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bwHPC-Publikationen

Hinweis: Bitte benachrichtigen Sie uns per E-Mail via publicationsRec0∂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:

2018

Anger, F. R.; Cordero, F. F.; Ita, H. & Sotnikov, V. (2018) NLO QCD predictions for Wbb‾ production in association with up to three light jets at the LHC Physical Review D 97 036018 , American Physical Society (APS) [DOI]

Bâldea, I. (2018) Specific issues related to the law of corresponding states for the charge transport in molecular junctions based on graphene electrodes Applied Surface Science , Elsevier BV [DOI] [URL]

Burger, C.; Maindl, T. I. & Schäfer, C. M. (2018) Transfer, loss and physical processing of water in hit-and-run collisions of planetary embryos Celestial Mechanics and Dynamical Astronomy 130 2 , Springer Netherlands [DOI] [URL]

El-Gabbas, A. & Dormann, C. F. (2018) Wrong, but useful: regional species distribution models may not be improved by range-wide data under biased sampling Ecology and Evolution , Wiley-Blackwell [DOI] [URL]

de Forges de Parny, L. & Rousseau, V. G. (2018) Phase diagrams of antiferromagnetic spin-1 bosons on a square optical lattice with the quadratic Zeeman effect Physical Review A 97 , American Physical Society (APS) [DOI] [URL]

Gallinaro, J. V. & Rotter, S. (2018) Associative properties of structural plasticity based on firing rate homeostasis in recurrent neuronal networks Scientific Reports 8 , Springer Nature [DOI]

Gebhardt, J.; Kleist, C.; Jakobtorweihen, S. & Hansen, N. (2018) Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution The Journal of Physical Chemistry B 122 1608-1626 , American Chemical Society (ACS) [DOI] [URL]

Gieseke, S.; Kirchgaeßer, P. & Plätzer, S. (2018) Baryon production from cluster hadronisation The European Physical Journal C 78 , Springer Nature [DOI]

Grandl, M.; Sun, Y. & Pammer, F. (2018) Electronic and structural properties of N → B-ladder boranes with high electron affinity Organic Chemistry Frontiers 5 336-352 , Royal Society of Chemistry (RSC) [DOI] [URL]

Grenz, D. C.; Schmidt, M.; Kratzert, D. & Esser, B. (2018) Dibenzo[a,e]pentalenes with Low-Lying LUMO Energy Levels as Potential n-Type Materials The Journal of Organic Chemistry 83 656-663 , American Chemical Society (ACS) [DOI] [URL]

Grimm, J. & Dolgushev, M. (2018) Dynamics of networks in a viscoelastic and active environment Soft Matter 14 1171-1180 , Royal Society of Chemistry (RSC) [DOI]

Härtel, A.; Richard, D. & Speck, T. (2018) Three-body correlations and conditional forces in suspensions of active hard disks Physical Review E 97 , American Physical Society (APS) [DOI]

Holub, D.; Ma, H.; Krauß, N.; Lamparter, T.; Elstner, M. & Gillet, N. (2018) Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase Chemical Science 9 1259-1272 , Royal Society of Chemistry (RSC) [DOI] [URL]

Hoyer, D.; Rauch., T.; Werner, K. & Kruk, J. W. (2018) Search for trans-iron elements in hot, helium-rich white dwarfs with the HST Cosmic Origins Spectrograph eprint arXiv:1801.02414 [URL]

Jäger, J.; Schraff, S. & Pammer, F. (2018) Synthesis, Properties, and Solar Cell Performance of Poly(4-(p -alkoxystyryl)thiazole)s Macromolecular Chemistry and Physics 1700496 , Wiley-Blackwell [DOI] [URL]

Jäger, P.; Brendle, K.; Schneider, E.; Kohaut, S.; Armbruster, M. K.; Fink, K.; Weis, P. & Kappes, M. M. (2018) Photodissociation of Free Metalloporphyrin Dimer Multianions The Journal of Physical Chemistry A , American Chemical Society (ACS) [DOI] [URL]

Kohn, L.; Tschirsich, F.; Keck, M.; Plenio, M. B.; Tamascelli, D. & Montangero, S. (2018) Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states Physical Review E 97 , American Physical Society (APS) [DOI] [URL]

Krebs, K. M.; Freitag, S.; Maudrich, J.-J.; Schubert, H.; Sirsch, P. & Wesemann, L. (2018) Coordination chemistry of stannylene-based Lewis pairs – insertion into M–Cl and M–C bonds. From base stabilized stannylenes to bidentate ligands Dalton Transactions 47 83-95 , Royal Society of Chemistry (RSC) [DOI] [URL]

Kretschmer, D.; Leszczensky, L. & Pink, S. (2018) Selection and influence processes in academic achievement—More pronounced for girls? Social Networks 52 251-260 , Elsevier BV [DOI] [URL]

Lehrer, R. & Schumacher, G. (2018) Governator vs. Hunter and Aggregator: A simulation of party competition with vote-seeking and office-seeking rules PloS one 13 e0191649 , Public Library of Science [DOI]

Leszczensky, L. (2018) Young immigrants' host country identification and their friendships with natives: Does relative group size matter? Social Science Research 70 163-175 , Elsevier BV [DOI] [URL]

Maskey, R.; Schädler, M.; Legler, C. & Greb, L. (2018) Bis(perchlorocatecholato)silane-A Neutral Silicon Lewis Super Acid Angewandte Chemie International Edition 57 1717-1720 , Wiley-Blackwell [DOI] [URL]

Morita, T.; Damjanović, M.; Katoh, K.; Kitagawa, Y.; Yasuda, N.; Lan, Y.; Wernsdorfer, W.; Breedlove, B. K.; Enders, M. & Yamashita, M. (2018) Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the Geometric Spin Arrangement Journal of the American Chemical Society , American Chemical Society (ACS) [DOI] [URL]

Ott, J. C.; Blasius, C. K.; Wadepohl, H. & Gade, L. H. (2018) Synthesis, Characterization, and Reactivity of a High-Spin Iron(II) Hydrido Complex Supported by a PNP Pincer Ligand and Its Application as a Homogenous Catalyst for the Hydrogenation of Alkenes Inorganic Chemistry 57 3183-3191 , American Chemical Society (ACS) [DOI] [URL]

Piatkowski, M.; Müthing, S. & Bastian, P. (2018) A stable and high-order accurate discontinuous Galerkin based splitting method for the incompressible Navier--Stokes equations Journal of Computational Physics 356 220-239 , Elsevier [DOI]

Plessow, P. N. (2018) Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans Journal of Chemical Theory and Computation 14 981-990 , American Chemical Society (ACS) [DOI] [URL]

Radecke, S.; Schwarz, K. & Radecke, F. (2018) Genome-wide Mapping of Off-Target Events in Single-Stranded Oligodeoxynucleotide-Mediated Gene Repair Experiments Molecular Therapy 26 115-131 , Elsevier BV [DOI] [URL]

Reinartz, I.; Sinner, C.; Nettels, D.; Stucki-Buchli, B.; Stockmar, F.; Panek, P. T.; Jacob, C. R.; Nienhaus, G. U.; Schuler, B. & Schug, A. (2018) Simulation of FRET dyes allows quantitative comparison against experimental data The Journal of Chemical Physics 148 123321 , AIP Publishing [DOI] [URL]

Scheurer, M.; Rodenkirch, P.; Siggel, M.; Bernardi, R. C.; Schulten, K.; Tajkhorshid, E. & Rudack, T. (2018) PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations Biophysical journal 114 577-583 , Elsevier [DOI]

Schulz-Fincke, J.; Hau, M.; Barth, J.; Robaa, D.; Willmann, D.; Kürner, A.; Haas, J.; Greve, G.; Haydn, T.; Fulda, S.; Lübbert, M.; Lüdeke, S.; Berg, T.; Sippl, W.; Schüle, R. & Jung, M. (2018) Structure-activity studies on N -Substituted tranylcypromine derivatives lead to selective inhibitors of lysine specific demethylase 1 (LSD1) and potent inducers of leukemic cell differentiation European Journal of Medicinal Chemistry 144 52-67 , Elsevier BV [DOI] [URL]

Schwarz, H.; Bertsch, V. & Fichtner, W. (2018) Two-stage stochastic, large-scale optimization of a decentralized energy system : a case study focusing on solar PV, heat pumps and storage in a residential quarter Operations Research-Spektrum 40 265-310 [DOI]

Schwarz, H.; Schermeyer, H.; Bertsch, V. & Fichtner, W. (2018) Self-consumption through power-to-heat and storage for enhanced PV integration in decentralised energy systems Solar Energy, Elsevier 150–161 , Elsevier [DOI] [URL]

Smith, C. E.; Xie, Z.; Bâldea, I. & Frisbie, C. D. (2018) Work function and temperature dependence of electron tunneling through an N-type perylene diimide molecular junction with isocyanide surface linkers Nanoscale 10 964-975 , Royal Society of Chemistry (RSC) [DOI] [URL]

