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bwHPC-Publikationen

Hinweis: Bitte benachrichtigen Sie uns per E-Mail via publicationsEav4∂bwhpc-c5 de, falls Sie für ihre Publikation oder veröffentlichte Arbeiten bwHPC-Ressourcen (d.h. bwUniCluster, bwForCluster, pre-bwForCluster, bwGRiD) genutzt haben. Vielen Dank.

 

Folgende Publikationen wurden mithilfe der bwHPC-Cluster (bwUniCluster, bwForCluster, pre-bwForCluster, bwGRiD) seit Ende 2013 erreicht:

2017

Álvarez-Barcia, S. & Kästner, J. Atom Tunneling in the Hydroxylation Process of Taurine/upalpha-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations The Journal of Physical Chemistry B 121: 5347-5354, American Chemical Society (ACS) [DOI]

Anathpindika, S.; Burkert, A. & Kuiper, R. On the impact of the magnitude of Interstellar pressure on physical properties of Molecular Cloud Monthly Notices of the Royal Astronomical Society stx006, Oxford University Press (OUP) [DOI] [URL]

Baglio, J. Gluon fusion and b b-bar corrections to HW+W−/HZZ production in the POWHEG-BOX Physics Letters B 764: 54–59, Elsevier BV [DOI] [URL]

Bâldea, I. Vibrational Frequencies of Fractionally Charged Molecular Species: Benchmarking DFT Results against ab Initio Calculations The Journal of Physical Chemistry A 121: 2282–2287, American Chemical Society (ACS) [DOI] [URL]

Bâldea, I. Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevance Phys. Chem. Chem. Phys. 19: 11759–11770, Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. Important issues related to the law of corresponding states for the charge transport in molecular junctions with graphene electrodes Organic Electronics 49: 19-23, Elsevier BV [DOI]

Berges, J. & Wallisch, B. Nonthermal fixed points in quantum field theory beyond the weak-coupling limit Physical Review D 95:, American Physical Society (APS) [DOI] [URL]

Carauta, M.; Latynskiy, E.; Mössinger, J.; Gil, J.; Libera, A.; Hampf, A.; Monteiro, L.; Siebold, M. & Berger, T. Can preferential credit programs speed up the adoption of low-carbon agricultural systems in Mato Grosso, Brazil? Results from bioeconomic microsimulation Regional Environmental Change , Springer Nature [DOI] [URL]

Chou, C.-w.; Kurz, C.; Hume, D. B.; Plessow, P. N.; Leibrandt, D. R. & Leibfried, D. Preparation and coherent manipulation of pure quantum states of a single molecular ion Nature 545: 203-207, Springer Nature [DOI]

Damjanović, M.; Samuel, P. P.; Roesky, H. W. & Enders, M. NMR analysis of an Fe(i)–carbene complex with strong magnetic anisotropy Dalton Trans. 46: 5159–5169, Royal Society of Chemistry (RSC) [DOI] [URL]

Eberle, B.; Kaifer, E. & Himmel, H.-J. Ein stabiles Hexakis(guanidino)benzol: Synthese des stärksten neutralen organischen Vier-Elektronen-Donors Angewandte Chemie , Wiley-Blackwell [DOI] [URL]

Eberle, B.; Kaifer, E. & Himmel, H.-J. A Stable Hexakis(guanidino)benzene: Realization of the Strongest Neutral Organic Four-Electron Donor Angewandte Chemie International Edition , Wiley-Blackwell [DOI] [URL]

Einholz, R.; Fang, T.; Berger, R.; Grüninger, P.; Früh, A.; Chassé, T.; Fink, R. F. & Bettinger, H. F. Heptacene: Characterization in Solution, in the Solid State, and in Films Journal of the American Chemical Society 139: 4435–4442, American Chemical Society (ACS) [DOI] [URL]

Goncalves, T. J.; Arnold, U.; Plessow, P. N. & Studt, F. Theoretical Investigation of the Acid Catalyzed Formation of Oxymethylene Dimethyl Ethers from Trioxane and Dimethoxymethane ACS Catalysis 7: 3615-3621, American Chemical Society (ACS) [DOI]

Happel, T.; Görler, T.; Hennequin, P.; Lechte, C.; Bernert, M.; Conway, G. D.; Freethy, S. J.; Honoré, C.; Pinzón, J. R.; Stroth, U. & the ASDEX Upgrade Team Comparison of detailed experimental wavenumber spectra with gyrokinetic simulation aided by two-dimensional full-wave simulations Plasma Physics and Controlled Fusion 59: 054009, IOP Publishing [DOI]

Huss, A.; Morgan, T.; Gwenlan, G.; Sutton, M.; Britger, D. & Rabbertz, K. Update on Interpolation Grids for NNLO [URL]

Lechte, C.; Conway, G. D.; Görler, T.; Tröster-Schmid, C. & the ASDEX Upgrade Team X mode Doppler reflectometry k-spectral measurements in ASDEX Upgrade: experiments and simulations Plasma Physics and Controlled Fusion 59: 075006, IOP Publishing [DOI]

Liang, Z.; Damjanović, M.; Kamila, M.; Cosquer, G.; Breedlove, B. K.; Enders, M. & Yamashita, M. Proton Control of the Lanthanoid Single-Ion Magnet Behavior of a Double-Decker Complex with an Indolenine-Substituted Annulene Ligand Inorganic Chemistry 56: 6512-6521, American Chemical Society (ACS) [DOI]

