transcription factor-induced DNA domain formation. Nucleic Acids Research. (2011). [Abstract] [doi] [www] [BibTex]
180 Földes-Papp, Z. and Baumann, G. 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]
179 Gableske, O. and Heule, M. EagleUP: Solving Random 3-SAT Using SLS with Unit Propagation.. 367-368. (2011). [BibTex]
178 Gasenzer, T. and Nowak, B. and Sexty, D. Charge separation in Reheating after Cosmological Inflation. ArXiv e-prints. (2011). [BibTex]
177 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]
176 Geretshauser, R. J. and Speith, R. and Kley, W. Collisions of inhomogeneous pre-planetesimals. ArXiv e-prints. (2011). [BibTex]
175 Gesing, S. and van Hemert, J. and Kacsuk, P. and Kohlbacher, O. 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]
174 Gromov, E. V. and Burghardt, I. and Köppel, H. and Cederbaum, L. 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]
173 Gruber, C. C. and Pleiss, J. 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]
172 Günther, T. and Schmid, K. 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
171 Heckeler, P. and Ritt, M. and Buriol, L. S. and Resende, M. G.C. and Rosenstiel, W. A multi-deme parallelization of a memetic algorithm for the weight setting problem in OSPF and DEFT. IX (2011). [Abstract] [BibTex]
170 Hering, C. Estimation Techniques and Goodness-of-ﬁt Tests for Certain Copula Classes in Large Dimensions. (2011). [www] [BibTex]
169 Hering, C. and Hofert, M. Goodness-of-fit tests for Archimedean copulas in large dimensions. (2011). [Abstract] [BibTex]
168 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]
167 Ji, K. and Fine, B. V. Nonthermal Statistics in Isolated Quantum Spin Clusters after a Series of Perturbations. Phys. Rev. Lett.. 107 (5), 050401--. (2011). [www] [BibTex]
166 Jiang, D. E. and Walter, M. Au40: A Large Tetrahedral Magic Cluster. ArXiv e-prints. (2011). [BibTex]
165 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]
164 Kaghazchi, P. and Jacob, T. Structure of rhenium surfaces in an oxygen environment. Phys. Rev. B. 83 035417. (2011). [doi] [www] [BibTex]
163 Korb, O. and ten Brink, T. and Victor Paul Raj, F. R. and Keil, M. and Exner, T. E. Are Predefined Decoy Sets Able to Quantify Scoring Function Accuracy?. Chem.Inf.Model. (under revision). (2011). [BibTex]
162 Korb, O. and Stützle, T. and Exner, T. E. Accelerating Molecular Docking Calculations Using Graphics Processing Units. J. Chem. Inf. Model.. 51 (4), 865--876. (2011). [Abstract] [www] [BibTex]
161 Kronenwett, M. Far-from-equilibrium dynamics of ultra-cold Fermi gases. --. (2011). [Abstract] [BibTex]
160 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
159 Kuepper, K. and Benoit, D. M. and Wiedwald, U. and Mögele, F. and Meyering, A. and Neumann, M. and Kappler, J.-P. and Joly, L. and Weidle, S. and Rieger, B. and Ziemann, P. 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]
158 Kučera, J. and Groß, A. 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]
157 Künzel, D. and Tonigold, K. and Kučera, J. and Roos, M. and Hoster, H. E. and Behm, J. R. and Groß, A. Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study. ChemPhysChem. 12 (12), 2242--2245. (2011). [www] [BibTex]
156 Lang, H. and Mosch, C. and Boegel, B. and Benoit, D. M. and Minker, W. An Avatar-Based Help System for Web-Portals. 6762 537-546. (2011). [Abstract] [www] [BibTex]

10.1007/978-3-642-21605-3_59
155 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
154 Mertens, S. F. L. and Gara, M. and Sologubenko, A. S. and Mayer, J. and Szidat, S. and Krämer, K. W. and Jacob, T. and Schiffrin, D. J. and Wandlowski, T. 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]
153 Mertens, S. F. L. and Vollmer, C. and Held, A. and Aguirre, M. H. and Walter, M. and Janiak, C. and Wandlowski, T. “Ligand-Free” Cluster Quantized Charging in an Ionic Liquid. Angew. Chem. Int. Ed.. 50 (41), 9735--9738. (2011). [www] [BibTex]