Sormani, M. C.; Treß, R. G.; Ridley, M.; Glover, S. C. O.; Klessen, R. S.; Binney, J.; Magorrian, J. & Smith, R. (2018) A theoretical explanation for the Central Molecular Zone asymmetry Monthly Notices of the Royal Astronomical Society 475 2383-2402 [DOI]

Uhlig, F.; Zeman, J.; Smiatek, J. & Holm, C. (2018) First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids Journal of Chemical Theory and Computation , American Chemical Society (ACS) [DOI]

Vogel, P.; Knippertz, P.; Fink, A. H.; Schlueter, A. & Gneiting, T. (2018) Skill of Global Raw and Postprocessed Ensemble Predictions of Rainfall over Northern Tropical Africa Weather and Forecasting 33 369-388 , American Meteorological Society [DOI] [URL]

Waibel, C.; Stierle, R. & Gross, J. (2018) Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field Fluid Phase Equilibria 456 124-130 , Elsevier BV [DOI] [URL]

Weidler, D. & Gross, J. (2018) Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential Fluid Phase Equilibria , Elsevier BV [DOI] [URL]

2017

Abdi, M.; Hwang, M.-J.; Aghtar, M. & Plenio, M. B. (2017) Spin-Mechanical Scheme with Color Centers in Hexagonal Boron Nitride Membranes Physical Review Letters 119 , American Physical Society (APS) [DOI] [URL]

Abreu, S.; Cordero, F. F.; Ita, H.; Jaquier, M. & Page, B. (2017) Subleading poles in the numerical unitarity method at two loops Physical Review D 95 , American Physical Society (APS) [DOI] [URL]

Abreu, S.; Cordero, F. F.; Ita, H.; Jaquier, M.; Page, B. & Zeng, M. (2017) Two-Loop Four-Gluon Amplitudes from Numerical Unitarity Physical Review Letters 119 , American Physical Society (APS) [DOI] [URL]

Akhremtsev, Y.; Heuer, T.; Sanders, P. & Schlag, S. (2017) Engineering a direct k-way Hypergraph Partitioning Algorithm 2017 Proceedings of the Ninteenth Workshop on Algorithm Engineering and Experiments (ALENEX), , Society for Industrial and Applied Mathematics [DOI] [URL]

Altenkamp, L.; Dittmaier, S. & Rzehak, H. (2017) Renormalization schemes for the Two-Higgs-Doublet Model and applications to h -> WW/ZZ -> 4fermions [DOI]

Álvarez-Barcia, S. & Kästner, J. (2017) Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations The Journal of Physical Chemistry B 121 5347-5354 [DOI] [URL]

Anathpindika, S.; Burkert, A. & Kuiper, R. (2017) 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]

Anjass, M. H.; Kastner, K.; Nägele, F.; Ringenberg, M.; Boas, J. F.; Zhang, J.; Bond, A. M.; Jacob, T. & Streb, C. (2017) Stabilisierung eines niedrigvalenten Eisen(I)-Ions in einem hochvalenten molekularen Vanadium(V)-Oxid-Cluster Angewandte Chemie 129 14944-14947 , Wiley-Blackwell [DOI] [URL]

Anjass, M. H.; Kastner, K.; Nägele, F.; Ringenberg, M.; Boas, J. F.; Zhang, J.; Bond, A. M.; Jacob, T. & Streb, C. (2017) Stabilization of Low-Valent Iron(I) in a High-Valent Vanadium(V) Oxide Cluster Angewandte Chemie International Edition 56 14749-14752 , Wiley-Blackwell [DOI] [URL]

Aponte-Santamaría, C.; Brunken, J. & Gräter, F. (2017) Stress propagation through biological lipid bilayers in silico Journal of the American Chemical Society 139 13588-13591 , ACS Publications [DOI]

Baglio, J. (2017) 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]

Baglio, J.; Dawson, S. & Lewis, I. M. (2017) NLO QCD effective field theory analysis of WmathplusW- production at the LHC including fermionic operators Physical Review D 96 , American Physical Society (APS) [DOI]

Bâldea, I. (2017) A surprising way to control the charge transport in molecular electronics: the subtle impact of the coverage of SAM of floppy molecules adsorbed on electrodes Faraday Discuss. , Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. (2017) Floppy molecules as candidates for achieving optoelectronic molecular devices without skeletal rearrangement or bond breaking Physical Chemistry Chemical Physics 19 30842-30851 , Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. (2017) 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] [URL]

Bâldea, I. (2017) Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevance Physical Chemistry Chemical Physics 19 11759–11770 , Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. (2017) Scaling Properties and Related Issues in the Charge Transport through Molecular Junctions Materials Today: Proceedings 4 [DOI] [URL]

Bâldea, I. (2017) 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]

Belyanchikov, M. A.; Zhukova, E. S.; Tretiak, S.; Zhugayevych, A.; Dressel, M.; Uhlig, F.; Smiatek, J.; Fyta, M. T. V. G. & Gorshunovab B., P. (2017) Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments Physical Chemistry Chemical Physics [DOI] [URL]

Berger, T.; Troost, C.; Wossen, T.; Latynskiy, E.; Tesfaye, K. & Gbegbelegbe, S. (2017) Can smallholder farmers adapt to climate variability, and how effective are policy interventions? Agent-based simulation results for Ethiopia Agricultural Economics 48 693-706 , Wiley-Blackwell [DOI] [URL]

Berges, J.; Boguslavski, K.; Chatrchyan, A. & Jaeckel, J. (2017) Attractive versus repulsive interactions in the Bose-Einstein condensation dynamics of relativistic field theories Physical Review D 96 , American Physical Society (APS) [DOI] [URL]

Berges, J. & Wallisch, B. (2017) Nonthermal fixed points in quantum field theory beyond the weak-coupling limit Physical Review D 95 , American Physical Society (APS) [DOI] [URL]

Bermejo, J. L.; Boekstegers, F.; Silos, R. G.; Marcelain, K.; Benavides, P. B.; Ponce, C. B.; Müller, B.; Ferreccio, C.; Koshiol, J.; Fischer, C. & others (2017) Subtypes of Native American ancestry and leading causes of death: Mapuche ancestry-specific associations with gallbladder cancer risk in Chile PLoS genetics 13 , Public Library of Science [DOI]

Bettinger, H. F.; Einholz, R.; Göttler, A.; Junge, M.; Sättele, M.-S.; Schnepf, A.; Schrenk, C.; Schundelmeier, S. & Speiser, B. (2017) 6,6′,11,11′-Tetra((triisopropylsilyl)ethynyl)-anti-[2.2](1,4)tetracenophane: a covalently coupled tetracene dimer and its structural, electrochemical, and photophysical characterization Organic Chemistry Frontiers 4 853-860 , Royal Society of Chemistry (RSC) [DOI] [URL]

Binder, M.; Schrenk, C.; Block, T.; Pöttgen, R. & Schnepf, A. (2017) [Hyp-Au-Sn_9(Hyp)_3-Au-Sn_9(Hyp)_3-Au-Hyp]^-: the longest intermetalloid chain compound of tin Chemical Communications [DOI] [URL]

Bonath, M.; Hollfelder, C.; Schädle, D.; Maichle-Mössmer, C.; Sirsch, P. & Anwander, R. (2017) C-H Bond Activation and Isoprene Polymerization by Lutetium Alkylaluminate/gallate Complexes Bearing a Peripheral Boryl and a Bulky Hydrotris(pyrazolyl)borate Ligand European Journal of Inorganic Chemistry [DOI] [URL]

Borschensky, C. & Kulesza, A. (2017) Double parton scattering in pair production of J/uppsi mesons at the LHC revisited Physical Review D 95 , American Physical Society (APS) [DOI]

Carauta, M.; Latynskiy, E.; Mössinger, J.; Gil, J.; Libera, A.; Hampf, A.; Monteiro, L.; Siebold, M. & Berger, T. (2017) 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]

Ceverino, D.; Glover, S. C. O. & Klessen, R. S. (2017) Introducing the FirstLight project: UV luminosity function and scaling relations of primeval galaxies Monthly Notices of the Royal Astronomical Society 470 2791-2798 , Oxford University Press [DOI]

Chao, Y.-K.; Schludi, V.; Chen, C.-C.; Butz, E.; Nguyen, O. N. P.; Müller, M.; Krüger, J.; Kammerbauer, C.; Ben-Johny, M.; Vollmar, A. M.; Berking, C.; Biel, M.; Wahl-Schott, C. A. & Grimm, C. (2017) TPC2 polymorphisms associated with a hair pigmentation phenotype in humans result in gain of channel function by independent mechanisms. Proceedings of the National Academy of Sciences of the United States of America 114 E8595-E8602 , National Academy of Sciences [DOI] [URL]

Chen, Y.-X. & Jacob, T. (2017) Function Calculation: A Simple Way to Predict the Geometry Parameters of Self-Organized Titania Nanotube Arrays ChemElectroChem 4 476-480 , Wiley-Blackwell [DOI] [URL]

