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bwHPC publications

Note: Please report any publication or published work that have been achieved by using bwHPC resources such as bwUniCluster, bwForCluster, pre-bwForCluster or bwGRiD to publicationsOro8∂bwhpc-c5 de. Thank you.


The following publications have been achieved since end of 2013 by using the bwHPC Clusters (bwUniCluster, bwForClusters, pre bwForClusters, bwGRiD):


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]


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]

Grandl, M.; Rudolf, B.; Sun, Y.; Bechtel, D. F.; Pierik, A. J. & Pammer, F. (2017) Intramolecular N→B Coordination as a Stabilizing Scaffold for uppi-Conjugated Radical Anions with Tunable Redox Potentials Organometallics 36 2527–2535 , American Chemical Society (ACS) [DOI] [URL]

Gratzfeld, D. & Olzmann, M. (2017) Gas-phase standard enthalpies of formation of urea-derived compounds: A quantum-chemical study Chemical Physics Letters 679 219-224 , Elsevier BV [DOI] [URL]

Greule, A.; Marolt, M.; Deubel, D.; Peintner, I.; Zhang, S.; Jessen-Trefzer, C.; Ford, C. D.; Burschel, S.; Li, S.-M.; Friedrich, T.; Merfort, I.; Lüdeke, S.; Bisel, P.; Müller, M.; Paululat, T. & Bechthold, A. (2017) Wide Distribution of Foxicin Biosynthetic Gene Clusters in Streptomyces Strains – An Unusual Secondary Metabolite with Various Properties Frontiers in Microbiology 8 , Frontiers Media SA [DOI] [URL]

Haas, J.; Häckh, M.; Justus, V.; Müller, M. & Lüdeke, S. (2017) Addition of a polyhistidine tag alters the regioselectivity of carbonyl reductase S1 from Candida magnoliae Organic & Biomolecular Chemistry 15 10256-10264 , Royal Society of Chemistry (RSC) [DOI] [URL]

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 (2017) 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] [URL]

Hauenstein, S.; Wood, S. N. & Dormann, C. F. (2017) Computing AIC for black-box models using generalized degrees of freedom: A comparison with cross-validation Communications in Statistics - Simulation and Computation 1-15 , Informa UK Limited [DOI] [URL]

van der Heijden, R.; Lukaseder, T. & Kargl, F. (2017) Analyzing attacks on cooperative adaptive cruise control (CACC) 2017 IEEE Vehicular Networking Conference (VNC), , IEEE [DOI] [URL]

Herrmann, S.; Aydemir, N.; Nägele, F.; Fantauzzi, D.; Jacob, T.; Travas-Sejdic, J. & Streb, C. (2017) Enhanced Capacitive Energy Storage in Polyoxometalate-Doped Polypyrrole Advanced Functional Materials 27 1700881 , Wiley-Blackwell [DOI] [URL]

Hertrampf, J.; Schlücker, E.; Gudat, D. & Niewa, R. (2017) Dissolved Intermediates in Ammonothermal Crystal Growth: Stepwise Condensation of [Ga(NH2)4]- toward GaN Crystal Growth & Design 17 4855-4863 , American Chemical Society (ACS) [DOI] [URL]

Heuer, T. & Schlag, S. (2017) Improving Coarsening Schemes for Hypergraph Partitioning by Exploiting Community Structure - , Schloss Dagstuhl - Leibniz-Zentrum fuer Informatik GmbH, Wadern/Saarbruecken, Germany [DOI] [URL]

Hietzschold, S.; Hillebrandt, S.; Ullrich, F.; Bombsch, J.; Rohnacher, V.; Ma, S.; Liu, W.; Köhn, A.; Jaegermann, W.; Pucci, A.; Kowalsky, W.; Mankel, E.; Beck, S. & Lovrincic, R. (2017) Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity ACS Applied Materials & Interfaces 9 39821–39829 [DOI] [URL]

Hiller, M.; Krieg, S.; Ishikawa, N. & Enders, M. (2017) Ligand-Field Energy Splitting in Lanthanide-Based Single-Molecule Magnets by NMR Spectroscopy Inorganic Chemistry 56 15285-15294 , American Chemical Society (ACS) [DOI] [URL]

Horii, Y.; Kishiue, S.; Damjanović, M.; Katoh, K.; Breedlove, B. K.; Enders, M. & Yamashita, M. (2017) Supramolecular approach for enhancing single-molecule magnet properties of terbium(III)-phthalocyaninato double-decker complexes with crown moieties Chemistry - A European Journal , Wiley-Blackwell [DOI] [URL]

Hübner, O. & Himmel, H.-J. (2017) The Vibrations of V2O4: Matrix Isolation and Quantum Chemical Calculations The Journal of Physical Chemistry A 121 9385-9391 , American Chemical Society (ACS) [DOI]

Hübner, O. & Prof. Dr. Himmel, J. (2017) Multiple Metal–Metal Bond or No Bond? The Electronic Structure of V_2O_2 Angewandte Chemie International Edition 56 12340–12343 [DOI] [URL]

Ignaczak, A.; Nazmutdinov, R.; Goduljan, A.; de Campos Pinto, L. M.; Juarez, F.; Quaino, P.; Belletti, G.; Santos, E. & Schmickler, W. (2017) Oxygen Reduction in Alkaline Media -- a Discussion Electrocatalysis , Springer Nature [DOI] [URL]

Jäger, B.; Salfelder, L.; Worek, M. & Zeppenfeld, D. (2017) Physics opportunities for vector-boson scattering at a future 100 TeV hadron collider Physical Review D 96 , American Physical Society (APS) [DOI]

Jaumann, S. & Roth, K. (2017) Effect of unrepresented model errors on estimated soil hydraulic material properties Hydrology and Earth System Sciences 21 4301 , Copernicus GmbH [DOI]

Jaumann, S. & Roth, K. (2017) Soil hydraulic material properties and subsurface architecture from time-lapse GPR Hydrology and Earth System Sciences Discussions [DOI]

Joachim Grammig, E.-M. K. (2017) A two-step indirect inference approach to estimate the long-run risk asset pricing model Centre for Financial Research (CFR) 86 , ECONSTOR, Centre for Financial Research (CFR) [DOI] [URL]

Jost, E.; Beckers, M. F.; Lutz, T. & Krämer, E. (2017) CFD Study of Trailing Edge Flaps for Load Control on Wind Turbines Notes on Numerical Fluid Mechanics and Multidisciplinary Design, 741-751 , Springer International Publishing [DOI] [URL]

Jost, E.; Fischer, A.; Bangga, G.; Lutz, T. & Krämer, E. (2017) An investigation of unsteady 3-D effects on trailing edge flaps Wind Energy Science 2 241-256 , Copernicus GmbH [DOI] [URL]