Lim, J.; Ing, D. J.; Rosskopf, J.; Jeske, J.; Cole, J. H.; Huelga, S. F. & Plenio, M. B. Signatures of spatially correlated noise and non-secular effects in two-dimensional electronic spectroscopy The Journal of Chemical Physics 146: 024109, AIP Publishing [DOI] [URL]

Märkel, U. & Dolos, K. Tree Species Site Suitability as a Combination of Occurrence Probability and Growth and Derivation of Priority Regions for Climate Change Adaptation Forests 8: 181, MDPI AG [DOI]

Nickolaus, J.; Imbrich, D. A.; Schlindwein, S. H.; Geyer, A. H.; Nieger, M. & Gudat, D. Phosphenium Hydride Reduction of [(cod)MX2] (M = Pd, Pt; X = Cl, Br): Snapshots on the Way to Phosphenium Metal(0) Halides and Synthesis of Metal Nanoparticles Inorganic Chemistry 56: 3071–3080, American Chemical Society (ACS) [DOI] [URL]

Roy, S. & Kästner, J. Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage Chemistry - A European Journal 23: 8949-8962, Wiley-Blackwell [DOI]

Varoutis, S.; Gleason-González, C.; Moulton, D.; Kruezi, U.; Groth, M.; Day, C.; Wiesen, S. & Harting, D. Simulation of neutral gas flow in the JET sub-divertor Fusion Engineering and Design 121: 13-21, Elsevier BV [DOI]

Vogt, J.; Zimmermann, S.; Huck, C.; Tzschoppe, M.; Neubrech, F.; Fatikow, S. & Pucci, A. Chemical Identification of Individual Fine Dust Particles with Resonant Plasmonic Enhancement of Nanoslits in the Infrared ACS Photonics 4: 560–566, American Chemical Society (ACS) [DOI] [URL]

Xie, Z.; Bâldea, I.; Demissie, A. T.; Smith, C. E.; Wu, Y.; Haugstad, G. & Frisbie, C. D. Exceptionally Small Statistical Variations in the Transport Properties of Metal–Molecule–Metal Junctions Composed of 80 Oligophenylene Dithiol Molecules Journal of the American Chemical Society 139: 5696–5699, American Chemical Society (ACS) [DOI] [URL]

Xie, Z.; Bâldea, I.; Oram, S.; Smith, C. E. & Frisbie, C. D. Effect of Heteroatom Substitution on Transport in Alkanedithiol-Based Molecular Tunnel Junctions: Evidence for Universal Behavior ACS Nano 11: 569–578, American Chemical Society (ACS) [DOI] [URL]

2016

Anathpindika, S. Why Do Some Cores Remain Starless? Publications of the Astronomical Society of Australia 33:, Cambridge University Press (CUP) [DOI] [URL]

Azhar, M.; Greiner, A.; Korvink, J. G. & Kauzlarić, D. Dissipative particle dynamics of diffusion-NMR requires high Schmidt-numbers J. Chem. Phys. 144: 244101, AIP Publishing [DOI] [URL]

Baglio, J. Next-to-leading order QCD corrections to associated production of a SM Higgs boson with a pair of weak bosons in the POWHEG-BOX Phys. Rev. D 93:, American Physical Society (APS) [DOI] [URL]

Baglio, J.; Jäger, B. & Kesenheimer, M. Electroweakino pair production at the LHC: NLO SUSY-QCD corrections and parton-shower effects J. High Energ. Phys. 2016:, Springer Nature [DOI] [URL]

Bâldea, I. Invariance of molecular charge transport upon changes of extended molecule size and several related issues Beilstein Journal of Nanotechnology 7: 418–431, Beilstein Institut [DOI] [URL]

Bâldea, I. Tuning the conformation of floppy molecules by charge transfer RSC Adv. 6: 111903–111907, Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. Important impact of the experimental platform on the efficient control of electronic and vibrational properties of molecular junctions International Journal of Nanotechnology 13: 685, Inderscience Publishers [DOI] [URL]

Bâldea, I. Fractional molecular charge studied via molecular vibrational properties. Specific aspects in Jahn–Teller active molecular species RSC Adv. 6: 93715–93721, Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. Vibrational properties of fractionally charged molecules and their relevance for molecular electronics and electrochemistry Chemical Physics , Elsevier BV [DOI] [URL]

Bettinger, H. F.; Tönshoff, C.; Doerr, M. & Sanchez-Garcia, E. Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study Journal of Chemical Theory and Computation 12: 305–312, American Chemical Society (ACS) [DOI] [URL]

Biedermann, B.; Billoni, M.; Denner, A.; Dittmaier, S.; Hofer, L.; Jäger, B. & Salfelder, L. Next-to-leading-order electroweak corrections to pp → W+W− → 4 leptons at the LHC J. High Energ. Phys. 2016:, Springer Nature [DOI] [URL]

Biedermann, B.; Denner, A.; Dittmaier, S.; Hofer, L. & Jäger, B. Electroweak Corrections topp→μ+μ−e+e−+Xat the LHC: A Higgs Boson Background Study Physical Review Letters 116:, American Physical Society (APS) [DOI] [URL]

Bleith, T. Reaktionsmechanismen der enantioselektiven, eisenkatalysierten Hydrosilylierung von Ketonen und der enantioselektiven, zinkkatalysierten Alkylierung von Oxindolen

Bleith, T. & Gade, L. H. Mechanism of the Iron(II)-Catalyzed Hydrosilylation of Ketones: Activation of Iron Carboxylate Precatalysts and Reaction Pathways of the Active Catalyst Journal of the American Chemical Society 138: 4972–4983, American Chemical Society (ACS) [DOI] [URL]