Chou, C.-w.; Kurz, C.; Hume, D. B.; Plessow, P. N.; Leibrandt, D. R. & Leibfried, D. (2017) Preparation and coherent manipulation of pure quantum states of a single molecular ion Nature 545 203-207 , Springer Nature [DOI] [URL]

Cimerman, N. P.; Kuiper, R. & Ormel, C. W. (2017) Hydrodynamics of embedded planets' first atmospheres – III. The role of radiation transport for super-Earth planets Monthly Notices of the Royal Astronomical Society 471 4662-4676 , Oxford University Press (OUP) [DOI]

Comba, P.; Benzing, K.; Martin, B.; Pokrandt, B. & Keppler, F. (2017) Nonheme iron-oxo-catalyzed methane formation from methyl thioethers: Scope, mechanism and relevance for natural systems Chemistry - A European Journal , Wiley-Blackwell [DOI] [URL]

Comba, P.; Eisenschmidt, A.; Gahan, L. R.; Herten, D.-P.; Nette, G.; Schenk, G. & Seefeld, M. (2017) Is Cu^II Coordinated to Patellamides inside Prochloron Cells? Chemistry - A European Journal , Wiley-Blackwell [DOI] [URL]

Comba, P.; Enders, M.; Großhauser, M.; Hiller, M.; Müller, D. & Wadepohl, H. (2017) Solution and solid state structures and magnetism of a series of linear trinuclear compounds with a hexacoordinate Ln^III and two terminal Ni^II centers Dalton Trans. 46 138-149 , Royal Society of Chemistry (RSC) [DOI] [URL]

Comba, P.; Pokrandt, B. & Wadepohl, H. (2017) Oxidation of Cobalt(II) Bispidine Complexes with Dioxygen Australian Journal of Chemistry 70 576 , CSIRO Publishing [DOI] [URL]

Cordero, F. F.; Hofmann, P. & Ita, H. (2017) WmathplusW-mathplus3 -jet production at the Large Hadron Collider in next-to-leading-order QCD Physical Review D 95 , American Physical Society (APS) [DOI] [URL]

Cui, J.; van Bijnen, R.; Pohl, T.; Montangero, S. & Calarco, T. (2017) Optimal control of Rydberg lattice gases Quantum Science and Technology 2 035006 , IOP Publishing [DOI] [URL]

Cui, K.; Mali, K. S.; Wu, D.; Feng, X.; Müllen, K.; Walter, M.; Feyter, S. D. & Mertens, S. F. L. (2017) Reversible Anion-Driven Switching of an Organic 2D Crystal at a Solid-Liquid Interface Small 13 1702379 , Wiley-Blackwell [DOI]

Cui, L.; Jeong, W.; Hur, S.; Matt, M.; Klöckner, J. C.; Pauly, F.; Nielaba, P.; Cuevas, J. C.; Meyhofer, E. & Reddy, P. (2017) Quantized thermal transport in single-atom junctions Science 355 1192-1195 , American Association for the Advancement of Science (AAAS) [DOI] [URL]

Cui, X. & Gutheil, E. (2017) Three-dimensional unsteady large eddy simulation of the vortex structures and the mono-disperse particle dispersion in the idealized human upper respiratory system Journal of Aerosol Science 114 195-208 , Elsevier [DOI]

Daday, C.; Kolšek, K. & Gräter, F. (2017) The mechano-sensing role of the unique SH3 insertion in plakin domains revealed by Molecular Dynamics simulations Scientific Reports 7 11669 , Nature Publishing Group [DOI]

Damjanović, M.; Samuel, P. P.; Roesky, H. W. & Enders, M. (2017) NMR analysis of an Fe(I)–carbene complex with strong magnetic anisotropy Dalton Trans. 46 5159–5169 , Royal Society of Chemistry (RSC) [DOI] [URL]

Dittmaier, S.; Huss, A. & Knippen, G. (2017) Next-to-leading-order QCD and electroweak corrections to WWW production at proton-proton colliders [DOI]

Eberle, B.; Kaifer, E. & Himmel, H.-J. (2017) A Stable Hexakis(guanidino)benzene: Realization of the Strongest Neutral Organic Four-Electron Donor Angewandte Chemie International Edition , Wiley-Blackwell [DOI] [URL]

Eberle, B.; Kaifer, E. & Himmel, H.-J. (2017) Ein stabiles Hexakis(guanidino)benzol: Synthese des stärksten neutralen organischen Vier-Elektronen-Donors Angewandte Chemie , Wiley-Blackwell [DOI] [URL]

Edel, K.; Krieg, M.; Grote, D. & Bettinger, H. F. (2017) Photoreactions of Phenylborylene with Dinitrogen and Carbon Monoxide Journal of the American Chemical Society 139 15151-15159 , American Chemical Society (ACS) [DOI] [URL]

Eggensperger, K.; Lindauer, M. & Hutter, F. (2017) Predicting Runtime Distributions using Deep Neural Networks

Einholz, R.; Fang, T.; Berger, R.; Grüninger, P.; Früh, A.; Chassé, T.; Fink, R. F. & Bettinger, H. F. (2017) 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]

El-Gabbas, A. & Dormann, C. F. (2017) Improved species-occurrence predictions in data-poor regions: using large-scale data and bias correction with down-weighted Poisson regression and Maxent Ecography , Wiley-Blackwell [DOI] [URL]

Ernst, M.; Wolf, S. & Stock, G. (2017) Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme Journal of Chemical Theory and Computation 13 5076-5088 , American Chemical Society [DOI] [URL]

Evers, J.; Möckl, L.; Oehlinger, G.; Köppe, R.; Schnöckel, H.; Barkalov, O.; Medvedev, S. & Naumov, P. (2017) More Than 50 Years after Its Discovery in SiO_2 Octahedral Coordination Has Also Been Established in SiS_2 at High Pressure Inorganic Chemistry 56 pp 372–377 [DOI] [URL]

Exler, F. (2017) Consumer Debt and Default , Universitätsbibliothek Mannheim [URL]

Fantauzzi, D.; Krick Calderón, S.; Mueller, J. E.; Grabau, M.; Papp, C.; Steinrück, H.-P.; Senftle, T. P.; van Duin, A. C. T. & Jacob, T. (2017) Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures Angewandte Chemie 129 2638-2642 , Wiley-Blackwell [DOI] [URL]

Farkas, A.; Fantauzzi, D.; Mueller, J. E.; Zhu, T.; Papp, C.; Steinrück, H.-P. & Jacob, T. (2017) On the platinum-oxide formation under gas-phase and electrochemical conditions Journal of Electron Spectroscopy and Related Phenomena 221 44-57 , Elsevier BV [DOI] [URL]

Fath, L.; Hochbruck, M. & Singh, C. V. (2017) A fast mollified impulse method for biomolecular atomistic simulations Journal of Computational Physics 333 180-198 , Elsevier BV [DOI] [URL]

Fingerle, M.; Maichle-Mössmer, C.; Schundelmeier, S.; Speiser, B. & Bettinger, H. F. (2017) Synthesis and Characterization of a Boron–Nitrogen-Boron Zigzag-Edged Benzo[fg]tetracene Motif Organic Letters 19 4428-4431 , American Chemical Society (ACS) [DOI] [URL]

Franke, B.; Müller, S. & Müller, S. (2017) The q-factors and expected bond returns Journal of banking & finance 83 19-35 , Elsevier [DOI]

Gallinaro, J. V. & Rotter, S. (2017) Associative properties of structural plasticity based on firing rate homeostasis in recurrent neuronal networks

Gawlok, S. (2017) Numerical Methods for Compressible Flow with Meteorological Applications [DOI] [URL]

Gawlok, S.; Gerstner, P.; Haupt, S.; Heuveline, V.; Kratzke, J.; Lösel, P.; Mang, K.; Schmidtobreick, M.; Schoch, N.; Schween, N.; Schwegler, J.; Song, C. & Wlotzka, M. (2017) HiFlow3--Technical Report on Release 2.0 Preprint Series of the Engineering Mathematics and Computing Lab [DOI]

Gediga, M.; Feil, C. M.; Schlindwein, S. H.; Bender, J.; Nieger, M. & Gudat, D. (2017) A N-heterocyclic Phosphenium Complex of Manganese: Synthesis and Catalytic Activity in Ammonia-Borane Dehydrogenation Chemistry - A European Journal , Wiley-Blackwell [DOI] [URL]

Gediga, M.; Schlindwein, S. H.; Bender, J.; Nieger, M. & Gudat, D. (2017) Variable Reaktivität eines N-heterocyclischen Phosphenium-Komplexes: P-C-Bindungsaktivierung oder “abnormale” Deprotonierung Angewandte Chemie 129 15924-15928 , Wiley-Blackwell [DOI] [URL]

Gerhard, L.; Edelmann, K.; Homberg, J.; Valášek, M.; Bahoosh, S. G.; Lukas, M.; Pauly, F.; Mayor, M. & Wulfhekel, W. (2017) An electrically actuated molecular toggle switch Nature Communications 8 14672 , Springer Nature [DOI] [URL]