Jugert, P.; Leszczensky, L. & Pink, S. (2017) The Effects of Ethnic Minority Adolescents' Ethnic Self-Identification on Friendship Selection Journal of Research on Adolescence , Wiley-Blackwell [DOI] [URL]

Kibler, L. A.; Soliman, K. A.; Plumer, A.; Wildi, C. S.; Bringley, E.; Mueller, J. E. & Jacob, T. (2017) Electrodeposition of Ag Overlayers onto Pt(111): Structural, Electrochemical and Electrocatalytic Properties Electrocatalysis 8 605-615 , Springer Nature [DOI] [URL]

Kim, Y.; Bahoosh, S. G.; Sysoiev, D.; Huhn, T.; Pauly, F. & Scheer, E. (2017) Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions Beilstein Journal of Nanotechnology 8 2606-2614 , Beilstein Institut [DOI] [URL]

Klöckner, J. C.; Cuevas, J. C. & Pauly, F. (2017) Tuning the thermal conductance of molecular junctions with interference effects Physical Review B 96 , American Physical Society (APS) [DOI] [URL]

Klöckner, J. C.; Matt, M.; Nielaba, P.; Pauly, F. & Cuevas, J. C. (2017) Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law Physical Review B 96 , American Physical Society (APS) [DOI] [URL]

Klöckner, J. C.; Siebler, R.; Cuevas, J. C. & Pauly, F. (2017) Thermal conductance and thermoelectric figure of merit of C_60 -based single-molecule junctions: Electrons, phonons, and photons Physical Review B 95 , American Physical Society (APS) [DOI] [URL]

Knaus, H.; Rautenberg, A. & Bange, J. (2017) Model comparison of two different non-hydrostatic formulations for the Navier-Stokes equations simulating wind flow in complex terrain Journal of Wind Engineering and Industrial Aerodynamics 169 290-307 , Elsevier BV [DOI] [URL]

Koglin, S.; Trense, D.; Wink, M.; Sauer-Gürth, H. & Tietze, D. T. (2017) Characterization of a de novo assembled transcriptome of the Common Blackbird (Turdus merula) PeerJ 5 e4045 , PeerJ Inc. [DOI]

Kolář, M. H. & Kubař, T. (2017) Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer The Journal of Physical Chemistry B 121 1520-1532 , American Chemical Society (ACS) [DOI] [URL]

Kolšek, K.; Aponte-Santamaría, C. & Gräter, F. (2017) Accessibility explains preferred thiol-disulfide isomerization in a protein domain Scientific reports 7 9858 , Nature Publishing Group [DOI]

Kondov, I.; Faubert, P. & Müller, C. (2017) Activity and electrochemical stability of a chromium modified nickel catalyst for oxygen reduction reaction Electrochimica Acta 236 260-272 [DOI] [URL]

Korth, M. (2017) Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet Angewandte Chemie International Edition 56 5396-5398 , Wiley-Blackwell [DOI] [URL]

Kramer, N.; Jöst, C.; Mackenroth, A. & Greb, L. (2017) Synthesis of Electron-Rich, Planarized Silicon(IV) Species and a Theoretical Analysis of Dimerizing Aminosilanes Chemistry - A European Journal 23 17764-17774 , Wiley-Blackwell [DOI] [URL]

Kranz, J. J.; Elstner, M.; Aradi, B.; Frauenheim, T.; Lutsker, V.; Garcia, A. D. & Niehaus, T. A. (2017) Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method Journal of Chemical Theory and Computation 13 1737-1747 , American Chemical Society (ACS) [DOI] [URL]

Kratzke, J. & Heuveline, V. (2017) An analytically solvable benchmark problem for fluid-structure interaction with uncertain parameters Preprint Series of the Engineering Mathematics and Computing Lab [DOI]

Kreiß, A.; Mammen, E. & Polonik, W. (2017) Nonparametric inference for continuous-time event counting and link-based dynamic network models Statistics Theory 50 , Cornell University Library [DOI] [URL]

Kubař, T.; Elstner, M.; Popescu, B. & Kleinekathöfer, U. (2017) Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach Journal of Chemical Theory and Computation 13 286-296 , American Chemical Society (ACS) [DOI] [URL]

Kysliak, O.; Schrenk, C. & Schnepf, A. (2017) [Si(SiMe{_3}){_3}]{_2}Ge{_9}-SiMe{_2}-(C{_6}H{_4})-SiMe{_2}-Ge{_9}[Si(SiMe{_3}){_3}]{_2}K\^-: The Connection of Metalloid Clusters via an Organic Linker Inorganic Chemistry 56 9693–9697 [DOI] [URL]

Lamberts, T. & Kästner, J. (2017) Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction The Astrophysical Journal 846 43 , American Astronomical Society [DOI] [URL]

Lamberts, T. & Kästner, J. (2017) Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H_2S → H_2 + HS in the Interstellar Medium The Journal of Physical Chemistry A 121 9736-9741 , American Chemical Society (ACS) [DOI] [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. (2017) Efficient tomography of a quantum many-body system Nature Physics [DOI] [URL]

Lechte, C.; Conway, G. D.; Görler, T.; Tröster-Schmid, C. & the ASDEX Upgrade Team (2017) X mode Doppler reflectometry k-spectral measurements in ASDEX Upgrade: experiments and simulations Plasma Physics and Controlled Fusion 59 075006 , IOP Publishing [DOI] [URL]

Lemke, T. & Peter, C. (2017) Neural Network Based Prediction of Conformational Free Energies - A New Route toward Coarse-Grained Simulation Models Journal of Chemical Theory and Computation 13 6213-6221 , American Chemical Society [DOI] [URL]

Liang, Z.; Damjanović, M.; Kamila, M.; Cosquer, G.; Breedlove, B. K.; Enders, M. & Yamashita, M. (2017) 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 [DOI] [URL]

Lim, J.; Ing, D. J.; Rosskopf, J.; Jeske, J.; Cole, J. H.; Huelga, S. F. & Plenio, M. B. (2017) 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]

Lindauer, M. & Hutter, F. (2017) Warmstarting of Model-based Algorithm Configuration

Lindinger, J. & Rodr\iguez, A. (2017) Multifractal finite-size scaling at the Anderson transition in the unitary symmetry class Physical Review B 96 , American Physical Society (APS) [DOI] [URL]

Lindinger, J. & Rodr\iguez, A. (2017) Multifractality in Fock Space of the Ground State of the Bose-Hubbard Hamiltonian Acta Physica Polonica A 132 1683-1687 , Institute of Physics, Polish Academy of Sciences [DOI] [URL]

Liu, S. P.; Zhao, M.; Gao, W.; Jiang, Q. & Jacob, T. (2017) Theoretical Studies on the CO_2 Reduction to CH_3OH on Cu(211) Electrocatalysis 8 647-656 , Springer Nature [DOI] [URL]