152 Metz, T. A multilevel model of Party Identification. PoliticologenEtmaal. (2011). [BibTex]
151 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]
150 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]
149 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]
148 Piskunov, S. and Jacob, T. and Spohr, E. 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]
147 Quaino, P. and Arce, M. and Santos, E. and Schmickler, W. Study of hydrogen adsorption in acidic and alkaline media: theoretical approach. (2011). [BibTex]
146 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]
145 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]
144 Richling, S. and Hau, S. and Kredel, H. and Kruse, H.-G. A Long-distance InfiniBand Interconnection between two Clusters in Production use. (2011). [www] [BibTex]
143 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]
142 Ruopp, A. and Ruprecht, A. and Riedelbauch, S. Automatic Blade Optimisation of Tidal Current Turbines Using OpenFOAM. EWTEC, Southampton, England. (2011). [BibTex]
141 Santos, E. and Hindelang, P. F. 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]
140 Santos, E. and Hindelang, P. F. and Quaino, P. and Schulz, E. N. and Soldano, G. and Schmickler, W. Hydrogen Electrocatalysis on Single Crystals and on Nanostructured Electrodes. ChemPhysChem. 12 (12), 2274--2279. (2011). [Abstract] [www] [BibTex]
139 Schaaf, G. and Dynowski, M. and Mousley, C. J. and Shah, S. D. and Yuan, P. and Winklbauer, E. M. and de Campos, M. K. F. and Trettin, K. and Quinones, M.-C. and Smirnova, T. I. and Yanagisawa, L. L. and Ortlund, E. A. and Bankaitis, V. 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]
138 Schnur, S. and Groß, A. Challenges in the first-principles description of reactions in electrocatalysis. Catalysis Today. 165 (1), 129--137. (2011). [Abstract] [www] [BibTex]
137 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]
136 Schumann, S. and Renaud, A. and Zerwas, D. 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
135 Schäfer, J. and Stukowski, A. and Albe, K. 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]
134 Sexty, D. and Gasenzer, T. and Pawlowski, J. M. Real-time effective-action approach to the Anderson quantum dot. Phys. Rev. B. 83 (16), 165315--. (2011). [www] [BibTex]
133 Shaw, S. K. and Berna, A. and Feliu, J. M. and Nichols, R. J. and Jacob, T. and Schiffrin, D. 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]
132 Shaye, N. A. and Benoit, D. M. and Chavda, S. and Coulbeck, E. and Dingjan, M. and Eames, J. and Yohannes, Y. Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry. 22 (4), 413--438. (2011). [Abstract] [www] [BibTex]
131 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]
130 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]
129 Streltsov, A. I. and Alon, O. E. and Cederbaum, L. S. Swift Loss of Coherence of Soliton Trains in Attractive Bose-Einstein Condensates. Phys. Rev. Lett.. 106 (24), 240401--. (2011). [www] [BibTex]
128 Streltsov, A. I. and Sakmann, K. and Alon, O. E. and Cederbaum, L. S. Accurate multi-boson long-time dynamics in triple-well periodic traps. Phys. Rev. A. 83 (4), 043604--. (2011). [www] [BibTex]
127 Sysoiev, D. and Fedoseev, A. and Kim, Y. and Exner, T. E. and Boneberg, J. and Huhn, T. and Leiderer, P. and Scheer, E. and Groth, U. and Steiner, U. E. Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended π-Systems. Chem. Eur. J.. 17 (24), 6663--6672. (2011). [Abstract] [www] [BibTex]
126 Tompkins, D. and Balint, A. and Hoos, H. 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
125 Tompkins, D. and Balint, A. and Hoos, H. Theory and Applications of Satisfiability Testing - SAT 2011. 6695 302--316. (2011). [Abstract] [www] [BibTex]