Gerster, M.; Rizzi, M.; Silvi, P.; Dalmonte, M. & Montangero, S. (2017) Fractional quantum Hall effect in the interacting Hofstadter model via tensor networks Physical Review B 96 195123-1 - 195123-8 [DOI] [URL]

Giereth, R.; Frey, W.; Junge, H.; Tschierlei, S. & Karnahl, M. (2017) Copper Photosensitizers Containing PˆN Ligands and Their Influence on Photoactivity and Stability Chemistry - A European Journal 23 17432-17437 , Wiley-Blackwell [DOI] [URL]

Goncalves, T. J.; Arnold, U.; Plessow, P. N. & Studt, F. (2017) Theoretical Investigation of the Acid Catalyzed Formation of Oxymethylene Dimethyl Ethers from Trioxane and Dimethoxymethane ACS Catalysis 7 3615-3621 [DOI] [URL]

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Schraff, S.; Sun, Y. & Pammer, F. (2017) Tuning of electronic properties via labile N→B-coordination in conjugated organoboranes J. Mater. Chem. C 5 1730-1741 , Royal Society of Chemistry (RSC) [DOI] [URL]

Schrodi, F.; Silvi, P.; Tschirsich, F.; Fazio, R. & Montangero, S. (2017) Density of states of many-body quantum systems from tensor networks Physical Review B 96 , American Physical Society (APS) [DOI] [URL]

Schundelmeier, S.; Speiser, B.; Bettinger, H. F. & Einholz, R. (2017) (Electro)chemical Oxidation of 6,13-Bis[tri(isopropyl)silylethynyl]pentacene to its Radical Cation and Dication ChemPhysChem 18 2266-2278 , Wiley-Blackwell [DOI] [URL]

Schütter, C.; Passerini, S.; Korth, M. & Balducci, A. (2017) Cyano Ester as Solvent for High Voltage Electrochemical Double Layer Capacitors Electrochimica Acta 224 278-284 , Elsevier BV [DOI] [URL]

Schwarz, H.; Kotthoff, L.; Hoos, H.; Fichtner, W. & Bertsch, V. (2017) Using automated algorithm configuration to improve the optimization of decentralized energy systems modeled as large-scale, two-stage stochastic programs Computer und Operation Research 24 23 , Institut für Industriebetriebslehre und Industrielle Produktion (IIP) [DOI] [URL]

Sekar, V. (2017) Comparative Evolutionary Genomics of Toll-like Receptors in True Geese (Anserini)

Sekar, V. (2017) Comparative Evolutionary Genomics of Toll-like Receptors in True Geese (Anserini) [URL]

Sindlinger, C. P.; Aicher, F. S. W.; Schubert, H. & Wesemann, L. (2017) Reductive Dehydrogenation of a Stannane via Multiple Sn-H Activation by Frustrated Lewis Pairs Angewandte Chemie International Edition 56 2198-2202 , Wiley-Blackwell [DOI] [URL]

Sindlinger, C. P.; Aicher, F. S. W. & Wesemann, L. (2017) Cationic Stannylenes: In Situ Generation and NMR Spectroscopic Characterization Inorganic Chemistry 56 548-560 , American Chemical Society (ACS) [DOI] [URL]

Snyder, J. A.; Grüninger, P.; Bettinger, H. F. & Bragg, A. E. (2017) BN Doping and the Photochemistry of Polyaromatic Hydrocarbons: Photocyclization of Hexaphenyl Benzene and Hexaphenyl Borazine The Journal of Physical Chemistry A 121 8359-8367 , American Chemical Society (ACS) [DOI] [URL]

Snyder, J. A.; Grüninger, P.; Bettinger, H. F. & Bragg, A. E. (2017) Excited-State Deactivation Pathways and the Photocyclization of BN-Doped Polyaromatics The Journal of Physical Chemistry A , American Chemical Society (ACS) [DOI] [URL]

Soenksen, J. (2017) Empirical Asset Pricing with Multi-Period Disasters and Partial Government Defaults Centre for Financial Research (CFR) [DOI]

Soenksen, J. (2017) The Taming of the Two-Simulation-Based Asset Pricing with Multi-Period Disasters and Two Consumption Goods Centre for Financial Research (CFR) [DOI]

Song, C. & Heuveline, V. (2017) Multilevel preconditioner of Polynomial Chaos Method for quantifying uncertainties in a blood pump Proceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017) [DOI] [URL]

Song, C.; Stoll, M.; Giske, K.; Bendl, R. & Heuveline, V. (2017) Sparse Grids for quantifying motion uncertainties in biomechanical models of radiotherapy patients Preprint Series of the Engineering Mathematics and Computing Lab [DOI]

Song, L. & Kästner, J. (2017) Tunneling Rate Constants for H_2CO+H on Amorphous Solid Water Surfaces The Astrophysical Journal 850 118 , American Astronomical Society [DOI] [URL]

Speer, M. E.; Sterzenbach, C. & Esser, B. (2017) Evaluation of Cyclooctatetraene-Based Aliphatic Polymers as Battery Materials: Synthesis, Electrochemical, and Thermal Characterization Supported by DFT Calculations ChemPlusChem 82 1274-1281 , Wiley-Blackwell [DOI] [URL]

Stark, T. H.; Leszczensky, L. & Pink, S. (2017) Are there differences in ethnic majority and minority adolescents' friendships preferences and social influence with regard to their academic achievement? Zeitschrift für Erziehungswissenschaft 20 475-498 , Springer Nature [DOI] [URL]

Stauffert, O.; Ghassemizadeh, R. & Walter, M. (2017) Spectroscopic signatures of triplet states in acenes Journal of Physics B: Atomic, Molecular and Optical Physics 50 154007 , IOP Publishing [DOI]

Stricker, M.; Weygand, D. & Gumbsch, P. (2017) Irreversibility of dislocation motion under cyclic loading due to strain gradients Scripta Materialia 129 69-73 , Elsevier BV [DOI] [URL]

Stucki-Buchli, B.; Johnson, P. J. M.; Bozovic, O.; Zanobini, C.; Koziol, K. L.; Hamm, P.; Gulzar, A.; Wolf, S.; Buchenberg, S. & Stock, G. (2017) 2D-IR Spectroscopy of an AHA Labeled Photoswitchable PDZ2 Domain The Journal of Physical Chemistry A 121 9435-9445 [DOI] [URL]

Suess, D. & Holzäpfel, M. (2017) mpnum: A matrix product representation library for Python The Journal of Open Source Software 2 465 , The Open Journal [DOI] [URL]

Tan, L. L.; Pelzer, P.; Heinl, C.; Tang, W.; Gangadharan, V.; Flor, H.; Sprengel, R.; Kuner, T. & Kuner, R. (2017) A pathway from midcingulate cortex to posterior insula gates nociceptive hypersensitivity Nature neuroscience 20 1591 , Nature Publishing Group [DOI]

Thun, D.; Kley, W. & Picogna, G. (2017) Circumbinary discs: Numerical and physical behaviour Astronomy & Astrophysics 604 A102 , EDP Sciences [DOI] [URL]

Uguzzoni, G.; Lovis, S. J.; Oteri, F.; Schug, A.; Szurmant, H. & Weigt, M. (2017) Large-scale identification of coevolution signals across homo-oligomeric protein interfaces by direct coupling analysis Proceedings of the National Academy of Sciences 114 E2662-E2671 , Proceedings of the National Academy of Sciences [DOI] [URL]

Varoutis, S.; Gleason-González, C.; Moulton, D.; Kruezi, U.; Groth, M.; Day, C.; Wiesen, S. & Harting, D. (2017) Simulation of neutral gas flow in the JET sub-divertor Fusion Engineering and Design 121 13-21 , Elsevier BV [DOI] [URL]

Vladimirov, P. V. & Borodin, V. A. (2017) First-principles and classical molecular dynamics study of threshold displacement energy in beryllium Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 393 195-199 , Elsevier BV [DOI] [URL]

Vogt, J.; Zimmermann, S.; Huck, C.; Tzschoppe, M.; Neubrech, F.; Fatikow, S. & Pucci, A. (2017) 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]

Wagner, R.; Kraft, V.; Streipert, B.; Kasnatscheew, J.; Gallus, D. R.; Amereller, M.; Korth, M.; Cekic-Laskovic, I. & Winter, M. (2017) Magnesium-based additives for the cathode slurry to enable high voltage application of lithium-ion batteries Electrochimica Acta 228 9-17 , Elsevier BV [DOI] [URL]

Wang, L.; Mitoraj, D.; Turner, S.; Khavryuchenko, O. V.; Jacob, T.; Hocking, R. K. & Beranek, R. (2017) Ultrasmall CoO(OH)_x Nanoparticles As a Highly Efficient “True” Cocatalyst in Porous Photoanodes for Water Splitting ACS Catalysis 7 4759-4767 , American Chemical Society (ACS) [DOI] [URL]

Weiland, L.; Hulpus, I.; Ponzetto, S. P. & Dietz, L. (2017) Using Object Detection, NLP, and Knowledge Bases to Understand the Message of Images MultiMedia Modeling, LNCS 10133 95 405-418 , Springer [DOI] [URL]