Burchard, J.; Schubert, T. & Becker, B. Distributed Parallel SAT Solving 2016 IEEE International Conference on Cluster Computing, [DOI]

Cai, X.; Wörner, M.; Marschall, H. & Deutschmann, O. Numerical study on the wettability dependent interaction of a rising bubble with a periodic open cellular structure Catalysis Today 273: 151–160, Elsevier BV [DOI] [URL]

Comba, P.; Eisenschmidt, A.; Kipper, N. & Schießl, J. Glycosidase- and β-lactamase-like activity of dinuclear copper(II) patellamide complexes Journal of Inorganic Biochemistry 159: 70–75, Elsevier BV [DOI] [URL]

Damjanović, M.; Morita, T.; Horii, Y.; Katoh, K.; Yamashita, M. & Enders, M. How Ions Arrange in Solution: Detailed Insight from NMR Spectroscopy of Paramagnetic Ion Pairs ChemPhysChem 17: 3423–3429, Wiley-Blackwell [DOI] [URL]

Danilov, D.; Hahn, H.; Gleiter, H. & Wenzel, W. Mechanisms of Nanoglass Ultrastability ACS Nano 10: 3241–3247, American Chemical Society (ACS) [DOI] [URL]

De Sio, A.; Troiani, F.; Maiuri, M.; Réhault, J.; Sommer, E.; Lim, J.; Huelga, S. F.; Plenio, M. B.; Rozzi, C. A.; Cerullo, G. & et al. Tracking the coherent generation of polaron pairs in conjugated polymers Nature Communications 7: 13742, Springer Nature [DOI] [URL]

Dunst, T. Stochastic Control of Magnetization Dynamics [DOI] [URL]

Dunst, T. & Prohl, A. The Forward-Backward Stochastic Heat Equation: Numerical Analysis and Simulation SIAM Journal on Scientific Computing 38: A2725–A2755, Society for Industrial & Applied Mathematics (SIAM) [DOI] [URL]

Dynowski, J. F.; Nebelsick, J. H.; Klein, A. & Roth-Nebelsick, A. Computational Fluid Dynamics Analysis of the Fossil Crinoid Encrinus liliiformis (Echinodermata: Crinoidea) PLoS ONE In: Humphries, S. (ed.) 11: e0156408, Public Library of Science (PLoS) [DOI] [URL]

Eberle, B.; Damjanović, M.; Enders, M.; Leingang, S.; Pfisterer, J.; Krämer, C.; Hübner, O.; Kaifer, E. & Himmel, H.-J. Radical Monocationic Guanidino-Functionalized Aromatic Compounds (GFAs) as Bridging Ligands in Dinuclear Metal Acetate Complexes: Synthesis, Electronic Structure, and Magnetic Coupling Inorg. Chem. 55: 1683–1696, American Chemical Society (ACS) [DOI] [URL]

Eckhardt, K.; Zeller, K.-P.; Siehl, H.-U.; Berger, S. & Sicker, D. Ein Wirkstoff gegen Malaria aus der Natur: Artemisinin Chemie in unserer Zeit 50: 326–335, Wiley-Blackwell [DOI] [URL]

Feld, L. P.; Ruf, M.; Scheuering, U.; Schreiber, U. & Voget, J. Repatriation taxes and outbound M&As Journal of Public Economics 139: 13–27, Elsevier BV [DOI] [URL]

Findeisen, M.; Siehl, H.-U. & Berger, S. H- und 13C-NMR-SpektroskopieC-NMR-Spektroskopie Chemie in unserer Zeit , Wiley-Blackwell [DOI] [URL]

Gebhardt, J. & Hansen, N. Calculation of binding affinities for linear alcohols to α-cyclodextrin by twin-system enveloping distribution sampling simulations Fluid Phase Equilibria , Elsevier BV [DOI] [URL]

Gerster, M.; Rizzi, M.; Tschirsich, F.; Silvi, P.; Fazio, R. & Montangero, S. Superfluid density and quasi-long-range order in the one-dimensional disordered Bose–Hubbard model New J. Phys. 18: 015015, IOP Publishing [DOI] [URL]

Gestewitz, M.; Plinkert, P. K. & Praetorius, M. Rechnergestützte Simulation des Verhaltens der Perilymphe im Rahmen der Schallverarbeitung zum besseren Verständnis des passiven Cochleaapparates , German Medical Science GMS Publishing House [DOI] [URL]

Greiner, B.; Lammen, Y.; Reinacher, A.; Krabbe, A. & Wagner, J. Characterization of the mechanical properties of the SOFIA secondary mirror mechanism in a multi-stage approach Ground-based and Airborne Telescopes VI In: Hall, H. J.; Gilmozzi, R. & Marshall, H. K. E. (ed.) , SPIE-Intl Soc Optical Eng [DOI] [URL]

Hahn, W. & Fine, B. V. Stability of Quantum Statistical Ensembles with Respect to Local Measurements [URL]

Hein, S. & Latz, A. Influence of local lithium metal deposition in 3D microstructures on local and global behavior of Lithium-ion batteries Electrochimica Acta 201: 354–365, Elsevier BV [DOI] [URL]

Huck, C.; Vogt, J.; Neuman, T.; Nagao, T.; Hillenbrand, R.; Aizpurua, J.; Pucci, A. & Neubrech, F. Strong coupling between phonon-polaritons and plasmonic nanorods Optics Express 24: 25528, The Optical Society [DOI] [URL]