Mairhofer, J. & Gross, J. (2017) Modeling of interfacial properties of multicomponent systems using density gradient theory and PCP-SAFT Fluid Phase Equilibria 439 31-42 , Elsevier BV [DOI] [URL]

Mairhofer, J. & Gross, J. (2017) Numerical aspects of classical density functional theory for one-dimensional vapor-liquid interfaces Fluid Phase Equilibria 444 1-12 , Elsevier BV [DOI] [URL]

Mancera, L. A.; Engstfeld, A. K.; Bensch, A.; Behm, R. J. & Groß, A. (2017) Challenges in bimetallic multilayer structure formation: Pt growth on Cu monolayers on Ru(0001) Physical Chemistry Chemical Physics 19 24100-24114 , Royal Society of Chemistry (RSC) [DOI] [URL]

Marin, R.; Cortez, D.; Lamanna, F.; Pradeepa, M. M.; Leushkin, E.; Julien, P.; Liechti, A.; Halbert, J.; Brüning, T.; Mössinger, K.; Trefzer, T.; Conrad, C.; Kerver, H. N.; Wade, J.; Tschopp, P. & Kaessmann, H. (2017) Convergent origination of a Drosophila-like dosage compensation mechanism in a reptile lineage Genome research 27 1974-1987 , Cold Spring Harbor Lab [DOI]

Märkel, U. & Dolos, K. (2017) 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] [URL]

Markthaler, D.; Gebhardt, J.; Jakobtorweihen, S. & Hansen, N. (2017) Molecular Simulations of Thermodynamic Properties for the System textlessitextgreaterαtextless/itextgreater -Cyclodextrin/Alcohol in Aqueous Solution Chemie Ingenieur Technik 89 1306-1314 [DOI] [URL]

Markthaler, D.; Zeman, J.; Baz, J.; Smiatek, J. & Hansen, N. (2017) Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions The Journal of Physical Chemistry B 121 10674-10688 , American Chemical Society (ACS) [DOI] [URL]

McIntosh, J. R. & Mehring, C. (2017) Modifying response times in the Simon task with transcranial random noise stimulation Scientific Reports 7 , Springer Nature [DOI]

Meinhardt, H. (2017) Applying Lie Group Analysis to a Dynamic Resource Management Problem [URL]

Meinhardt, H. I. (2017) The Pre-Kernel as a Fair Division Rule for Some Cooperative Game Models Contributions to Management Science, 235-266 , Springer International Publishing [DOI] [URL]

Meisner, J.; Lamberts, T. & Kästner, J. (2017) Atom Tunneling in the Water Formation Reaction H_2 + OH → H_2O + H on an Ice Surface ACS Earth and Space Chemistry 1 399-410 , American Chemical Society (ACS) [DOI] [URL]

Meisner, J.; Markmeyer, M. N.; Bohner, M. U. & Kästner, J. (2017) Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory Physical Chemistry Chemical Physics 19 23085-23094 , Royal Society of Chemistry (RSC) [DOI] [URL]

Mercadante, D.; Wagner, J. A.; Aramburu, I. V.; Lemke, E. A. & Gräter, F. (2017) Sampling Long-versus Short-Range Interactions Defines the Ability of Force Fields To Reproduce the Dynamics of Intrinsically Disordered Proteins Journal of chemical theory and computation 13 3964-3974 , ACS Publications [DOI]

Meyer, D. M.-A.; Kuiper, R.; Kley, W.; Johnston, K. G. & Vorobyov, E. (2017) Forming spectroscopic massive protobinaries by disc fragmentation Monthly Notices of the Royal Astronomical Society 473 3615-3637 , Oxford University Press (OUP) [DOI] [URL]

Meyer, S. & Bartelmann, M. (2017) Linear perturbations in spherically symmetric dust cosmologies including a cosmological constant Journal of Cosmology and Astroparticle Physics 2017 025-025 , IOP Publishing [DOI] [URL]

Mirzaei, A.; Kumar, A.; Leventhal, D.; Mallet, N.; Aertsen, A.; Berke, J. & Schmidt, R. (2017) Sensorimotor Processing in the Basal Ganglia Leads to Transient Beta Oscillations during Behavior The Journal of Neuroscience 37 11220-11232 , Society for Neuroscience [DOI]

Mishra, N. K.; Jain, A.; Peter, C. & Verma, S. (2017) Combining Experimental and Simulation Techniques to Understand Morphology Control in Pentapeptide Nanostructures The Journal of Physical Chemistry B 121 8155-8161 [DOI]

Mohammadzadeh, L.; Goduljan, A.; Juarez, F.; Quaino, P.; Santos, E. & Schmickler, W. (2017) Intercalation of Ions into Nanotubes for Energy Storage -- A Theoretical Study Advances in Electrochemical Sciences and Engineering, 247-269 , Wiley-VCH Verlag GmbH & Co. KGaA [DOI] [URL]

Müller, T.; Dullenkopf, A.; Habisreuther, P.; Zarzalis, N.; Sänger, A.; Jakobs, T. & Kolb, T. (2017) Influence of Nozzle Design Upon the Primary Jet Breakup of High-Viscosity Fuels for Entrained Flow Gasification Volume 3: Coal, Biomass and Alternative Fuelsmathsemicolon Cycle Innovationsmathsemicolon Electric Powermathsemicolon Industrial and Cogeneration Applicationsmathsemicolon Organic Rankine Cycle Power Systems, , ASME [DOI] [URL]

Na, S.; Bauß, A.; Langenmaier, M. & Koslowski, T. (2017) Thermodynamic integration network study of electron transfer: from proteins to aggregates Physical Chemistry Chemical Physics 19 18938-18947 , Royal Society of Chemistry (RSC) [DOI] [URL]

Neubrech, F.; Huck, C.; Weber, K.; Pucci, A. & Giessen, H. (2017) Surface-enhanced infrared spectroscopy using resonant nanoantennas Chemical reviews 117 5110-5145 , ACS Publications [DOI]

Nickolaus, J.; Imbrich, D. A.; Schlindwein, S. H.; Geyer, A. H.; Nieger, M. & Gudat, D. (2017) Phosphenium Hydride Reduction of [(cod)MX_2] (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]

Nickolaus, J.; Schlindwein, S. H.; Nieger, M. & Gudat, D. (2017) N-Heterocyclic Phosphenium Dihalido-Aurates: On the Borderline between Classical Coordination Compounds and Ion Pairs Zeitschrift für anorganische und allgemeine Chemie 643 1849-1854 , Wiley-Blackwell [DOI] [URL]

Oßwald, S.; Breimaier, S.; Linseis, M. & Winter, R. F. (2017) Polyelectrochromic Vinyl Ruthenium-Modified Tritylium Dyes Organometallics 36 1993-2003 , American Chemical Society (ACS) [DOI] [URL]