124 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]
123 Von Gaudecker, H. and Van Soest, A. H. and Wengström, E. Experts in Experiments: How Selection Matters for Estimated Distributions of Risk Preferences. SSRN eLibrary. (2011). [www] [BibTex]
122 Vrančić, C. and Petrich, W. 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]
121 Vysotskiy, V. P. and Cederbaum, L. 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]
120 Wanke, D. and Hohenstatt, M. L. and Dynowski, M. and Bloss, U. and Hecker, A. and Elgass, K. and Hummel, S. and Hahn, A. and Caesar, K. and Schleifenbaum, F. and Harter, K. and Berendzen, K. 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]
119 Wendler, K. and Zahn, S. and Dommert, F. and Berger, R. and Holm, C. and Kirchner, B. and Delle Site, L. 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]
118 Wilcken, R. and Zimmermann, M. O. and Lange, A. and Zahn, S. and Kirchner, B. and Boeckler, F. M. Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds. J. Chem. Theory Comput.. 7 (7), 2307--2315. (2011). [Abstract] [www] [BibTex]
117 Winklbauer, E. M. and de Campos, M. K. F. and Dynowski, M. and Schaaf, G. 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]

2010

116 Anderson, B. J. and Keith, J. A. and Sigman, M. 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]
115 Auch, A. A phylogenetic potpourri - Computational methods for analysing genome-scale data. --. (2010). [Abstract] [www] [BibTex]
114 Auch, A. and von Jan, M. and Klenk, H.-P. and Göker, M. 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]
113 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]
112 Balint, A. and Fröhlich, A. 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
111 Balint, A. and Gall, D. and Kapler, G. and Retz, R. Experiment design and administration for computer clusters for SAT-solvers (EDACC). JSAT. 77-82. (2010). [BibTex]
110 Baumann, G. and Place, R. F. and Földes-Papp, Z. 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]
109 Berg, P. and Panitz, H.-J. and Schädler, G. and Feldmann, H. and Kottmeier, C. High Performance Computing on Vector Systems 2010. 163--170. (2010). [Abstract] [www] [BibTex]
108 Berges, J. and Schlichting, S. and Sexty, D. Dynamic critical phenomena from spectral functions on the lattice. Nuclear Physics B. 832 (1-2), 228 - 240. (2010). [Abstract] [doi] [www] [BibTex]
107 Bitsch, B. and Kley, W. Orbital evolution of eccentric planets in radiative discs. Astronomy \& Astrophysics. 523 A30. (2010). [www] [BibTex]
106 Bleh, D. and Calarco, T. and Montangero, S. Quantum Game of Life. ArXiv e-prints. (2010). [BibTex]
105 Bohn, M. and Heermann, D. W. Diffusion-Driven Looping Provides a Consistent Framework for Chromatin Organization. PLoS ONE. 5 (8), e12218--. (2010). [Abstract] [www] [BibTex]
104 Bohn, M. and Heermann, D. W. and Lourenço, O. and Cordeiro, C. On the Influence of Topological Catenation and Bonding Constraints on Ring Polymers. Macromolecules. 43 (5), 2564--2573. (2010). [Abstract] [www] [BibTex]
103 Brenig, W. and Mosch, C. Two-phonon assisted selective adsorption. Phys. Rev. B. 82 193407. (2010). [doi] [www] [BibTex]
102 ten Brink, T. and Exner, T. E. pKa based protonation states and microspecies for protein–ligand docking. Journal of Computer-Aided Molecular Design. 24 (11), 935--942. (2010). [Abstract] [www] [BibTex]
101 ten Brink, T. and Exner, T. E. A combined combinatorial and pKa-based approach to ligand protonation states. Journal of Cheminformatics. 2 (Suppl 1), P43. (2010). [BibTex]
100 Burgarth, D. and Maruyama, K. and Murphy, M. and Montangero, S. and Calarco, T. and Nori, F. and Plenio, M. B. Scalable quantum computation via local control of only two qubits. Phys. Rev. A. 81 (4), 040303--. (2010). [www] [BibTex]