Kanthasamy, K.; Ring, M.; Nettelroth, D.; Tegenkamp, C.; Butenschön, H.; Pauly, F. & Pfnür, H. Charge Transport through Ferrocene 1,1′-Diamine Single-Molecule Junctions Small , Wiley-Blackwell [DOI] [URL]

Karimi, M. A.; Bahoosh, S. G.; Herz, M.; Hayakawa, R.; Pauly, F. & Scheer, E. Shot Noise of 1,4-Benzenedithiol Single-Molecule Junctions Nano Lett. 16: 1803–1807, American Chemical Society (ACS) [DOI] [URL]

Kenzler, S.; Schrenk, C. & Schnepf, A. A Highly Symmetric Nanoscale Gold Cluster Confirms the General Concept of Metalloid Clusters Angewandte Chemie International Edition 56: 393–396, Wiley-Blackwell [DOI] [URL]

Kenzler, S.; Schrenk, C. & Schnepf, A. Bestätigung des allgemeinen Konzeptes metalloider Cluster durch einen hochsymmetrischen nanoskaligen Goldcluster Angewandte Chemie 129: 402–406, Wiley-Blackwell [DOI] [URL]

Klaproth, A.; Najdanova, M.; Minceva, M.; Sicker, D.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Chlorophyll Chemie in unserer Zeit 50: 260–274, Wiley-Blackwell [DOI] [URL]

Kranz, J. J. & Elstner, M. Simulation of Singlet Exciton Diffusion in Bulk Organic Materials Journal of Chemical Theory and Computation 12: 4209–4221, American Chemical Society (ACS) [DOI] [URL]

Krasowska, M. & Bettinger, H. F. Ring Enlargement of Three-Membered Boron Heterocycles upon Reaction with Organic π Systems: Implications for the Trapping of Borylenes Chemistry - A European Journal 22: 10661–10670, Wiley-Blackwell [DOI] [URL]

Krasowska, M.; Edelmann, M. & Bettinger, H. F. Electronically Excited States of Borylenes The Journal of Physical Chemistry A 120: 6332–6341, American Chemical Society (ACS) [DOI] [URL]

Kratzke, J.; Rengier, F.; Weis, C.; Beller, C. J. & Heuveline, V. In vitro flow assessment: from PC-MRI to computational fluid dynamics including fluid-structure interaction Medical Imaging 2016: Physics of Medical Imaging In: Kontos, D.; Flohr, T. G. & Lo, J. Y. E. (ed.) , SPIE-Intl Soc Optical Eng [DOI] [URL]

Kysliak, O.; Schrenk, C. & Schnepf, A. Der größte metalloide Cluster der 14. Gruppe, Ge18[Si(SiMe3)3]6: eine Zwischenstufe auf dem Weg zu elementarem Germanium Angew. Chem. 128: 3270–3274, Wiley-Blackwell [DOI] [URL]

Lambertsen, M. & Vogelsang, W. Drell-Yan lepton angular distributions in perturbative QCD Physical Review D 93:, American Physical Society (APS) [DOI] [URL]

Lambertsen, M. & Vogelsang, W. Drell-Yan lepton angular distributions in perturbative QCD [URL]

Lanyon, B. P.; Maier, C.; Holzäpfel, M.; Baumgratz, T.; Hempel, C.; Jurcevic, P.; Dhand, I.; Buyskikh, A. S.; Daley, A. J.; Cramer, M.; Plenio, M. B.; Blatt, R. & Roos, C. F. Efficient tomography of a quantum many-body system [URL]

Lehwald, P.; Fuchs, O.; Nafie, L. A.; Müller, M. & Lüdeke, S. Substrate-Determined Diastereoselectivity in an Enzymatic Carboligation ChemBioChem 17: 1207–1210, Wiley-Blackwell [DOI] [URL]

Müller, T.; Habisreuther, P.; Zarzalis, N.; Sänger, A.; Jakobs, T. & Kolb, T. Investigation on Jet Breakup of High-Viscous Fuels for Entrained Flow Gasification Volume 3: Coal, Biomass and Alternative Fuels; Cycle Innovations; Electric Power; Industrial and Cogeneration; Organic Rankine Cycle Power Systems , ASME International [DOI] [URL]

Müller, T.; Sänger, A.; Habisreuther, P.; Jakobs, T.; Trimis, D.; Kolb, T. & Zarzalis, N. Simulation of the primary breakup of a high-viscosity liquid jet by a coaxial annular gas flow International Journal of Multiphase Flow 87: 212–228, Elsevier BV [DOI] [URL]

Nakata, K.; Siehl, H.-U.; Maas, G. & Fujio, M. Computational study of substituent effects on the gas-phase stabilities of N-phenylguanidinium ions Journal of Physical Organic Chemistry 29: 741–749, Wiley-Blackwell [DOI] [URL]

Posth, C.; Renaud, G.; Mittnik, A.; Drucker, D.; Rougier, H.; Cupillard, C.; Valentin, F.; Thevenet, C.; Furtwängler, A.; Wißing, C. & et al. Pleistocene Mitochondrial Genomes Suggest a Single Major Dispersal of Non-Africans and a Late Glacial Population Turnover in Europe Current Biology , Elsevier BV [DOI] [URL]