Park, K. (2017) Amplification of large scale magnetic fields in a decaying MHD system Physical Review D 96 , American Physical Society (APS) [DOI]

Pelzer, P.; Horstmann, H. & Kuner, T. (2017) Ultrastructural and Functional Properties of a Giant Synapse Driving the Piriform Cortex to Mediodorsal Thalamus Projection Frontiers in synaptic neuroscience 9 3 , Frontiers [DOI]

Petrenko, T. & Rauhut, G. (2017) A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X^2B_1 ← X^1A_1 Photoelectron Spectrum of Difluoromethane Journal of Chemical Theory and Computation 13 5515-5527 , American Chemical Society (ACS) [DOI] [URL]

Petrenko, T. & Rauhut, G. (2017) A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems The Journal of Chemical Physics 146 124101 , AIP Publishing [DOI] [URL]

Pink, S. (2017) Fertility and social interaction - a simulation approach [URL]

Plessow, P. N. & Studt, F. (2017) Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations ACS Catalysis 7 7987-7994 , American Chemical Society (ACS) [DOI] [URL]

Pojtinger, S.; Dohm, O. S. & Thorwarth, D. (2017) Optimal orientation for ionization chambers in MRgRT reference dosimetry Current Directions in Biomedical Engineering 3 , Walter de Gruyter GmbH [DOI]

Puebla, R.; Casanova, J. & Plenio, M. B. (2017) Magnetic field fluctuations analysis for the ion trap implementation of the quantum Rabi model in the deep strong coupling regime Journal of Modern Optics 603-611 , Informa UK Limited [DOI] [URL]

Puebla, R.; Hwang, M.-J.; Casanova, J. & Plenio, M. B. (2017) Probing the Dynamics of a Superradiant Quantum Phase Transition with a Single Trapped Ion Physical Review Letters 118 , American Physical Society (APS) [DOI] [URL]

Puebla, R.; Hwang, M.-J.; Casanova, J. & Plenio, M. B. (2017) Protected ultrastrong coupling regime of the two-photon quantum Rabi model with trapped ions Physical Review A 95 , American Physical Society (APS) [DOI] [URL]

Puebla, R.; Nigmatullin, R.; Mehlstäubler, T. E. & Plenio, M. B. (2017) Fokker-Planck formalism approach to Kibble-Zurek scaling laws and nonequilibrium dynamics Physical Review B: Condensed Matter and Materials Physics 95 [DOI] [URL]

Putzu, M.; Kara, S.; Afonin, S.; Grage, S. L.; Bordessa, A.; Chaume, G.; Brigaud, T.; Ulrich, A. S. & Kubař, T. (2017) Structural Behavior of the Peptaibol Harzianin HK VI in a DMPC Bilayer: Insights from MD Simulations Biophysical Journal 112 2602-2614 , Elsevier BV [DOI] [URL]

Richling, S.; Baumann, M. & Heuveline, V. (2017) Proceedings of the 3rd bwHPC-Symposium: Heidelberg 2016 , heiBOOKS [DOI] [URL]

Richter, S.; Pojtinger, S.; Mönnich, D.; Dohm, O. S. & Thorwarth, D. (2017) Influence of a transverse magnetic field on the dose deposited by a 6 MV linear accelerator Current Directions in Biomedical Engineering 3 , Walter de Gruyter GmbH [DOI]

van Rijn, J. N. & Hutter, F. (2017) Hyperparameter Importance Across Datasets

Ringenberg, M. R.; Schwilk, M.; Wittkamp, F.; Apfel, U.-P. & Kaim, W. (2017) Organometallic Fe-Fe Interactions: Beyond Common Metal-Metal Bonds and Inverse Mixed-Valent Charge Transfer Chemistry - A European Journal 23 1770-1774 , Wiley-Blackwell [DOI] [URL]

Ringenberg, M. R.; Wittkamp, F.; Apfel, U.-P. & Kaim, W. (2017) Redox Induced Configurational Isomerization of Bisphosphine–Tricarbonyliron(I) Complexes and the Difference a Ferrocene Makes Inorganic Chemistry 56 7501-7511 [DOI] [URL]

Roth, S.; Präg, A.; Wechsler, C.; Marolt, M.; Ferlaino, S.; Lüdeke, S.; Sandon, N.; Wetzl, D.; Iding, H.; Wirz, B. & Müller, M. (2017) Extended Catalytic Scope of a Well-Known Enzyme: Asymmetric Reduction of Iminium Substrates by Glucose Dehydrogenase ChemBioChem 18 1703-1706 , Wiley-Blackwell [DOI] [URL]

Roy, S. & Kästner, J. (2017) 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 [DOI] [URL]

Sakong, S.; Fischer, J. M.; Mahlberg, D.; Behm, R. J. & Groß, A. (2017) Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes Electrocatalysis , Springer Nature [DOI] [URL]

Sakong, S. & Groß, A. (2017) Methanol Oxidation on Pt(111) from First-Principles in Heterogeneous and Electrocatalysis Electrocatalysis , Springer Nature [DOI] [URL]

dos Santos Comprido, L. N.; Klein, J. E. M. N.; Knizia, G.; Kästner, J. & Hashmi, A. S. K. (2017) On the Accessible Reaction Channels of Vinyl Gold(I) Species: uppi- and upsigma-Pathways Chemistry - A European Journal 23 10901-10905 , Wiley-Blackwell [DOI] [URL]

Scheurer, M.; Brisker-Klaiman, D. & Dreuw, A. (2017) Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg^2+-Promoted Proton Transfer The Journal of Physical Chemistry B 121 10457–10466 [DOI] [URL]

Schiefer, J.; Niederbühl, A.; Pernice, V.; Lennartz, C.; LeVan, P.; Henning, J. & Rotter, S. (2017) From Correlation to Causation: Estimation of Effective Connectivity from Continuous Brain Signals based on Zero-Lag Covariance

Schmidt, S. B.; Kempe, F.; Brügner, O.; Walter, M. & Sommer, M. (2017) Alkyl-substituted spiropyrans: electronic effects, model compounds and synthesis of aliphatic main-chain copolymers Polymer Chemistry 8 5407-5414 , Royal Society of Chemistry (RSC) [DOI]

Schmidtobreick, A. M. (2017) Parallel Asynchronous Matrix Multiplication for a Distributed Pipelined Neural Network [DOI] [URL]

Schmitt, S.; Gefen, Tuviaand Stürner, F. M.; Unden, T.; Wolff, G.; Müller, C.; Scheuer, J.; Naydenov, B.; Markham, M.; Pezzagna, S.; Meijer, J.; Schwarz, I.; Plenio, M.; Retzker, A.; McGuinness, L. P. & Jelezko, F. (2017) Submillihertz magnetic spectroscopy performed with a nanoscale quantum sensor Science 356 [DOI] [URL]