99 Carbogno, C. and Behler, J. and Reuter, K. and Groß, A. 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
98 Chen, W. and Shen, Q. and Bartynski, R. A. and Kaghazchi, P. and Jacob, T. Reduction of NO by CO on Unsupported Ir: Bridging the Materials Gap. ChemPhysChem. 11 (12), 2515--2520. (2010). [Abstract] [www] [BibTex]
97 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]
96 Dynowski, M. Molecular Selectivity and Transport Mechanisms in Small Solute Channels and Ammonium Transporters from Plants. (2010). [BibTex]
95 Englert, C. and Hackstein, C. and Spannowsky, M. Measuring spin and CP from semihadronic ZZ decays using jet substructure. Phys. Rev. D. 82 (11), 114024--. (2010). [www] [BibTex]
94 Gableske, O. and Rüth, J. SATUN: A complete Hybrid SAT Solver. (2010). [Abstract] [BibTex]
93 Gao, W. and Keith, J. A. and Anton, J. and Jacob, T. Oxidation of formic acid on the Pt(111) surface in the gas phase. Dalton Trans.. 39 (36), 8450--8456. (2010). [Abstract] [www] [BibTex]
92 Gao, W. and Keith, J. A. and Anton, J. and Jacob, T. 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]
91 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]
90 Groß, A. Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces. ChemPhysChem. 11 (7), 1374--1381. (2010). [Abstract] [www] [BibTex]
89 Horsch, M. and Heitzig, M. and Dan, C. and Harting, J. and Hasse, H. and Vrabec, J. Contact Angle Dependence on the Fluid−Wall Dispersive Energy. Langmuir. 26 (13), 10913--10917. (2010). [Abstract] [www] [BibTex]
88 Huggenberger, M. and Klett, T. A g-and-h Copula Approach to Risk Measurement in Multivariate Financial Models. SSRN eLibrary. (2010). [www] [BibTex]
87 Illi, S. and Lutz, T. and Krämer, E. 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
86 Joshi, K. and van Duin, A. C. T. and Jacob, T. 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]
85 Kaghazchi, P. and Fantauzzi, D. and Anton, J. and Jacob, T. Nanoscale-faceting of metal surfaces induced by adsorbates. Phys. Chem. Chem. Phys.. 12 (31), 8669--8684. (2010). [Abstract] [www] [BibTex]
84 Kaghazchi, P. and Jacob, T. Nitrogen-induced roughening of Re surfaces on the atomic scale. Phys. Rev. B. 82 165448. (2010). [doi] [www] [BibTex]
83 Kaghazchi, P. and Jacob, T. Oxygen-induced reconstruction of Re(101 0) studied by density functional theory. Phys. Rev. B. 81 (7), 075431--. (2010). [www] [BibTex]
82 Keith, J. A. and Fantauzzi, D. and Jacob, T. and van Duin, A. C. T. Reactive forcefield for simulating gold surfaces and nanoparticles. Phys. Rev. B. 81 (23), 235404--. (2010). [www] [BibTex]
81 Keith, J. A. and Jacob, T. 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
80 Keith, J. A. and Jacob, T. 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]
79 Keith, J. A. and Jacob, T. 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]
78 Keith, J. A. and Jerkiewicz, G. and Jacob, T. Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111). ChemPhysChem. 11 (13), 2779--2794. (2010). [Abstract] [www] [BibTex]
77 Korb, O. and Monecke, P. and Hessler, G. and Stützle, T. and Exner, T. E. pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model.. 50 (9), 1669--1681. (2010). [Abstract] [www] [BibTex]
76 Korb, O. and Möller, H. M. and Exner, T. E. NMR-Guided Molecular Docking of a Protein–Peptide Complex Based on Ant Colony Optimization. ChemMedChem. 5 (7), 1001--1006. (2010). [Abstract] [www] [BibTex]
75 Kredel, H. Parallel and distributed Gröbner bases computation in JAS. ArXiv e-prints. (2010). [BibTex]
74 Kredel, H. Distributed hybrid Gröbner bases computation. CD--ROM. (2010). [BibTex]
73 Kredel, H. and Kruse, H.-G. and Richling, S. Zur Leistung von verteilten, homogenen Clustern. PIK - Praxis der Informationsverarbeitung und Kommunikation. 33 (2), 166--171. (2010). [Abstract] [www] [BibTex]