Westhoff, D.; Feinauer, J.; Kuchler, K.; Mitsch, T.; Manke, I.; Hein, S.; Latz, A. & Schmidt, V. (2017) Parametric stochastic 3D model for the microstructure of anodes in lithium-ion power cells Computational Materials Science 126 453-467 , Elsevier BV [DOI] [URL]

Westhues, M.; Schrag, T. A.; Heuer, C.; Thaller, G.; Utz, H. F.; Schipprack, W.; Thiemann, A.; Seifert, F.; Ehret, A.; Schlereth, A.; Stitt, M.; Nikoloski, Z.; Willmitzer, L.; Schön, C. C.; Scholten, S. & Melchinger, A. E. (2017) Omics-based hybrid prediction in maize Theoretical and Applied Genetics 130 1927-1939 , Springer Nature [DOI] [URL]

Wilbuer, J.; Grenz, D. C.; Schnakenburg, G. & Esser, B. (2017) Donor- and acceptor-functionalized dibenzo[a,e]pentalenes: modulation of the electronic band gap Org. Chem. Front. 4 658-663 , Royal Society of Chemistry (RSC) [DOI] [URL]

Winkler, A.-L.; von Wulffen, J.; Rödling, L.; Raic, A.; Reinartz, I.; Schug, A.; Gralla-Koser, R.; Geckle, U.; Welle, A. & Lee-Thedieck, C. (2017) Significance of Nanopatterned and Clustered DLL1 for Hematopoietic Stem Cell Proliferation Advanced Functional Materials 27 1606495 , Wiley-Blackwell [DOI] [URL]

Wolter, M.; Elstner, M.; Kleinekathöfer, U. & Kubař, T. (2017) Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details The Journal of Physical Chemistry B 121 529-549 , American Chemical Society (ACS) [DOI] [URL]

Xie, F.-Q.; Lin, X.-H.; Gross, A.; Evers, F.; Pauly, F. & Schimmel, T. (2017) Multiplicity of atomic reconfigurations in an electrochemical Pb single-atom transistor Physical Review B 95 , American Physical Society (APS) [DOI] [URL]

Xie, Z.; Bâldea, I.; Demissie, A. T.; Smith, C. E.; Wu, Y.; Haugstad, G. & Frisbie, C. D. (2017) 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. (2017) 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]

Yang, C.; Yu, X.; Pleßow, P. N.; Heißler, S.; Weidler, P. G.; Nefedov, A.; Studt, F.; Wang, Y. & Wöll, C. (2017) Rendering Photoreactivity to Ceria: The Role of Defects Angewandte Chemie International Edition 56 14301-14305 , Wiley-Blackwell [DOI] [URL]

Zimmermann, C. & Brox, T. (2017) Learning to Estimate 3D Hand Pose From Single RGB Images 4903-4911 [URL]

2016

Adhikari, B.; Meng, S. & Fyta, M. (2016) Carbene-mediated self-assembly of diamondoids on metal surfaces Nanoscale 8 8966-8975 , Royal Society of Chemistry (RSC) [DOI] [URL]

Adhikari, B.; Sivaraman, G. & Fyta, M. (2016) Diamondoid-based molecular junctions: a computational study Nanotechnology 27 485207 , IOP Publishing [DOI] [URL]

Aoto, Y. A. & Köhn, A. (2016) Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method Phys. Chem. Chem. Phys. 18 30241-30253 , Royal Society of Chemistry (RSC) [DOI] [URL]

Arleth, D. N.; Dr. Gamer, M.; Dr. Köppe, R.; Prof. Dr. Konchenko, S. N.; Fleischmann, M.; Prof. Dr. Scheer, M. & Prof. Dr. Roesky, P. W. (2016) Molecular Polyarsenides of the Rare-Earth Elements Angewandte Chemie International Edition 55 1557–1560 [DOI] [URL]

Azhar, M.; Greiner, A.; Korvink, J. G. & Kauzlarić, D. (2016) Dissipative particle dynamics of diffusion-NMR requires high Schmidt-numbers J. Chem. Phys. 144 244101 , AIP Publishing [DOI] [URL]

Baglio, J. (2016) 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. (2016) 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. (2016) 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. (2016) 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. (2016) 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. (2016) Tuning the conformation of floppy molecules by charge transfer RSC Adv. 6 111903–111907 , Royal Society of Chemistry (RSC) [DOI] [URL]

Bâldea, I. (2016) Vibrational properties of fractionally charged molecules and their relevance for molecular electronics and electrochemistry Chemical Physics , Elsevier BV [DOI] [URL]

Bauß, A.; Langenmaier, M.; Strittmatter, E.; Plattner, D. A. & Koslowski, T. (2016) Thermodynamic Integration Networks and Their Application to Charge Transfer Reactions within the AauDyPI Fungal Peroxidase The Journal of Physical Chemistry B 120 4937-4944 , American Chemical Society (ACS) [DOI] [URL]

Beenakker, W.; Borschensky, C.; Krämer, M.; Kulesza, A. & Laenen, E. (2016) NNLL-fast: predictions for coloured supersymmetric particle production at the LHC with threshold and Coulomb resummation Journal of High Energy Physics 2016 , Springer Nature [DOI] [URL]

Berger, C. A.; Ceblin, M. U. & Jacob, T. (2016) Lithium Deposition from a Piperidinium-based Ionic Liquid: Rapping Dendrites on the Knuckles ChemElectroChem 4 261-265 , Wiley-Blackwell [DOI] [URL]

Bestgen, S.; Schoo, C.; Zovko, C.; Köppe, R.; Kelly, R. P.; Lebedkin, S.; Kappes, M. M. & Roesky, P. W. (2016) Early-Late Heterometallic Complexes of Gold and Zirconium: Photoluminescence and Reactivity Chemistry - A European Journal 22 7115-7126 , Wiley-Blackwell [DOI] [URL]

Bettinger, H. F.; Tönshoff, C.; Doerr, M. & Sanchez-Garcia, E. (2016) 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. (2016) 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. & Jager, B. (2016) Next-to-leading-order electroweak corrections to the production of four charged leptons at the LHC [DOI]

Biedermann, B.; Denner, A.; Dittmaier, S.; Hofer, L. & Jäger, B. (2016) 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. (2016) Reaktionsmechanismen der enantioselektiven, eisenkatalysierten Hydrosilylierung von Ketonen und der enantioselektiven, zinkkatalysierten Alkylierung von Oxindolen

Bleith, T.; Deng, Q.-H.; Wadepohl, H. & Gade, L. H. (2016) Radical Changes in Lewis Acid Catalysis: Matching Metal and Substrate Angewandte Chemie 128 7983-7987 , Wiley-Blackwell [DOI] [URL]

Bleith, T. & Gade, L. H. (2016) 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]

Brox, S.; Röser, S.; Husch, T.; Hildebrand, S.; Fromm, O.; Korth, M.; Winter, M. & Cekic-Laskovic, I. (2016) Alternative Single-Solvent Electrolytes Based on Cyanoesters for Safer Lithium-Ion Batteries ChemSusChem 9 1704-1711 , Wiley-Blackwell [DOI] [URL]

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

Cai, X.; Wörner, M.; Marschall, H. & Deutschmann, O. (2016) 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.; Gahan, L. R.; Hanson, G. R.; Mehrkens, N. & Westphal, M. (2016) Dinuclear Zn^II and mixed Cu^II--Zn^II complexes of artificial patellamides as phosphatase models Dalton Trans. 45 18931-18945 , Royal Society of Chemistry (RSC) [DOI] [URL]

Comba, P.; Eisenschmidt, A.; Kipper, N. & Schießl, J. (2016) Glycosidase- and β-lactamase-like activity of dinuclear copper(II) patellamide complexes Journal of Inorganic Biochemistry 159 70–75 , Elsevier BV [DOI] [URL]

Comba, P.; Fukuzumi, S.; Koke, C.; Martin, B.; Löhr, A.-M. & Straub, J. (2016) A Bispidine Iron(IV)-Oxo Complex in the Entatic State Angewandte Chemie International Edition 55 11129-11133 , Wiley-Blackwell [DOI] [URL]

Dai, Y.; Eggers, B.; Metzler, M.; Künzel, D.; Groß, A.; Jacob, T. & Ziener, U. (2016) Cyanophenyl vs. pyridine substituent: impact on the adlayer structure and formation on HOPG and Au(111) Physical Chemistry Chemical Physics 18 6668-6675 , Royal Society of Chemistry (RSC) [DOI] [URL]

Dalgicdir, C.; Globisch, C.; Sayar, M. & Peter, C. (2016) Representing environment-induced helix-coil transitions in a coarse grained peptide model The European Physical Journal Special Topics 225 1463-1481 , Springer [DOI]

Damjanović, M.; Morita, T.; Horii, Y.; Katoh, K.; Yamashita, M. & Enders, M. (2016) 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. (2016) Mechanisms of Nanoglass Ultrastability ACS Nano 10 3241–3247 , American Chemical Society (ACS) [DOI] [URL]