Schneider, J.; Sindlinger, C. P.; Eichele, K.; Schubert, H. & Wesemann, L. (2017) Low-Valent Lead Hydride and Its Extreme Low-Field ^1H NMR Chemical Shift Journal of the American Chemical Society 139 6542-6545 , American Chemical Society (ACS) [DOI] [URL]

Schoch, N.; Engelhardt, S.; Simone, R. D.; Wolf, I. & Heuveline, V. (2017) High Performance Computing for Cognition-Guided Cardiac Surgery: Soft Tissue Simulation for Mitral Valve Reconstruction in Knowledge-Based Surgery Assistance Modeling, Simulation and Optimization of Complex Processes HPSC 2015, 205-221 , Springer International Publishing [DOI] [URL]

Schoch, N. & Heuveline, V. (2017) Towards Cognition-Guided Patient-Specific FEM-Based Cardiac Surgery Simulation Functional Imaging and Modelling of the Heart, 115-126 , Springer International Publishing [DOI] [URL]

Schönweiz, S.; Heiland, M.; Anjass, M.; Jacob, T.; Rau, S. & Streb, C. (2017) Experimental and Theoretical Investigation of the Light-Driven Hydrogen Evolution by Polyoxometalate-Photosensitizer Dyads Chemistry - A European Journal 23 15370-15376 , Wiley-Blackwell [DOI] [URL]

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]


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]

Huck, C.; Vogt, J.; Neuman, T.; Nagao, T.; Hillenbrand, R.; Aizpurua, J.; Pucci, A. & Neubrech, F. (2016) Strong coupling between phonon-polaritons and plasmonic nanorods Optics Express 24 25528 , The Optical Society [DOI] [URL]

Ignaczak, A.; Nazmutdinov, R.; Goduljan, A.; de Campos Pinto, L. M.; Juarez, F.; Quaino, P.; Santos, E. & Schmickler, W. (2016) A scenario for oxygen reduction in alkaline media Nano Energy 26 558-564 , Elsevier BV [DOI] [URL]

Irmler, P. & Winter, R. F. (2016) Complexes trans-Pt(BODIPY)X(PEt_3)_2: excitation energy-dependent fluorescence and phosphorescence emissions, oxygen sensing and photocatalysis Dalton Trans. 45 10420-10434 , Royal Society of Chemistry (RSC) [DOI] [URL]

Ivanov, I. V.; Leitritz, M. A.; Norrenberg, L. A.; Völker, M.; Dynowski, M.; Ueffing, M. & Dietter, J. (2016) Human Vision–Motivated Algorithm Allows Consistent Retinal Vessel Classification Based on Local Color Contrast for Advancing General Diagnostic Exams Investigative Opthalmology & Visual Science 57 731 , Association for Research in Vision and Ophthalmology (ARVO) [DOI] [URL]

Joachim Grammig, J. S. (2016) Consumption-Based Asset Pricing with Rare Disaster Risk - A Simulated Method of Moments Approach Centre for Financial Research (CFR) 60 , ECONSTOR, Centre for Financial Research (CFR) [DOI] [URL]

Kanschat, G. & Lorca, J. P. L. (2016) A weakly penalized discontinuous Galerkin method for radiation in dense, scattering media Computational Methods in Applied Mathematics 16 563-577 , De Gruyter [DOI]

Kanthasamy, K.; Ring, M.; Nettelroth, D.; Tegenkamp, C.; Butenschön, H.; Pauly, F. & Pfnür, H. (2016) Charge Transport through Ferrocene 1, 1'-Diamine Single-Molecule Junctions Small 12 4849-4856 , Wiley-Blackwell [DOI] [URL]

Karimi, M. A.; Bahoosh, S. G.; Herz, M.; Hayakawa, R.; Pauly, F. & Scheer, E. (2016) Shot Noise of 1,4-Benzenedithiol Single-Molecule Junctions Nano Lett. 16 1803–1807 , American Chemical Society (ACS) [DOI] [URL]

Karimi, M. A.; Bahoosh, S. G.; Valášek, M.; Bürkle, M.; Mayor, M.; Pauly, F. & Scheer, E. (2016) Identification of the current path for a conductive molecular wire on a tripodal platform Nanoscale 8 10582-10590 , Royal Society of Chemistry (RSC) [DOI] [URL]

Kautt, A. F.; Machado-Schiaffino, G. & Meyer, A. (2016) Multispecies Outcomes of Sympatric Speciation after Admixture with the Source Population in Two Radiations of Nicaraguan Crater Lake Cichlids PLOS Genetics In: Payseur, B. A. (ed.) 12 e1006157 , Public Library of Science (PLoS) [DOI] [URL]

Kautt, A. F.; Machado-Schiaffino, G.; Torres-Dowdall, J. & Meyer, A. (2016) Incipient sympatric speciation in Midas cichlid fish from the youngest and one of the smallest crater lakes in Nicaragua due to differential use of the benthic and limnetic habitats? Ecology and Evolution 6 5342-5357 , Wiley-Blackwell [DOI] [URL]

Kavembe, G. D.; Kautt, A. F.; Machado-Schiaffino, G. & Meyer, A. (2016) Eco-morphological differentiation in Lake Magadi tilapia, an extremophile cichlid fish living in hot, alkaline and hypersaline lakes in East Africa Molecular Ecology 25 1610-1625 , Wiley-Blackwell [DOI] [URL]

Kenzler, S.; Schrenk, C. & Schnepf, A. (2016) Au_108S_24(PPh_3)_16: A Highly Symmetric Nanoscale Gold Cluster Confirms the General Concept of Metalloid Clusters Angewandte Chemie International Edition 56 393–396 [DOI] [URL]

Kenzler, S.; Schrenk, C. & Schnepf, A. (2016) 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. (2016) Chlorophyll Chemie in unserer Zeit 50 260–274 , Wiley-Blackwell [DOI] [URL]

Klöckner, J. C.; Bürkle, M.; Cuevas, J. C. & Pauly, F. (2016) Length dependence of the thermal conductance of alkane-based single-molecule junctions: Anab initiostudy Physical Review B 94 , American Physical Society (APS) [DOI] [URL]

Krämer, C.; Leingang, S.; Hübner, O.; Kaifer, E.; Wadepohl, H. & Himmel, H.-J. (2016) Construction of copper chains with new fluorescent guanidino-functionalized naphthyridine ligands Dalton Trans. 45 16966-16983 , Royal Society of Chemistry (RSC) [DOI] [URL]

Kranz, J. J. & Elstner, M. (2016) 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. (2016) Ring Enlargement of Three-Membered Boron Heterocycles upon Reaction with Organic pi 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. (2016) 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. (2016) In vitro flow assessment: from PC-MRI to computational fluid dynamics including fluid-structure interaction Medical Imaging 2016: Physics of Medical Imaging, 9783 97835C [DOI]