72 Kuegel, A. Improved exact solver for the Weighted MAX-SAT problem. (2010). [BibTex]
71 Kučera, J. and Groß, A. 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]
70 Leschner, J. and Biskupek, J. and Chuvilin, A. and Kaiser, U. Accessing the local three-dimensional structure of carbon materials sensitive to an electron beam. Carbon. 48 (14), 4042 - 4048. (2010). [Abstract] [doi] [www] [BibTex]
69 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]
68 Maas, A. and Pawlowski, J. M. and Spielmann, D. and Sternbeck, A. and von Smekal, L. 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
67 Maucher, M. On the Influence of Non-Perfect Randomness on Probabilistic Algorithms. (2010). [www] [BibTex]
66 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]
65 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]
64 Murphy, M. and Montangero, S. and Giovannetti, V. and Calarco, T. Communication at the quantum speed limit along a spin chain. Phys. Rev. A. 82 (2), 022318--. (2010). [www] [BibTex]
63 Pawlowski, J. M. and Spielmann, D. and Stamatescu, I.-O. Lattice Landau gauge with stochastic quantisation. Nuclear Physics B. 830 (1-2), 291--314. (2010). [Abstract] [www] [BibTex]
62 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]
61 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]
60 Pötting, 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]
59 Qiao, B. and Cerdà, J. J. and Holm, C. 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]
58 Reißer, S. Managed Grids and Cloud Systems in the Asia-Pacific Research Community. 293--298. (2010). [Abstract] [www] [BibTex]
57 Richling, S. and Hau, S. and Kredel, H. and Kruse, H.-G. Operating Two InfiniBand Grid Clusters over 28 km Distance. http://www.computer.org/portal/web/csdl/doi/10.1109/3PGCIC.2010.8. (2010). [BibTex]
56 Sakmann, K. and Streltsov, A. I. and Alon, O. E. and Cederbaum, L. 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]
55 Santos, E. and Pötting, K. and Lundin, A. and Quaino, P. and Schmickler, W. Hydrogen Evolution on Single-Crystal Copper and Silver: A Theoretical Study. ChemPhysChem. 11 (7), 1491--1495. (2010). [Abstract] [www] [BibTex]
54 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]
53 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]
52 Schneider, R. High Performance Computing on Vector Systems 2010. 149--159. (2010). [Abstract] [www] [BibTex]
51 Schnur, S. and Groß, A. 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]
50 Soldano, G. and Quaino, P. and Santos, E. and Schmickler, W. Stability of Gold and Platinum Nanowires on Graphite Edges. ChemPhysChem. 11 (11), 2361--2366. (2010). [Abstract] [www] [BibTex]
49 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]
48 Stammer, X. and Tonigold, K. and Bashir, A. and Kafer, D. and Shekhah, O. and Hulsbusch, C. and Kind, M. and Groß, A. and Woll, C. 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]
47 Stukowski, A. and Albe, K. 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]
46 Stukowski, A. and Albe, K. and Farkas, D. Nanotwinned fcc metals: Strengthening versus softening mechanisms. Phys. Rev. B. 82 (22), 224103--. (2010). [www] [BibTex]
45 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

44 Alekozai, E. M. and Cheng, X. and Smith, J. C. Analysis of the Cellulose-Cellulase Interaction. Biophysical Journal. 98 433a-433a. (2009). [BibTex]
43 Balint, A. and Henn, M. and Gableske, O. 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
42 ten Brink, T. and Exner, T. 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 ten Brink, T. and Exner, T. E. Ligand protonation states and stereoisomers in virtual screening. Chemistry Central Journal. 3 (Suppl 1), P14. (2009). [www] [BibTex]
40 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]