Danner, T.; Eswara, S.; Schulz, V. P. & Latz, A. (2016) Characterization of gas diffusion electrodes for metal-air batteries Journal of Power Sources 324 646-656 , Elsevier BV [DOI] [URL]

Danner, T.; Singh, M.; Hein, S.; Kaiser, J.; Hahn, H. & Latz, A. (2016) Thick electrodes for Li-ion batteries: A model based analysis Journal of Power Sources 334 191-201 , Elsevier BV [DOI] [URL]

Dasgupta, S.; Das, B.; Li, Q.; Wang, D.; Baby, T. T.; Indris, S.; Knapp, M.; Ehrenberg, H.; Fink, K.; Kruk, R. & Hahn, H. (2016) Toward On-and-Off Magnetism: Reversible Electrochemistry to Control Magnetic Phase Transitions in Spinel Ferrites Advanced Functional Materials 26 7507-7515 , Wiley-Blackwell [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. (2016) Tracking the coherent generation of polaron pairs in conjugated polymers Nature Communications 7 13742 , Springer Nature [DOI] [URL]

Diedrich, D.; Moita, A. J. R.; Rüther, A.; Frieg, B.; Reiss, G. J.; Hoeppner, A.; Kurz, T.; Gohlke, H.; Lüdeke, S.; Kassack, M. U. & Hansen, F. K. (2016) α-Aminoxy Oligopeptides: Synthesis, Secondary Structure, and Cytotoxicity of a New Class of Anticancer Foldamers Chemistry - A European Journal 22 17600-17611 , Wiley-Blackwell [DOI] [URL]

Dohm, S.; Spohr, E. & Korth, M. (2016) Developing adaptive QM/MM computer simulations for electrochemistry Journal of Computational Chemistry 38 51-58 , Wiley-Blackwell [DOI] [URL]

Dunst, T. (2016) Stochastic Control of Magnetization Dynamics [DOI] [URL]

Dunst, T. & Prohl, A. (2016) 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. (2016) 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. (2016) 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. (2016) Ein Wirkstoff gegen Malaria aus der Natur: Artemisinin Chemie in unserer Zeit 50 326–335 , Wiley-Blackwell [DOI] [URL]

Exner, K. S.; Anton, J.; Jacob, T. & Over, H. (2016) Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2 (110) Model Electrode Angewandte Chemie International Edition 55 7501-7504 , Wiley-Blackwell [DOI] [URL]

Findeisen, M.; Siehl, H.-U. & Berger, S. (2016) ^1H- und ^13C-NMR-Spektroskopie Chemie in unserer Zeit , Wiley-Blackwell [DOI] [URL]

Fischer, J. M.; Mahlberg, D.; Roman, T. & Groß, A. (2016) Water adsorption on bimetallic PtRu/Pt(111) surface alloys Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science 472 20160618 , The Royal Society [DOI] [URL]

van Frank, S.; Bonneau, M.; Schmiedmayer, J.; Hild, S.; Gross, C.; Cheneau, M.; Bloch, I.; Pichler, T.; Negretti, A.; Calaeco, T. & Montangero, S. (2016) Optimal control of complex atomic quantum systems Nature 6 [DOI] [URL]

Gagel, J.; Weygand, D. & Gumbsch, P. (2016) Formation of extended prismatic dislocation structures under indentation Acta Materialia 111 399-406 , Elsevier BV [DOI] [URL]

Gebhardt, J. & Hansen, N. (2016) Calculation of binding affinities for linear alcohols to α-cyclodextrin by twin-system enveloping distribution sampling simulations Fluid Phase Equilibria , Elsevier BV [DOI] [URL]

Gellrich, U. & Koslowski, T. (2016) Rh chemistry through the eyes of theory Wiley Interdisciplinary Reviews: Computational Molecular Science 6 311-320 , Wiley-Blackwell [DOI] [URL]

Gerster, M.; Rizzi, M.; Tschirsich, F.; Silvi, P.; Fazio, R. & Montangero, S. (2016) Superfluid density and quasi-long-range order in the one-dimensional disordered Bose–Hubbard model New J. Phys. 18 015015 , IOP Publishing [DOI] [URL]

Goduljan, A.; de Campos Pinto, L. M.; Juarez, F.; Santos, E. & Schmickler, W. (2016) Oxygen Reduction on Ag(100) in Alkaline Solutions - A Theoretical Study ChemPhysChem 17 500-505 , Wiley-Blackwell [DOI] [URL]

Grammig, J. & Küchlin, E.-M. (2016) Estimating the long-run risk asset pricing model with a two-step indirect inference approach Social Science Research Network (SSRN) [DOI]

Grammig, J. & Küchlin, E.-M. (2016) Give me strong moments and time: Combining GMM and SMM to estimate the long-run risk asset pricing model Centre for Financial Research (CFR) [DOI]

Grandl, M.; Kaese, T.; Krautsieder, A.; Sun, Y. & Pammer, F. (2016) Hydroboration as an Efficient Tool for the Preparation of Electronically and Structurally Diverse N→B-Heterocycles Chemistry - A European Journal 22 14373-14382 , Wiley-Blackwell [DOI] [URL]

Grandl, M.; Sun, Y. & Pammer, F. (2016) Generation of an N→B Ladder-type Structure by Regioselective Hydroboration of an Alkenyl-Functionalized Quaterpyridine Chemistry - A European Journal 22 3976-3980 , Wiley-Blackwell [DOI] [URL]

Gromov, E. V.; Klaiman, S. & Cederbaum, L. S. (2016) How many bound valence states does the C_60 - anion have? Phys. Chem. Chem. Phys. 18 10840-10845 , Royal Society of Chemistry (RSC) [DOI] [URL]

Guo, Y.; Beyle, F. E.; Bold, B. M.; Watanabe, H. C.; Koslowski, A.; Thiel, W.; Hegemann, P.; Marazzi, M. & Elstner, M. (2016) Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant Chem. Sci. 7 3879-3891 , Royal Society of Chemistry (RSC) [DOI] [URL]

Hahn, M. B.; Uhlig, F.; Solomun, T.; Smiatek, J. & Sturm, H. (2016) Combined influence of ectoine and salt: spectroscopic and numerical evidence for compensating effects on aqueous solutions Phys. Chem. Chem. Phys. 18 28398-28402 , Royal Society of Chemistry (RSC) [DOI] [URL]

Hahn, W. & Fine, B. V. (2016) Stability of Quantum Statistical Ensembles with Respect to Local Measurements [URL]

Hassenrück, C.; Mücke, P.; Scheck, J.; Demeshko, S. & Winter, R. F. (2016) Oxidized Styrylruthenium-Ferrocene Conjugates: From Valence Localization to Valence Tautomerism European Journal of Inorganic Chemistry 2017 401-411 , Wiley-Blackwell [DOI] [URL]

Heck, A.; Kranz, J. J. & Elstner, M. (2016) Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder Journal of Chemical Theory and Computation 12 3087-3096 , American Chemical Society (ACS) [DOI] [URL]

van der Heijden, R. W.; Al-Momani, A.; Kargl, F. & Abu-Sharkh, O. M. F. (2016) Enhanced Position Verification for VANETs Using Subjective Logic 2016 IEEE 84th Vehicular Technology Conference (VTC-Fall), , IEEE [DOI] [URL]

Hein, S.; Feinauer, J.; Westhoff, D.; Manke, I.; Schmidt, V. & Latz, A. (2016) Stochastic microstructure modeling and electrochemical simulation of lithium-ion cell anodes in 3D Journal of Power Sources 336 161-171 , Elsevier BV [DOI] [URL]

Hein, S. & Latz, A. (2016) 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]

Hettel, M.; Denev, J. A. & Deutschmann, O. (2016) Two-Zone Fluidized Bed Reactors for Butadiene Production: A Multiphysical Approach with Solver Coupling for Supercomputing Application High Performance Computing in Science and Engineering '16, 269-280 , Springer International Publishing [DOI] [URL]

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2015

Arleth, N.; Gamer, M. T.; Köppe, R.; Konchenko, S. N.; Fleischmann, M.; Scheer, M. & Roesky, P. W. (2015) Molekulare Polyarsenide der Seltenerdelemente Angewandte Chemie 128 1583-1586 , Wiley-Blackwell [DOI] [URL]

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Bâldea, I. (2015) An important impact of the molecule–electrode coupling asymmetry on the efficiency of bias-driven redox processes in molecular junctions Phys. Chem. Chem. Phys. 17 15756-15763 , Royal Society of Chemistry (RSC) [DOI] [URL]

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Bâldea, I. (2015) Important issues facing model-based approaches to tunneling transport in molecular junctions Phys. Chem. Chem. Phys. 17 20217-20230 , Royal Society of Chemistry (RSC) [DOI] [URL]

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Bürkle, M.; Hellmuth, T. J.; Pauly, F. & Asai, Y. (2015) First-principles calculation of the thermoelectric figure of merit for [2, 2]paracyclophane-based single-molecule junctions Physical Review B 91 , American Physical Society (APS) [DOI] [URL]