Puidokait, M.; Graefe, J.; Sehl, A.; Steinke, K.; Siehl, H.-U.; Zeller, K.-P.; Sicker, D. & Berger, S. γ-Conicein und Coniin aus Geflecktem Schierling Chemie in unserer Zeit 50: 382–391, Wiley-Blackwell [DOI] [URL]

Rettenmeier, C. A.; Wadepohl, H. & Gade, L. H. Electronic structure and reactivity of nickel( i ) pincer complexes: their aerobic transformation to peroxo species and site selective C–H oxygenation Chem. Sci. , Royal Society of Chemistry (RSC) [DOI] [URL]

Reuß, F.; Zeller, K.-P.; Siehl, H.-U.; Berger, S. & Sicker, D. Steviosid aus Süßkraut Chemie in unserer Zeit 50: 198–208, Wiley-Blackwell [DOI] [URL]

Russell, J.; Mascher, M.; Dawson, I. K.; Kyriakidis, S.; Calixto, C.; Freund, F.; Bayer, M.; Milne, I.; Marshall-Griffiths, T.; Heinen, S. & et al. Exome sequencing of geographically diverse barley landraces and wild relatives gives insights into environmental adaptation Nat Genet , Springer Nature [DOI] [URL]

Safieldeen, B. T. Quantum state tomography using purified matrix product states

Sakong, S.; Forster-Tonigold, K. & Groß, A. The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles J. Chem. Phys. 144: 194701, AIP Publishing [DOI] [URL]

Sakong, S. & Groß, A. The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111) ACS Catalysis 5575–5586, American Chemical Society (ACS) [DOI] [URL]

Schubert, I.; Huck, C.; Kröber, P.; Neubrech, F.; Pucci, A.; Toimil-Molares, M. E.; Trautmann, C. & Vogt, J. Porous Gold Nanowires: Plasmonic Response and Surface-Enhanced Infrared Absorption Advanced Optical Materials 4: 1838–1845, Wiley-Blackwell [DOI] [URL]

Selg, C.; Geißler, D.; Sicker, D.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Mit der Eberesche vom Heimatlied zur Frühstücksmagarine Chemie in unserer Zeit 50: 102–113, Wiley-Blackwell [DOI] [URL]

Song, L. & Kästner, J. Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations Phys. Chem. Chem. Phys. 18: 29278–29285, Royal Society of Chemistry (RSC) [DOI] [URL]

Wacker, C. Image Formation in Electron Microscopes at Low Energies [URL]

Weiland, L.; Hulpus, I.; Ponzetto, S. P. & Dietz, L. Understanding the Message of Images with Knowledge Base Traversals Proceedings of the 2016 ACM on International Conference on the Theory of Information Retrieval - ICTIR ’16 , Association for Computing Machinery (ACM) [DOI] [URL]

Weiland, L.; Hulpus, I.; Ponzetto, S. P. & Dietz, L. Using Object Detection, NLP, and Knowledge Bases to Understand the Message of Images Lecture Notes in Computer Science 405–418, Springer Nature [DOI] [URL]

Wilson, L. E.; Hassenrück, C.; Winter, R. F.; White, A. J. P.; Albrecht, T. & Long, N. J. Functionalised Biferrocene Systems towards Molecular Electronics European Journal of Inorganic Chemistry 2017: 496–504, Wiley-Blackwell [DOI] [URL]

Zhao, X.; Li, Q.; Yu, T.; Yang, M.; Fink, K. & Shen, X. Carbon incorporation effects and reaction mechanism of FeOCl cathode materials for chloride ion batteries Scientific Reports 6: 19448, Nature Publishing Group [DOI] [URL]

2015

Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. Universality Far from Equilibrium: From Superfluid Bose Gases to Heavy-Ion Collisions Physical Review Letters 114:, American Physical Society (APS) [DOI] [URL]

Bujan, A. F.; Aertsen, A. & Kumar, A. Role of Input Correlations in Shaping the Variability and Noise Correlations of Evoked Activity in the Neocortex Journal of Neuroscience 35: 8611–8625, Society for Neuroscience [DOI] [URL]

Campanario, F.; Rauch, M. & Sapeta, S. ZZ production at high transverse momenta beyond NLO QCD J. High Energ. Phys. 2015:, Springer Science + Business Media [DOI] [URL]

Damjanović, M.; Horie, Y.; Morita, T.; Horii, Y.; Katoh, K.; Yamashita, M. & Enders, M. α-Substituted Bis(octabutoxyphthalocyaninato)Terbium(III) Double-Decker Complexes: Preparation and Study of Protonation by NMR and DFT Inorg. Chem. , American Chemical Society (ACS) [DOI] [URL]

Damjanović, M.; Morita, T.; Katoh, K.; Yamashita, M. & Enders, M. Ligand π-Radical Interaction with f-Shell Unpaired Electrons in Phthalocyaninato-Lanthanoid Single-Molecule Magnets: A Solution NMR Spectroscopic and DFT Study Chem. Eur. J. 21: 14421–14432, Wiley-Blackwell [DOI] [URL]

Drosky, P.; Siehl, H.-U.; Zeller, K.-P.; Sieler, J.; Berger, S. & Sicker, D. Scharf, schärfer, Capsaicin! Chemie in unserer Zeit 49: 114–122, Wiley-Blackwell [DOI] [URL]

Edel, K.; Brough, S. A.; Lamm, A. N.; Liu, S.-Y. & Bettinger, H. F. 1,2-Azaborine: The Boron-Nitrogen Derivative of ortho -Benzyne Angew. Chem. Int. Ed. 54: 7819–7822, Wiley-Blackwell [DOI] [URL]