Krishnamoorthy, A. N.; Zeman, J.; Holm, C. & Smiatek, J. (2016) Preferential solvation and ion association properties in aqueous dimethyl sulfoxide solutions Phys. Chem. Chem. Phys. 18 31312-31322 , Royal Society of Chemistry (RSC) [DOI] [URL]

Kukharenko, O.; Sawade, K.; Steuer, J. & Peter, C. (2016) Using Dimensionality Reduction to Systematically Expand Conformational Sampling of Intrinsically Disordered Peptides Journal of chemical theory and computation 12 4726-4734 , ACS Publications [DOI]

Kysliak, O.; Schrenk, C. & Schnepf, A. (2016) Der größte metalloide Cluster der 14. Gruppe, Ge_18[Si(SiMe_3)_3]_6: eine Zwischenstufe auf dem Weg zu elementarem Germanium Angew. Chem. 128 3270–3274 , Wiley-Blackwell [DOI] [URL]

Kysliak, O.; Schrenk, C. & Schnepf, A. (2016) Reactivity of [Ge_9lbraceSi(SiMe_3)_3rbrace_3]^-Towards Transition-Metal M^2+ Cations: Coordination and Redox Chemistry Chemistry - A European Journal 22 18787-18793 , Wiley-Blackwell [DOI] [URL]

Kysliak, O.; Schrenk, C. & Schnepf, A. (2016) The Largest Metalloid Group 14 Cluster, Ge_18 [Si(SiMe_3)_3]_6 : An Intermediate on the Way to Elemental Germanium Angewandte Chemie International Edition 55 3216-3219 , Wiley-Blackwell [DOI] [URL]

Lambertsen, M. & Vogelsang, W. (2016) Drell-Yan lepton angular distributions in perturbative QCD Physical Review D 93 , American Physical Society (APS) [DOI] [URL]

Lambertsen, M. & Vogelsang, W. (2016) Drell-Yan lepton angular distributions in perturbative QCD [URL]

Lehwald, P.; Fuchs, O.; Nafie, L. A.; Müller, M. & Lüdeke, S. (2016) Substrate-Determined Diastereoselectivity in an Enzymatic Carboligation ChemBioChem 17 1207–1210 , Wiley-Blackwell [DOI] [URL]

Lerche, V.; Voss, A. & Nagler, M. (2016) How many trials are required for parameter estimation in diffusion modeling? A comparison of different optimization criteria Behavior Research Methods 49 513-537 , Springer Nature [DOI] [URL]

Leszczensky, L. (2016) Tell Me Who Your Friends Are? Disentangling the Interplay of Young Immigrants' Host Country Identification and Their Friendships with Natives [URL]

Leszczensky, L. & Pink, S. (2016) Intra- and Inter-group Friendship Choices of Christian, Muslim, and Non-religious Youth in Germany European Sociological Review jcw049 , Oxford University Press (OUP) [DOI] [URL]

Lin, X.; Evers, F. & Groß, A. (2016) First-principles study of the structure of water layers on flat and stepped Pb electrodes Beilstein Journal of Nanotechnology 7 533-543 , Beilstein Institut [DOI] [URL]

Lin, X.; Gossenberger, F. & Groß, A. (2016) Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles Industrial & Engineering Chemistry Research 55 11107-11113 , American Chemical Society (ACS) [DOI] [URL]

Lu, C.; Stock, G. & Knecht, V. (2016) Mechanisms for allosteric activation of protease DegS by ligand binding and oligomerization as revealed from molecular dynamics simulations Proteins: Structure, Function, and Bioinformatics 84 1690-1705 , Wiley-Blackwell [DOI] [URL]

Maur, S.; Stsepankou, D. & Hesser, J. (2016) CT auto-calibration by consistent contours 2016 IEEE Nuclear Science Symposium, Medical Imaging Conference and Room-Temperature Semiconductor Detector Workshop (NSS/MIC/RTSD), 1-7 , IEEE [DOI] [URL]

Meyer, D. M.-A.; Mignone, A.; Kuiper, R.; Raga, A. C. & Kley, W. (2016) Bow shock nebulae of hot massive stars in a magnetized medium Monthly Notices of the Royal Astronomical Society 464 3229-3248 , Oxford University Press (OUP) [DOI] [URL]

Meyer, D. M.-A.; Vorobyov, E. I.; Kuiper, R. & Kley, W. (2016) On the existence of accretion-driven bursts in massive star formation Monthly Notices of the Royal Astronomical Society: Letters 464 L90-L94 , Oxford University Press (OUP) [DOI]

Mohammadzadeh, L.; Quaino, P. & Schmickler, W. (2016) Interactions of anions and cations in carbon nanotubes Faraday Discuss. 193 415-426 , Royal Society of Chemistry (RSC) [DOI] [URL]

Mukherjee, V.; Montangero, S. & Fazio, R. (2016) Local shortcut to adiabaticity for quantum many-body systems Physical Review A 93 [DOI] [URL]

Müller, T.; Habisreuther, P.; Zarzalis, N.; Sänger, A.; Jakobs, T. & Kolb, T. (2016) 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. (2016) 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]

Naderian, M. & Groß, A. (2016) From single molecules to water networks: Dynamics of water adsorption on Pt(111) The Journal of Chemical Physics 145 094703 , AIP Publishing [DOI] [URL]

Nakata, K.; Siehl, H.-U.; Maas, G. & Fujio, M. (2016) 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]

Natterer, A.; Adhikari, B. & Fyta, M. (2016) Complexes of carbene-functionalized diamondoids and metal atoms: Electronic properties Journal of Organometallic Chemistry 815 [DOI] [URL]

Neuer, M.; Salk, J.; Berger, H.; Focht, E.; Mosch, C.; Siegmund, K.; Kushnarenko, V.; Kombrink, S. & Wesner, S. (2016) Motivation and Implementation of a Dynamic Remote Storage System for I/O Demanding HPC Applications Lecture Notes in Computer Science, 616-626 , Springer International Publishing [DOI] [URL]

Ostrowski, L.; Ziegler, B. & Rauhut, G. (2016) Tensor decomposition in potential energy surface representations The Journal of Chemical Physics 145 104103 , AIP Publishing [DOI] [URL]

Pichler, T.; Dalmonte, M.; Rico, E.; Zoller, P. & Montangero, S. (2016) Real-Time Dynamics in U(1) Lattice Gauge Theories with Tensor Networks Physical Review X 6 [DOI] [URL]

Plöger, J.; Mueller, J. E.; Jacob, T. & Anton, J. (2016) Theoretical Studies on the Adsorption of 1-Butyl-3-methyl-imidazolium-hexafluorophosphate (BMI/PF_6) on Au(100) Surfaces Topics in Catalysis 59 792-801 , Springer Nature [DOI] [URL]