Campanario, F.; Rauch, M. & Sapeta, S. (2015) 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. (2015) 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. (2015) Ligand pi-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. (2015) 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. (2015) 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. (2015) Isomerization and fragmentation pathways of 1,2-azaborine Journal of Computational Chemistry 37 110–116 , Wiley-Blackwell [DOI] [URL]

Erler, P.; Schmitt, P.; Barth, N.; Irmler, A.; Bouvron, S.; Huhn, T.; Groth, U.; Pauly, F.; Gragnaniello, L. & Fonin, M. (2015) Highly Ordered Surface Self-Assembly of Fe_4 Single Molecule Magnets Nano Letters 15 4546-4552 , American Chemical Society (ACS) [DOI] [URL]

Evers, M.; Müller, C. A. & Nowak, U. (2015) Spin-wave localization in disordered magnets Phys. Rev. B 92 , American Physical Society (APS) [DOI] [URL]

Figliuzzi, M.; Jacquier, H.; Schug, A.; Tenaillon, O. & Weigt, M. (2015) Coevolutionary Landscape Inference and the Context-Dependence of Mutations in Beta-Lactamase TEM-1 Molecular Biology and Evolution 33 268-280 , Oxford University Press (OUP) [DOI] [URL]

Forster-Tonigold, K. & Groß, A. (2015) 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. (2015) 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. (2015) Über Rosmarin und Rosmarinsäure Chemie in unserer Zeit 49 302–311 , Wiley-Blackwell [DOI] [URL]

Grandl, M. & Pammer, F. (2015) Preparation of Head-to-Tail Regioregular 6-(1-Alkenyl)-Functionalized Poly(pyridine-2, 5-diyl) and its Post-Functionalization via Hydroboration Macromolecular Chemistry and Physics 216 2249-2262 , 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. (2015) 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]

Guo, Y.; Wolter, T.; Kubař, T.; Sumser, M.; Trauner, D. & Elstner, M. (2015) Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2 PLOS ONE In: Langowski, J. (ed.) 10 e0135399 , Public Library of Science (PLoS) [DOI] [URL]

Hahn, L.; Maaß, F.; Bleith, T.; Zschieschang, U.; Wadepohl, H.; Klauk, H.; Tegeder, P. & Gade, L. H. (2015) Core Halogenation as a Construction Principle in Tuning the Material Properties of Tetraazaperopyrenes Chem. Eur. J. 21 17691–17700 , Wiley-Blackwell [DOI] [URL]

Hannes Schwarz, V. B. & Wolf, F. (2015) Two-stage stochastic, large-scale optimization of a decentralized energy system - a residential quarter as case study Operations Research-Spektrum 35 , Institut für Industriebetriebslehre und Industrielle Produktion (IIP) [DOI] [URL]

Heck, A.; Kranz, J. J.; Kubař, T. & Elstner, M. (2015) 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. (2015) Vom Granatapfelbaum zum Cyclooctatetraen Chemie in unserer Zeit , Wiley-Blackwell [DOI] [URL]

Holzäpfel, M.; Baumgratz, T.; Cramer, M. & Plenio, M. B. (2015) 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. (2015) 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. (2015) Plasmonic Enhancement of Infrared Vibrational Signals: Nanoslits versus Nanorods ACS Photonics 2 1489–1497 , American Chemical Society (ACS) [DOI] [URL]

Husch, T. & Korth, M. (2015) Charting the known chemical space for non-aqueous Lithium-air battery electrolyte solvents Phys. Chem. Chem. Phys. 17 22596-2260 [DOI] [URL]

Husch, T. & Korth, M. (2015) How to estimate solid-electrolyte-interphase features when screening electrolyte materials Phys. Chem. Chem. Phys. 17 22799-22808 , Royal Society of Chemistry (RSC) [DOI] [URL]

Husch, T.; Yilmazer, N. D.; Balducci, A. & Korth, M. (2015) Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties Phys. Chem. Chem. Phys. 17 3394-3401 , Royal Society of Chemistry (RSC) [DOI] [URL]

Jeevanesan, B.; Chandra, P.; Coleman, P. & Orth, P. P. (2015) Emergent Power-Law Phase in the 2D Heisenberg Windmill Antiferromagnet: A Computational Experiment Physical Review Letters 115 , American Physical Society (APS) [DOI] [URL]

Jentsch, C. & Leucht, A. (2015) Bootstrapping sample quantiles of discrete data Annals of the Institute of Statistical Mathematics 68 491-539 , Springer Nature [DOI] [URL]

Jentsch, C. & Pauly, M. (2015) Testing equality of spectral densities using randomization techniques Bernoulli 21 697-739 , Bernoulli Society for Mathematical Statistics and Probability [DOI] [URL]

Jentsch, C. & Politis, D. N. (2015) Covariance matrix estimation and linear process bootstrap for multivariate time series of possibly increasing dimension The Annals of Statistics 43 1117-1140 , Institute of Mathematical Statistics [DOI] [URL]

Jentsch, C. & Rao, S. S. (2015) A test for second order stationarity of a multivariate time series Journal of Econometrics 185 124-161 , Elsevier BV [DOI] [URL]

Klaiman, S. & Cederbaum, L. S. (2015) Barrierless Single-Electron-Induced cis-transIsomerization Angewandte Chemie International Edition 54 10470-10473 , Wiley-Blackwell [DOI] [URL]

Koschker, P.; Kähny, M. & Breit, B. (2015) Enantioselective Redox-Neutral Rh-Catalyzed Coupling of Terminal Alkynes with Carboxylic Acids Toward Branched Allylic Esters Journal of the American Chemical Society 137 3131-3137 , American Chemical Society (ACS) [DOI] [URL]

Krebs, K. M.; Wiederkehr, J.; Schneider, J.; Schubert, H.; Eichele, K. & Wesemann, L. (2015) 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. (2015) 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]

Kysliak, O.; Schrenk, C. & Schnepf, A. (2015) lbraceGe_9[Si(SiMe_3)_2(SiPh_3)]_3rbrace^-: Ligand Modification in Metalloid Germanium Cluster Chemistry Inorganic Chemistry 54 7083-7088 , American Chemical Society (ACS) [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.; Koch, P.; Laemmerhofer, M.; Stehle, T.; Laufer, S. A. & Boeckler, F. M. (2015) 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]

Leonardis, E. D.; Lutz, B.; Ratz, S.; Cocco, S.; Monasson, R.; Schug, A. & Weigt, M. (2015) Direct-Coupling Analysis of nucleotide coevolution facilitates RNA secondary and tertiary structure prediction Nucleic Acids Research gkv932 , Oxford University Press (OUP) [DOI] [URL]

Lesch, V.; Heuer, A.; Holm, C. & Smiatek, J. (2015) Properties of Apolar Solutes in Alkyl Imidazolium-Based Ionic Liquids: The Importance of Local Interactions ChemPhysChem 17 387-394 , Wiley-Blackwell [DOI] [URL]

Lesch, V.; Heuer, A.; Tatsis, V. A.; Holm, C. & Smiatek, J. (2015) Peptides in the presence of aqueous ionic liquids: tunable co-solutes as denaturants or protectants? Phys. Chem. Chem. Phys. 17 26049-26053 , Royal Society of Chemistry (RSC) [DOI] [URL]

Leszczensky, L. & Pink, S. (2015) 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, J.; Wächter, T.; Irmler, A.; Weidler, P. G.; Gliemann, H.; Pauly, F.; Mugnaini, V.; Zharnikov, M. & Wöll, C. (2015) Electric Transport Properties of Surface-Anchored Metal–Organic Frameworks and the Effect of Ferrocene Loading ACS Applied Materials & Interfaces 7 9824-9830 , American Chemical Society (ACS) [DOI] [URL]

Liu, L. & Heermann, D. W. (2015) 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. (2015) 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. (2015) Effect of edge pruning on structural controllability and observability of complex networks Scientific Reports 5 18145 , Nature Publishing Group [DOI] [URL]

Meyer, S.; Redlich, M. & Bartelmann, M. (2015) Evolution of linear perturbations in Lema\itre-Tolman-Bondi void models Journal of Cosmology and Astroparticle Physics 2015 053-053 , IOP Publishing [DOI] [URL]

Mohammadzadeh, L.; Goduljan, A.; Juarez, F.; Quaino, P.; Santos, E. & Schmickler, W. (2015) Nanotubes for charge storage -- towards an atomistic model Electrochimica Acta 162 11-16 , Elsevier BV [DOI] [URL]

Mohammadzadeh, L.; Goduljan, A.; Juarez, F.; Quaino, P.; Santos, E. & Schmickler, W. (2015) On the Energetics of Ions in Carbon and Gold Nanotubes ChemPhysChem 17 78-85 , Wiley-Blackwell [DOI] [URL]

Müller, A. L.; Bleith, T.; Roth, T.; Wadepohl, H. & Gade, L. H. (2015) 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. (2015) Sum Rules of Charm C P Asymmetries beyond the SU ( 3 ) F Limit Physical Review Letters 115 , American Physical Society (APS) [DOI] [URL]