Edel, K.; Fink, R. F. & Bettinger, H. F. Isomerization and fragmentation pathways of 1,2-azaborine Journal of Computational Chemistry 37: 110–116, Wiley-Blackwell [DOI] [URL]

Evers, M.; Müller, C. A. & Nowak, U. Spin-wave localization in disordered magnets Phys. Rev. B 92:, American Physical Society (APS) [DOI] [URL]

Forster-Tonigold, K. & Groß, A. A systematic DFT study of substrate reconstruction effects due to thiolate and selenolate adsorption Surface Science 640: 18–24, Elsevier BV [DOI] [URL]

Friederich, P.; Meded, V.; Symalla, F.; Elstner, M. & Wenzel, W. QM/QM Approach to Model Energy Disorder in Amorphous Organic Semiconductors Journal of Chemical Theory and Computation 150122131501005, American Chemical Society (ACS) [DOI] [URL]

Gao, Y. Y.; Siehl, H.-U.; Petzold, H.; Sicker, D.; Zeller, K.-P. & Berger, S. Über Rosmarin und Rosmarinsäure Chemie in unserer Zeit 49: 302–311, Wiley-Blackwell [DOI] [URL]

Gu, Z.-G.; Heinke, L.; Wöll, C.; Neumann, T.; Wenzel, W.; Li, Q.; Fink, K.; Gordan, O. D. & Zahn, D. R. T. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type Applied Physics Letters 107: 183301, AIP Publishing [DOI] [URL]

Hahn, L. Synthese neuartiger Tetraazaperopyrene und deren Anwendung als Halbleiter in der organischen Elektronik und als Fluoreszenzmarker in biologischen Systemen

Hahn, L.; Maaß, F.; Bleith, T.; Zschieschang, U.; Wadepohl, H.; Klauk, H.; Tegeder, P. & Gade, L. H. Core Halogenation as a Construction Principle in Tuning the Material Properties of Tetraazaperopyrenes Chem. Eur. J. 21: 17691–17700, Wiley-Blackwell [DOI] [URL]

Heck, A.; Kranz, J. J.; Kubař, T. & Elstner, M. Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors Journal of Chemical Theory and Computation 11: 5068–5082, American Chemical Society (ACS) [DOI] [URL]

Heß, G.; Haiss, P.; Wistuba, D.; Siehl, H.-U.; Berger, S.; Sicker, D. & Zeller, K.-P. Vom Granatapfelbaum zum Cyclooctatetraen Chemie in unserer Zeit n/a–n/a, Wiley-Blackwell [DOI] [URL]

Holzäpfel, M.; Baumgratz, T.; Cramer, M. & Plenio, M. B. Scalable reconstruction of unitary processes and Hamiltonians Phys. Rev. A 91:, American Physical Society (APS) [DOI] [URL]

Huck, C.; Toma, A.; Neubrech, F.; Chirumamilla, M.; Vogt, J.; De Angelis, F. & Pucci, A. Gold Nanoantennas on a Pedestal for Plasmonic Enhancement in the Infrared ACS Photonics 2: 497–505, American Chemical Society (ACS) [DOI] [URL]

Huck, C.; Vogt, J.; Sendner, M.; Hengstler, D.; Neubrech, F. & Pucci, A. Plasmonic Enhancement of Infrared Vibrational Signals: Nanoslits versus Nanorods ACS Photonics 2: 1489–1497, American Chemical Society (ACS) [DOI] [URL]

Husch, T. & Korth, M. Charting the known chemical space for non-aqueous Lithium-air battery electrolyte solvents

Jeevanesan, B.; Chandra, P.; Coleman, P. & Orth, P. P. Emergent Power-Law Phase in the 2D Heisenberg Windmill Antiferromagnet: A Computational Experiment Physical Review Letters 115:, American Physical Society (APS) [DOI] [URL]

Krebs, K. M.; Wiederkehr, J.; Schneider, J.; Schubert, H.; Eichele, K. & Wesemann, L. η 3 -Allyl Coordination at Tin(II)-Reactivity towards Alkynes and Benzonitrile Angew. Chem. Int. Ed. 54: 5502–5506, Wiley-Blackwell [DOI] [URL]

Kredel, H.; Kruse, H. G. & Richling, S. A Hierarchical Model for the Analysis of Efficiency and Speed-Up of Multi-core Cluster-Computers 2015 10th International Conference on P2P, Parallel, Grid, Cloud and Internet Computing (3PGCIC) , Institute of Electrical & Electronics Engineers (IEEE) [DOI] [URL]

Lange, A.; Günther, M.; Büttner, F. M.; Zimmermann, M. O.; Heidrich, J.; Hennig, S.; Zahn, S.; Schall, C.; Sievers-Engler, A.; Ansideri, F. & et al. Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond Journal of the American Chemical Society 137: 14640–14652, American Chemical Society (ACS) [DOI] [URL]

Leszczensky, L. & Pink, S. Ethnic segregation of friendship networks in school: Testing a rational-choice argument of differences in ethnic homophily between classroom- and grade-level networks Social Networks 42: 18–26, Elsevier BV [DOI] [URL]

Liu, L. & Heermann, D. W. The interaction of DNA with multi-Cys 2 His 2 zinc finger proteins J. Phys.: Condens. Matter 27: 064107, IOP Publishing [DOI] [URL]