Puebla, R.; Casanova, J. & Plenio, M. B. (2016) A robust scheme for the implementation of the quantum Rabi model in trapped ions New Journal of Physics 18 113039 , IOP Publishing [DOI] [URL]

Puebla, R.; Hwang, M.-J. & Plenio, M. B. (2016) Excited-state quantum phase transition in the Rabi model Physical Review A 94 , American Physical Society (APS) [DOI] [URL]

Puidokait, M.; Graefe, J.; Sehl, A.; Steinke, K.; Siehl, H.-U.; Zeller, K.-P.; Sicker, D. & Berger, S. (2016) γ-Conicein und Coniin aus Geflecktem Schierling Chemie in unserer Zeit 50 382–391 , Wiley-Blackwell [DOI] [URL]

Ray, P.; Dohm, S.; Husch, T.; Schütter, C.; Persson, K. A.; Balducci, A.; Kirchner, B. & Korth, M. (2016) Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors The Journal of Physical Chemistry C 120 12325-12336 , American Chemical Society (ACS) [DOI] [URL]

Rettenmeier, C. A.; Wadepohl, H. & Gade, L. H. (2016) 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. (2016) Steviosid aus Süßkraut Chemie in unserer Zeit 50 198–208 , Wiley-Blackwell [DOI] [URL]

Roman, T. & Groß, A. (2016) Polymorphism of Water in Two Dimensions The Journal of Physical Chemistry C 120 13649-13655 , American Chemical Society (ACS) [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. (2016) Exome sequencing of geographically diverse barley landraces and wild relatives gives insights into environmental adaptation Nat Genet , Springer Nature [DOI] [URL]

Safieldeen, B. T. (2016) Quantum state tomography using purified matrix product states

Sahasranamam, A.; Vlachos, I.; Aertsen, A. & Kumar, A. (2016) Dynamical state of the network determines the efficacy of single neuron properties in shaping the network activity Scientific Reports 6 , Springer Nature [DOI] [URL]

Sakong, S.; Forster-Tonigold, K. & Groß, A. (2016) The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles The Journal of Chemical Physics 144 194701 , AIP Publishing [DOI] [URL]

Sakong, S. & Groß, A. (2016) The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111) ACS Catalysis 6 5575-5586 , American Chemical Society (ACS) [DOI] [URL]

Schäfer, S.; Köppe, R. & Roesky, P. W. (2016) Investigations of the Nature of Zn^II-Si^II Bonds Chemistry - A European Journal 22 7127-7133 , Wiley-Blackwell [DOI] [URL]

Scheerer, S.; Linseis, M.; Wuttke, E.; Weickert, S.; Drescher, M.; Tröppner, O.; Ivanović-Burmazović, I.; Irmler, A.; Pauly, F. & Winter, R. F. (2016) Redox-Active Tetraruthenium Macrocycles Built from 1, 4-Divinylphenylene-Bridged Diruthenium Complexes Chemistry - A European Journal 22 9574-9590 , Wiley-Blackwell [DOI] [URL]

Schubert, I.; Huck, C.; Kröber, P.; Neubrech, F.; Pucci, A.; Toimil-Molares, M. E.; Trautmann, C. & Vogt, J. (2016) Porous Gold Nanowires: Plasmonic Response and Surface-Enhanced Infrared Absorption Advanced Optical Materials 4 1838–1845 , Wiley-Blackwell [DOI] [URL]

Schütter, C.; Husch, T.; Viswanathan, V.; Passerini, S.; Balducci, A. & Korth, M. (2016) Rational design of new electrolyte materials for electrochemical double layer capacitors Journal of Power Sources 326 541-548 , Elsevier BV [DOI] [URL]

Selg, C.; Geißler, D.; Sicker, D.; Siehl, H.-U.; Zeller, K.-P. & Berger, S. (2016) Mit der Eberesche vom Heimatlied zur Frühstücksmagarine Chemie in unserer Zeit 50 102–113 , Wiley-Blackwell [DOI] [URL]

Siflinger, B. (2016) The Effects of a Universal Child Care Reform on Child Health -- Evidence from Sweden German Economic Association 43 , ECONSTOR [DOI] [URL]

Silvi, P.; Morigi, G.; Calarco, T. & Montangero, S. (2016) Crossover from Classical to Quantum Kibble-Zurek Scaling Physical Review Letters 116 [DOI] [URL]

Single, F.; Horstmann, B. & Latz, A. (2016) Dynamics and morphology of solid electrolyte interphase (SEI) Phys. Chem. Chem. Phys. 18 17810-17814 , Royal Society of Chemistry (RSC) [DOI] [URL]

Sivaraman, G.; Amorim, R.; Scheicher, R. & Fyta, M. (2016) Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing Nanotechnology [DOI] [URL]

Sivaraman, G.; de Souza, F. A. L.; Amorim, R. G.; Scopel, W. L.; Fyta, M. & Scheicher, R. H. (2016) Electronic Transport along Hybrid MoS2 Monolayers The Journal of Physical Chemistry C 120 23389-23396 , American Chemical Society (ACS) [DOI] [URL]

Song, L. & Kästner, J. (2016) Formation of the prebiotic molecule NH_2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations Phys. Chem. Chem. Phys. 18 29278–29285 , Royal Society of Chemistry (RSC) [DOI] [URL]

Spahn, C.; Herrmannsdörfer, F.; Kuner, T. & Heilemann, M. (2016) Temporal accumulation analysis provides simplified artifact-free analysis of membrane-protein nanoclusters Nature methods 13 963 , Nature Publishing Group [DOI]

Spallek, T.; Heß, O.; Meermann-Zimmermann, M.; Meermann, C.; Klimpel, M. G.; Estler, F.; Schneider, D.; Scherer, W.; Tafipolsky, M.; Törnroos, K. W.; Maichle-Mössmer, C.; Sirsch, P. & Anwander, R. (2016) Synthesis and structural diversity of trivalent rare-earth metal diisopropylamide complexes Dalton Trans. 45 13750-13765 , Royal Society of Chemistry (RSC) [DOI] [URL]

Spreider, P. A.; Haydl, D. A. M.; Heinrich, M. & Breit, P. D. B. (2016) Rhodium-Catalyzed Diastereoselective Cyclization of Allenyl-Sulfonylcarbamates: A Stereodivergent Approach to 1,3-Aminoalcohol Derivatives Angewandte Chemie International Edition 55 15569–15573 [DOI] [URL]

Troost, C. (2016) Mikrosimulation landwirtschaftlicher Produktion auf der Schwäbischen Alb [URL]

Troost, C. & Berger, T. (2016) Advances in probabilistic and parallel agent-based simulation: Modelling climate change adaptation in agriculture [URL]

Troost, C. & Berger, T. (2016) Simulating structural change in agriculture: Modelling farming households and farm succession [URL]