Müller, S.; Nierste, U. & Schacht, S. (2015) 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]

Neuer, M.; Mosch, C.; Salk, J.; Siegmund, K.; Kushnarenko, V.; Kombrink, S.; Nau, T. & Wesner, S. (2015) Storage Systems for I/O-Intensive Applications in Computational Chemistry Sustained Simulation Performance 2015, 51-60 , Springer International Publishing [DOI] [URL]

Neuman, T.; Huck, C.; Vogt, J.; Neubrech, F.; Hillenbrand, R.; Aizpurua, J. & Pucci, A. (2015) Importance of Plasmonic Scattering for an Optimal Enhancement of Vibrational Absorption in SEIRA with Linear Metallic Antennas The Journal of Physical Chemistry C 119 26652–26662 , American Chemical Society (ACS) [DOI] [URL]

Neumann, W.; Siehl, H.-U.; Zeller, K.-P.; Berger, S. & Sicker, D. (2015) Eucalyptol aus Eukalyptusöl Chemie in unserer Zeit 49 172–181 , Wiley-Blackwell [DOI] [URL]

Pfaff, U.; Hildebrandt, A.; Korb, M.; Oßwald, S.; Linseis, M.; Schreiter, K.; Spange, S.; Winter, R. F. & Lang, H. (2015) Electronically Strongly Coupled Divinylheterocyclic-Bridged Diruthenium Complexes Chem. Eur. J. 22 783–801 , Wiley-Blackwell [DOI] [URL]

Pfeil, J. (2015) Simulation des Einflusses des Intermediärfilaments auf zelluläre Kraftausübung

Rauhut, G. (2015) Anharmonic Franck–Condon Factors for the X2B1 ← X1A1 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. (2015) Diosgenin aus Yams als Hormonvorstufe Chemie in unserer Zeit , Wiley-Blackwell [DOI] [URL]

Sakong, S.; Naderian, M.; Mathew, K.; Hennig, R. G. & Groß, A. (2015) 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]

Schlag, S.; Henne, V.; Heuer, T.; Meyerhenke, H.; Sanders, P. & Schulz, C. (2015) k-way Hypergraph Partitioning via n-Level Recursive Bisection 2016 Proceedings of the Eighteenth Workshop on Algorithm Engineering and Experiments (ALENEX), , Society for Industrial and Applied Mathematics [DOI] [URL]

Sindlinger, C. P.; Weiß, S.; Schubert, H. & Wesemann, L. (2015) Nickel-Triad Complexes of a Side-on Coordinating Distannene Angew. Chem. Int. Ed. 54 4087–4091 , Wiley-Blackwell [DOI] [URL]

Sindlinger, C. P. & Wesemann, L. (2015) Dimeric platinum–stannylene complexes by twofold ligand transfer from an NHC adduct to an organotin( ii ) hydride Chem. Commun. 51 11421–11424 , Royal Society of Chemistry (RSC) [DOI] [URL]

Stricker, M. & Weygand, D. (2015) Dislocation multiplication mechanisms – Glissile junctions and their role on the plastic deformation at the microscale Acta Materialia 99 130-139 , Elsevier BV [DOI] [URL]

Thom, M.; Rapp, M. & Palm, G. (2015) Efficient Dictionary Learning with Sparseness-Enforcing Projections International Journal of Computer Vision , Springer Science + Business Media [DOI] [URL]

Troost, C. & Berger, T. (2015) 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. & Berger, T. (2015) Process-based simulation of regional agricultural supply functions in Southwestern Germany using farm-level and agent-based models [URL]

Troost, C.; Walter, T. & Berger, T. (2015) 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. (2015) 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. (2015) 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]

Wilcken, R.; Zimmermann, M. O.; Bauer, M. R.; Rutherford, T. J.; Fersht, A. R.; Joerger, A. C. & Boeckler, F. M. (2015) Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere ACS Chemical Biology 10 2725–2732 , American Chemical Society (ACS) [DOI] [URL]

Xie, Z.; Bâldea, I.; Smith, C. E.; Wu, Y. & Frisbie, C. D. (2015) Experimental and Theoretical Analysis of Nanotransport in Oligophenylene Dithiol Junctions as a Function of Molecular Length and Contact Work Function ACS Nano 9 8022-8036 , American Chemical Society (ACS) [DOI] [URL]

Xu, Y.; Rettenmeier, C. A.; Plundrich, G. T.; Wadepohl, H.; Enders, M. & Gade, L. H. (2015) Borane-Bridged Ruthenium Complex Bearing a PNP Ligand: Synthesis and Structural Characterization Organometallics 34 5113–5118 , American Chemical Society (ACS) [DOI] [URL]

Yilmazer, N. D.; Heitel, P.; Schwabe, T. & Korth, M. (2015) Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data Journal of Theoretical and Computational Chemistry 14 1540001 , World Scientific Pub Co Pte Lt [DOI] [URL]

Zörlein, H. (2015) Channel Coding Inspired Contributions to Compressed Sensing [URL]

Zörlein, H. & Bossert, M. (2015) Coherence Optimization and Best Complex Antipodal Spherical Codes IEEE Trans. Signal Process. 63 6606–6615 , Institute of Electrical & Electronics Engineers (IEEE) [DOI] [URL]

2014

Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. (2014) 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]

Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. (2014) Turbulent thermalization process in heavy-ion collisions at ultrarelativistic energies Phys. Rev. D 89 , American Physical Society (APS) [DOI] [URL]

Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. (2014) Universal attractor in a highly occupied non-Abelian plasma Phys. Rev. D 89 , American Physical Society (APS) [DOI] [URL]

Bettinger, H. F. & Müller, M. (2014) 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]

Calzolari, G. & Halbleib-Chiriac, R. (2014) Estimating Stable Factor Models by Indirect Inference SSRN Electronic Journal , Elsevier BV [DOI] [URL]

Drążkowska, J. & Dullemond, C. P. (2014) Can dust coagulation trigger streaming instability? A&A 572 A78 , EDP Sciences [DOI] [URL]

Drążkowska, J.; Windmark, F. & Dullemond, C. P. (2014) Modeling dust growth in protoplanetary disks: The breakthrough case A&A 567 A38 , EDP Sciences [DOI] [URL]

Duarte, R. C. F. & Morrison, A. (2014) 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. (2014) 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. (2014) 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. (2014) 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]

Jentsch, C.; Politis, D. N. & Paparoditis, E. (2014) Block Bootstrap Theory for Multivariate Integrated and Cointegrated Processes Journal of Time Series Analysis 36 416-441 , Wiley-Blackwell [DOI] [URL]

Lutz, B.; Sinner, C.; Bozic, S.; Kondov, I. & Schug, A. (2014) Native structure-based modeling and simulation of biomolecular systems per mouse click BMC Bioinformatics 15 292 , Springer Nature [DOI] [URL]

Meinhardt, H. I. (2014) The Pre-Kernel as a Tractable Solution for Cooperative Games , Springer Berlin Heidelberg [DOI] [URL]

Miteva, T.; Chiang, Y.-C.; Kolorenč, P.; Kuleff, A. I.; Cederbaum, L. S. & Gokhberg, K. (2014) 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. (2014) 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. (2014) Ionization satellites of the ArHe dimer The Journal of Chemical Physics 140 204320 , AIP Publishing [DOI] [URL]

Neubrech, F.; Beck, S.; Glaser, T.; Hentschel, M.; Giessen, H. & Pucci, A. (2014) Spatial Extent of Plasmonic Enhancement of Vibrational Signals in the Infrared ACS Nano 8 6250–6258 , American Chemical Society (ACS) [DOI] [URL]

Redlich, M.; Bolejko, K.; Meyer, S.; Lewis, G. F. & Bartelmann, M. (2014) Probing spatial homogeneity with LTB models: a detailed discussion Astronomy & Astrophysics 570 A63 , EDP Sciences [DOI] [URL]

Victora, A.; Moller, H. M. & Exner, T. E. (2014) 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]

Zimmermann, K.; Lugan, P.; Jörder, F.; Heitz, N.; Schmidt, M.; Bouri, C.; Rodriguez, A. & Buchleitner, A. (2014) Extracting partial decay rates of helium from complex rotation: autoionizing resonances of the one-dimensional configurations Journal of Physics B: Atomic, Molecular and Optical Physics 48 025001 , IOP Publishing [DOI] [URL]

2013

Dračínský, M.; Möller, H. M. & Exner, T. E. (2013) 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. (2013) 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. (2013) 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]

Lutz, B.; Faber, M.; Verma, A.; Klumpp, S. & Schug, A. (2013) Differences between cotranscriptional and free riboswitch folding Nucleic Acids Research 42 2687-2696 , Oxford University Press (OUP) [DOI] [URL]

Meier-Kolthoff, J. P.; Auch, A. F.; Klenk, H.-P. & Göker, M. (2013) 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. (2013) Highly parallelized inference of large genome-based phylogenies Concurrency Computat.: Pract. Exper. 26 1715–1729 , Wiley-Blackwell [DOI] [URL]

Yilmazer, N. D. & Korth, M. (2013) 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]