Liu, L.; Schubert, D.; Chu, M. & Heermann, D. W. Phase transition and winding properties of a flexible polymer adsorbed to a rigid perioidic copolymer Phys. Rev. E 91:, American Physical Society (APS) [DOI] [URL]

Mengiste, S. A.; Aertsen, A. & Kumar, A. Effect of edge pruning on structural controllability and observability of complex networks Scientific Reports 5: 18145, Nature Publishing Group [DOI] [URL]

Müller, A. L.; Bleith, T.; Roth, T.; Wadepohl, H. & Gade, L. H. Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity Organometallics 34: 2326–2342, American Chemical Society (ACS) [DOI] [URL]

Müller, S.; Nierste, U. & Schacht, S. Topological amplitudes in D decays to two pseudoscalars: A global analysis with linear S U ( 3 ) F breaking Phys. Rev. D 92:, American Physical Society (APS) [DOI] [URL]

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Pfaff, U.; Hildebrandt, A.; Korb, M.; Oßwald, S.; Linseis, M.; Schreiter, K.; Spange, S.; Winter, R. F. & Lang, H. Electronically Strongly Coupled Divinylheterocyclic-Bridged Diruthenium Complexes Chem. Eur. J. 22: 783–801, Wiley-Blackwell [DOI] [URL]

Pfeil, J. Simulation des Einflusses des Intermediärfilaments auf zelluläre Kraftausübung

Rauhut, G. Anharmonic Franck–Condon Factors for the X̃ 2 B 1 ← X̃ 1 A 1 Photoionization of Ketene The Journal of Physical Chemistry A 119: 10264–10271, American Chemical Society (ACS) [DOI] [URL]

Rudo, A.; Siehl, H.-U.; Zeller, K.-P.; Berger, S. & Sicker, D. Diosgenin aus Yams als Hormonvorstufe Chemie in unserer Zeit n/a–n/a, Wiley-Blackwell [DOI] [URL]

Sakong, S.; Naderian, M.; Mathew, K.; Hennig, R. G. & Groß, A. Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method J. Chem. Phys. 142: 234107, AIP Publishing [DOI] [URL]

Sindlinger, C. P.; Weiß, S.; Schubert, H. & Wesemann, L. Nickel-Triad Complexes of a Side-on Coordinating Distannene Angew. Chem. Int. Ed. 54: 4087–4091, Wiley-Blackwell [DOI] [URL]

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Thom, M.; Rapp, M. & Palm, G. Efficient Dictionary Learning with Sparseness-Enforcing Projections International Journal of Computer Vision , Springer Science + Business Media [DOI] [URL]

Troost, C. & Berger, T. Dealing with Uncertainty in Agent-Based Simulation: Farm-Level Modeling of Adaptation to Climate Change in Southwest Germany American Journal of Agricultural Economics 97: 833–854, Oxford University Press (OUP) [DOI] [URL]

Troost, C.; Walter, T. & Berger, T. Climate, energy and environmental policies in agriculture: Simulating likely farmer responses in Southwest Germany Land Use Policy 46: 50–64, Elsevier BV [DOI] [URL]

Vogt, J.; Huck, C.; Neubrech, F.; Toma, A.; Gerbert, D. & Pucci, A. Impact of the plasmonic near- and far-field resonance-energy shift on the enhancement of infrared vibrational signals Phys. Chem. Chem. Phys. , Royal Society of Chemistry (RSC) [DOI] [URL]

Weiland, L.; Dietz, L. & Ponzetto, S. P. Image with a Message: Towards Detecting Non-Literal Image Usages by Visual Linking Proceedings of the Fourth Workshop on Vision and Language , Association for Computational Linguistics (ACL) [DOI] [URL]

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Yilmazer, N. D.; Heitel, P.; Schwabe, T. & Korth, M. Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data J. Theor. Comput. Chem. 14: 1540001, World Scientific Pub Co Pte Lt [DOI] [URL]

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2014

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Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. Turbulent thermalization process in heavy-ion collisions at ultrarelativistic energies Phys. Rev. D 89:, American Physical Society (APS) [DOI] [URL]

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Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. Basin of attraction for turbulent thermalization and the range of validity of classical-statistical simulations J. High Energ. Phys. 2014:, Springer Science + Business Media [DOI] [URL]

Bettinger, H. F. & Müller, M. Pathways for the cyclotetramerization of dibenz[c,e][1,2]azaborine, a BN-phenanthryne J. Phys. Org. Chem. 28: 97–103, Wiley-Blackwell [DOI] [URL]

Drążkowska, J. & Dullemond, C. P. Can dust coagulation trigger streaming instability? A&A 572: A78, EDP Sciences [DOI] [URL]

Drążkowska, J.; Windmark, F. & Dullemond, C. P. Modeling dust growth in protoplanetary disks: The breakthrough case A&A 567: A38, EDP Sciences [DOI] [URL]

Drosky, P.; Sander, M.; Nakata, K.; Siehl, H.-U.; Zeller, K.-P.; Berger, S. & Sicker, D. Die optischen Aufheller Fraxin und Aesculin Chemie in unserer Zeit 48: 450–459, Wiley-Blackwell [DOI] [URL]

Duarte, R. C. F. & Morrison, A. Dynamic stability of sequential stimulus representations in adapting neuronal networks Frontiers in Computational Neuroscience 8:, Frontiers Media SA [DOI] [URL]

Hahn, G.; Bujan, A. F.; Frégnac, Y.; Aertsen, A. & Kumar, A. Communication through Resonance in Spiking Neuronal Networks PLoS Comput Biol In: Brunel, N. (ed.) 10: e1003811, Public Library of Science (PLoS) [DOI] [URL]