Uhlemann, F. & Schnepf, A. (2016) IPr_3Si_3Cl_5^+: A Highly Reactive Cation with Silanide Character Chemistry - A European Journal 22 10748-10753 , Wiley-Blackwell [DOI] [URL]

Venkataramani, V.; Herrmannsdörfer, F.; Heilemann, M. & Kuner, T. (2016) SuReSim: simulating localization microscopy experiments from ground truth models Nature methods 13 319 , Nature Publishing Group [DOI]

Wacker, C. (2016) Image Formation in Electron Microscopes at Low Energies [URL]

Wagner, R.; Korth, M.; Streipert, B.; Kasnatscheew, J.; Gallus, D. R.; Brox, S.; Amereller, M.; Cekic-Laskovic, I. & Winter, M. (2016) Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells ACS Applied Materials & Interfaces 8 30871-30878 , American Chemical Society (ACS) [DOI] [URL]

Wagner, R.; Streipert, B.; Kraft, V.; Jiménez, A. R.; Röser, S.; Kasnatscheew, J.; Gallus, D. R.; Börner, M.; Mayer, C.; Arlinghaus, H. F.; Korth, M.; Amereller, M.; Cekic-Laskovic, I. & Winter, M. (2016) Counterintuitive Role of Magnesium Salts as Effective Electrolyte Additives for High Voltage Lithium-Ion Batteries Advanced Materials Interfaces 3 1600096 , Wiley-Blackwell [DOI] [URL]

Walter, M.; Moseler, M. & Pastewka, L. (2016) Offset-corrected \ensuremath{\Delta}-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids Physical Review B 94 041112 , American Physical Society [DOI] [URL]

Weidler, D. & Gross, J. (2016) Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes Industrial & Engineering Chemistry Research 55 12123-12132 , American Chemical Society (ACS) [DOI] [URL]

Weiland, L.; Hulpus, I.; Ponzetto, S. P. & Dietz, L. (2016) Understanding the Message of Images with Knowledge Base Traversals Proceedings of the 2016 ACM International Conference on the Theory of Information Retrieval, 199-208 [DOI]

Wentrup, C.; Regimbald-Krnel, M. J.; Müller, D. & Comba, P. (2016) A Thermally Populated, Perpendicularly Twisted Alkene Triplet Diradical Angewandte Chemie International Edition 55 14600-14605 , Wiley-Blackwell [DOI] [URL]

Werner, A. H.; Jaschke, D.; Silvi, P.; Kliesch, M.; Calarco, T. & Eisert, J. ans Montangero, S. (2016) Positive Tensor Network Approach for Simulating Open Quantum Many-Body Systems Physical Review Letters 116 [DOI] [URL]

Wilson, L. E.; Hassenrück, C.; Winter, R. F.; White, A. J. P.; Albrecht, T. & Long, N. J. (2016) Functionalised Biferrocene Systems towards Molecular Electronics European Journal of Inorganic Chemistry 2017 496-504 , Wiley-Blackwell [DOI] [URL]

Wuttke, E.; Fink, D.; Anders, P.; Hoyt, A.-L. M.; Polit, W.; Linseis, M. & Winter, R. F. (2016) Homo- and heterobimetallic 1, 4-divinylphenylene- and naphthalene-1, 8-divinyl-bridged diruthenium, diosmium and ruthenium osmium complexes Journal of Organometallic Chemistry 821 4-18 , Elsevier BV [DOI] [URL]

Yilmazer, N. & Korth, M. (2016) Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods International Journal of Molecular Sciences 17 742 , MDPI AG [DOI] [URL]

Yilmazer, N. D. & Korth, M. (2016) Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design Current Medicinal Chemistry 23 2101-2111 , Bentham Science Publishers Ltd. [DOI] [URL]

Zhao, X.; Li, Q.; Yu, T.; Yang, M.; Fink, K. & Shen, X. (2016) Carbon incorporation effects and reaction mechanism of FeOCl cathode materials for chloride ion batteries Scientific Reports 6 19448 , Nature Publishing Group [DOI] [URL]

Ziegler, B. & Rauhut, G. (2016) Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions The Journal of Chemical Physics 144 114114 , AIP Publishing [DOI] [URL]

Zimmermann, M. O. & Boeckler, F. M. (2016) Targeting the protein backbone with aryl halides: systematic comparison of halogen bonding and pi&cdots;pi interactions using N-methylacetamide Med. Chem. Commun. 7 500-505 , Royal Society of Chemistry (RSC) [DOI] [URL]

Zimmermann, M. O.; Lange, A.; Zahn, S.; Exner, T. E. & Boeckler, F. M. (2016) Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine Journal of Chemical Information and Modeling 56 1373-1383 , American Chemical Society (ACS) [DOI] [URL]


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]

Arleth, N.; Gamer, M. T.; Köppe, R.; Pushkarevsky, N. A.; Konchenko, S. N.; Fleischmann, M.; Bodensteiner, M.; Scheer, M. & Roesky, P. W. (2015) The approach to 4d/4f-polyphosphides Chem. Sci. 6 7179-7184 , Royal Society of Chemistry (RSC) [DOI] [URL]

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]

Bâldea, I. (2015) Counterintuitive issues in the charge transport through molecular junctions Phys. Chem. Chem. Phys. 17 31260-31269 , Royal Society of Chemistry (RSC) [DOI] [URL]

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]

Bâldea, I.; Xie, Z. & Frisbie, C. D. (2015) Uncovering a law of corresponding states for electron tunneling in molecular junctions Nanoscale 7 10465-10471 , Royal Society of Chemistry (RSC) [DOI] [URL]

Bashir, A.; Heck, A.; Narita, A.; Feng, X.; Nefedov, A.; Rohwerder, M.; Müllen, K.; Elstner, M. & Wöll, C. (2015) Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts Phys. Chem. Chem. Phys. 17 21988-21996 , Royal Society of Chemistry (RSC) [DOI] [URL]

Bayerschen, E.; Stricker, M.; Wulfinghoff, S.; Weygand, D. & Böhlke, T. (2015) Equivalent plastic strain gradient plasticity with grain boundary hardening and comparison to discrete dislocation dynamics Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science 471 20150388 , The Royal Society [DOI] [URL]

Berger, T. (2015) Adaptation of farm-households to increasing climate variability in Ethiopia: Bioeconomic modeling of innovation diffusion and policy interventions [URL]

Berges, J.; Boguslavski, K.; Schlichting, S. & Venugopalan, R. (2015) Universality Far from Equilibrium: From Superfluid Bose Gases to Heavy-Ion Collisions Physical Review Letters 114 , American Physical Society (APS) [DOI] [URL]

Bostanov, V. (2015) Multivariate assessment of event-related potentials with the t-CWT method BMC Neuroscience 16 , Springer Nature [DOI] [URL]

Bujan, A. F.; Aertsen, A. & Kumar, A. (2015) 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]

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]


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]


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]