39 Chen, W. and Stottlemyer, A. L. and Chen, J. G. and Kaghazchi, P. and Jacob, T. and Madey, T. E. and Bartynski, R. 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]
38 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]
37 Eckard, S. M. and Exner, T. E. Improvements in the generalized hybrid orbital method. Int. J. Quantum Chem.. 109 (7), 1451--1463. (2009). [Abstract] [www] [BibTex]
36 Exner, T. E. 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
35 Exner, T. E. and Eckard, S. M. 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. New and improved features of the docking software PLANTS. Chemistry Central Journal. 3 (Suppl 1), P16. (2009). [www] [BibTex]
33 Exner, T. E. and Korb, O. and ten Brink, T. and and Stützle, T. Protein-ligand docking based on ant colony optimization. (2009). [BibTex]
32 von Gaudecker, H.-M. and van Soest, A. and Wengström, E. Heterogeneity in Risky Choice Behaviour in a Broad Population. (4022), --. (2009). [Abstract] [www] [BibTex]
31 Gimmler, J. and Gronwald, W. and Moller, H. and Exner, T. E. Protein structure calculation with a max-min ant system. Chemistry Central Journal. 3 (Suppl 1), P52. (2009). [www] [BibTex]
30 Groß, A. 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]
29 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]
28 Hebgen, M. and Kredel, H. and Lang, S. Der Supercomputer am Universitätsrechenzentrum Heidelberg. (2009). [BibTex]
27 Jacob, T. Electrochemical Surface Faceting of Re(11-21). Electrochimica Acta. 54 (2009). [BibTex]
26 Janowska, I. and Ersen, O. and Jacob, T. and Vennégues, P. and Bégin, D. and Ledoux, M.-J. and Pham-Huu, C. 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, P. and Jacob, T. and Wang, H. and Chen, W. and Madey, T. 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, O. and Stützle, T. and Exner, T. E. Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS. J. Chem. Inf. Model.. 49 (1), 84--96. (2009). [Abstract] [www] [BibTex]
20 Kredel, H. Distributed parallel Gröbner bases computation. CD--ROM. (2009). [BibTex]
19 Ludewig, U. and Dynowski, M. 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 Maucher, M. 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, K. and Streltsov, A. I. and Alon, O. E. and Cederbaum, L. 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, G. 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, S. and Groß, A. Properties of metal–water interfaces studied from first principles. New Journal of Physics. 11 (12), 125003--. (2009). [Abstract] [www] [BibTex]
9 Singh, V. and Azarkh, M. and Exner, T. E. and Hartig, J. S. and Drescher, M. Human Telomeric Quadruplex Conformations Studied by Pulsed EPR. Angewandte Chemie International Edition. 48 (51), 9728--9730. (2009). [www] [BibTex]
8 Venkatachalam, S. and Jacob, T. Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces. Phys. Chem. Chem. Phys.. 11 (17), 3263--3270. (2009). [Abstract] [www] [BibTex]

2008

7 Aurich, R. A spatial correlation analysis for a toroidal universe. Classical and Quantum Gravity. 25 (22), 225017. (2008). [Abstract] [www] [BibTex]
6 ten Brink, T. and Exner, T. E. The influence of protonation in protein-ligand docking. Chemistry Central Journal. 2 (Suppl 1), P12. (2008). [www] [BibTex]
5 Carbogno, C. and Behler, J. and Gross, A. and Reuter, K. 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, M. and Mayer, M. and Moran, O. and Ludewig, U. Molecular determinants of ammonia and urea conductance in plant aquaporin homologs. FEBS Letters. 582 (16), 2458--2462. (2008). [Abstract] [www] [BibTex]
3 Dynowski, M. and Schaaf, G. and Loque, D. and Moran, O. and Ludewig, U. Plant plasma membrane water channels conduct the signalling molecule H2O2. Biochem J. 414 (1), 53--61. (2008). [Abstract] [doi] [www] [BibTex]
2 Korb, O. and Stutzle, T. and Exner, T. E. 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]