Huck, C.; Neubrech, F.; Vogt, J.; Toma, A.; Gerbert, D.; Katzmann, J.; Härtling, T. & Pucci, A. Surface-Enhanced Infrared Spectroscopy Using Nanometer-Sized Gaps ACS Nano 8: 4908–4914, American Chemical Society (ACS) [DOI] [URL]

Jain, A.; Jochum, M. & Peter, C. Molecular Dynamics Simulations of Peptides at the Air–Water Interface: Influencing Factors on Peptide-Templated Mineralization Langmuir 30: 15486–15495, American Chemical Society (ACS) [DOI] [URL]

Miteva, T.; Chiang, Y.-C.; Kolorenč, P.; Kuleff, A. I.; Cederbaum, L. S. & Gokhberg, K. The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes The Journal of Chemical Physics 141: 164303, AIP Publishing [DOI] [URL]

Miteva, T.; Chiang, Y.-C.; Kolorenč, P.; Kuleff, A. I.; Gokhberg, K. & Cederbaum, L. S. Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer The Journal of Chemical Physics 141: 064307, AIP Publishing [DOI] [URL]

Miteva, T.; Klaiman, S.; Gromov, E. V. & Gokhberg, K. Ionization satellites of the ArHe dimer The Journal of Chemical Physics 140: 204320, AIP Publishing [DOI] [URL]

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Prasse, A.; Siehl, H.-U.; Zeller, K.-P.; Berger, S. & Sicker, D. Wie unsere Nase die enantiomeren Linaloole unterscheidet Chemie in unserer Zeit 48: 342–353, Wiley-Blackwell [DOI] [URL]

Seupel, R.; Roth, A.; Steinke, K.; Sicker, D.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Friedelin aus Kork Chemie in unserer Zeit 49: 60–72, Wiley-Blackwell [DOI] [URL]

Spiller, S.; Mettke, P.; Siehl, H.-U.; Zeller, K.-P.; Sicker, D. & Berger, S. Thymochinon - das Gelbe vom Öl Chemie in unserer Zeit 48: 114–122, Wiley-Blackwell [DOI] [URL]

Victora, A.; Moller, H. M. & Exner, T. E. Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes Nucleic Acids Research 42: e173–e173, Oxford University Press (OUP) [DOI] [URL]

Winkler, M.; Steinke, K.; Oehme, R.; Berger, S.; Sicker, D.; Siehl, H.-U. & Zeller, K.-P. Raffinose + Raffinase = Raffinade: Raffiniert! Chemie in unserer Zeit 48: 190–199, Wiley-Blackwell [DOI] [URL]

2013

Dračínský, M.; Möller, H. M. & Exner, T. E. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions Journal of Chemical Theory and Computation 9: 3806–3815, American Chemical Society (ACS) [DOI] [URL]

Frank, A.; Berkefeld, A.; Drexler, M.; Möller, H. M. & Exner, T. E. Small changes-Huge influences: NMR chemical shifts of Ni(II) complexes with polar substrates International Journal of Quantum Chemistry 113: 1787–1793, Wiley-Blackwell [DOI] [URL]

Kottmann, J.; Wassiljew, O.; Drandarov, K.; Kantlehner, W. & Siehl, H.-U. Quantum chemical calculation of amino-substituted but-2-yne dications: Distonic and gitonic character? J. Phys. Org. Chem. 27: 367–372, Wiley-Blackwell [DOI] [URL]

Leutzsch, M.; Roth, A.; Steinke, K.; Sicker, D.; Siehl, H.-U.; Schmid, M.; Zeller, K.-P. & Berger, S. Eine Boswelliasäure aus Weihrauch Chemie in unserer Zeit 47: 344–354, Wiley-Blackwell [DOI] [URL]

Meier-Kolthoff, J. P.; Auch, A. F.; Klenk, H.-P. & Göker, M. Genome sequence-based species delimitation with confidence intervals and improved distance functions BMC Bioinformatics 14: 60, Springer Science + Business Media [DOI] [URL]

Meier-Kolthoff, J. P.; Auch, A. F.; Klenk, H.-P. & Göker, M. Highly parallelized inference of large genome-based phylogenies Concurrency Computat.: Pract. Exper. 26: 1715–1729, Wiley-Blackwell [DOI] [URL]

Rudo, A.; Siehl, H.-U.; Zeller, K.-P.; Berger, S. & Sicker, D. Cantharidin Chemie in unserer Zeit 47: 310–316, Wiley-Blackwell [DOI] [URL]

Schulze, F.; Titus, J.; Mettke, P.; Berger, S.; Siehl, H.-U.; Zeller, K.-P. & Sicker, D. Karminsäure Chemie in unserer Zeit 47: 222–228, Wiley-Blackwell [DOI] [URL]

Steinke, K.; Jose, E.; Sicker, D.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Sinensetin Chemie in unserer Zeit 47: 158–163, Wiley-Blackwell [DOI] [URL]

Steinke, K.; Jose, E.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Campher Chemie in unserer Zeit 47: 102–107, Wiley-Blackwell [DOI] [URL]

Steinke, K.; Jose, E.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. Kokain Chemie in unserer Zeit 47: 56–60, Wiley-Blackwell [DOI] [URL]

Yilmazer, N. D. & Korth, M. Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions The Journal of Physical Chemistry B 117: 8075–8084, American Chemical Society (ACS) [DOI] [URL]