@article{MuwongeSchiefeleSsenyongaetal.2017, author = {Muwonge, Charles Magoba and Schiefele, Ulrich and Ssenyonga, Joseph and Kibedi, Henry}, title = {Determinants of persistence among science teacher-trainees}, series = {ournal of science teacher education : official journal of the Association for Science Teacher Education (ASTE)}, volume = {28}, journal = {ournal of science teacher education : official journal of the Association for Science Teacher Education (ASTE)}, publisher = {Taylor \& Francis}, address = {Abingdon}, issn = {1046-560X}, doi = {10.1080/1046560X.2017.1379860}, pages = {522 -- 548}, year = {2017}, abstract = {Grounded in the expectancy-value and hope theories, the present study was conducted to examine the extent to which self-efficacy, task value, and academic hope predict persistence among science teacher-trainees in Uganda. The sample consisted of 278 undergrad- uate science teacher-trainees selected from a large public university in northern Uganda. Data were collected using several scales from the modified Motivated Strategies for Learning Questionnaire, Academic Hope Scale, and College Persistence Questionnaire and analyzed using structural equation modeling. Task value and aca- demic hope significantly predicted students' persistence. Academic hope made a greater contribution to students' persistence compared to task value. The combined effect of task value and academic hope did not make any significant contribution to students' persistence. The study highlights the need to strengthen students' hopeful think- ing and task value in order to increase their chances of completing their studies. Implications of the study findings for educational practice and for the training of science teacher-trainees are elaborated in the article.}, language = {en} } @article{HoffmannSchulzHankeAlbaetal.2017, author = {Hoffmann, Mathias and Schulz-Hanke, Maximilian and Alba, Juana Garcia and Jurisch, Nicole and Hagemann, Ulrike and Sachs, Torsten and Sommer, Michael and Augustin, J{\"u}rgen}, title = {A simple calculation algorithm to separate high-resolution CH4 flux measurements into ebullition- and diffusion-derived components}, series = {Atmospheric measurement techniques : an interactive open access journal of the European Geosciences Union}, volume = {10}, journal = {Atmospheric measurement techniques : an interactive open access journal of the European Geosciences Union}, number = {1}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {1867-1381}, doi = {10.5194/amt-10-109-2017}, pages = {109 -- 118}, year = {2017}, abstract = {Processes driving the production, transformation and transport of methane (CH4 / in wetland ecosystems are highly complex. We present a simple calculation algorithm to separate open-water CH4 fluxes measured with automatic chambers into diffusion-and ebullition-derived components. This helps to reveal underlying dynamics, to identify potential environmental drivers and, thus, to calculate reliable CH4 emission estimates. The flux separation is based on identification of ebullition-related sudden concentration changes during single measurements. Therefore, a variable ebullition filter is applied, using the lower and upper quartile and the interquartile range (IQR). Automation of data processing is achieved by using an established R script, adjusted for the purpose of CH4 flux calculation. The algorithm was validated by performing a laboratory experiment and tested using flux measurement data (July to September 2013) from a former fen grassland site, which converted into a shallow lake as a result of rewetting. Ebullition and diffusion contributed equally (46 and 55 \%) to total CH4 emissions, which is comparable to ratios given in the literature. Moreover, the separation algorithm revealed a concealed shift in the diurnal trend of diffusive fluxes throughout the measurement period. The water temperature gradient was identified as one of the major drivers of diffusive CH4 emissions, whereas no significant driver was found in the case of erratic CH4 ebullition events.}, language = {en} } @article{ShainyanBelyakovSigolaevetal.2017, author = {Shainyan, Bagrat A. and Belyakov, Alexander V. and Sigolaev, Yurii F. and Khramov, Alexander N. and Kleinpeter, Erich}, title = {Molecular Structure and Conformational Analysis of 1-Phenyl-1-X-1-Silacyclohexanes (X = F, Cl) by Electron Diffraction, Low-Temperature NMR, and Quantum Chemical Calculations}, series = {The journal of organic chemistry}, volume = {82}, journal = {The journal of organic chemistry}, number = {1}, publisher = {American Chemical Society}, address = {Washington}, issn = {0022-3263}, doi = {10.1021/acs.joc.6b02538}, pages = {461 -- 470}, year = {2017}, abstract = {The molecular structure and conformational preferences of 1-phenyl-1-X-1-silacyclohexanes C5H10Si(Ph,X) (X = F (3), Cl (4)) were studied by gas-phase electron diffraction, low-temperature NMR spectroscopy, and high-level quantum chemical calculations. In the gas phase only three (3) and two (4) stable conformers differing in the axial or equatorial location of the phenyl group and the angle of rotation about the Si-C-ph bond (axi and axo denote the Ph group lying in or out of the X-Si-C-ph plane) contribute to the equilibrium. In 3 the ratio Ph-eq:Ph-axo:Ph-axi is 40(12):55(24):5 and 64:20:16 by experiment and theory, respectively. In 4 the ratio Ph-eq:Ph-axo is 79(15):21(15) and 71:29 by experiment and theory (M06-2X calculations), respectively. The gas-phase electron diffraction parameters are in good agreement with those obtained from theory at the M06-2X/aug-ccPVTZ and MP2/aug-cc-pVTZ levels. Unlike the case for M06-2X, MP2 calculations indicate that 3-Ph-eq conformer lies 0.5 kcal/mol higher than the 3-Ph-axo, conformer. As follows from QTAIM analysis, the phenyl group is more stable when it is located in the axial position but produces destabilization of the silacyclohexane ring: By low temperature NMR spectroscopy the six-membered ring interconversion could be frozen, at 103 K and the present conformational equilibria of 3 and 4 could be determined. The ratio of the conformers is 3-Ph-eq:3-Ph-ax = (75-77):(23-25) and 4-Ph-eq:4-Ph-ax = 82:18.}, language = {en} } @article{MartinezGarzonKwiatekBohnhoffetal.2017, author = {Mart{\´i}nez-Garz{\´o}n, Patricia and Kwiatek, Grzegorz and Bohnhoff, Marco and Dresen, Georg}, title = {Volumetric components in the earthquake source related to fluid injection and stress state}, series = {Geophysical research letters}, volume = {44}, journal = {Geophysical research letters}, number = {2}, publisher = {American Geophysical Union}, address = {Washington}, issn = {0094-8276}, doi = {10.1002/2016GL071963}, pages = {800 -- 809}, year = {2017}, abstract = {We investigate source processes of fluid-induced seismicity from The Geysers geothermal reservoir in California to determine their relation with hydraulic operations and improve the corresponding seismic hazard estimates. Analysis of 869 well-constrained full moment tensors (M-w 0.8-3.5) reveals significant non-double-couple components (>25\%) for about 65\% of the events. Volumetric deformation is governed by cumulative injection rates with larger non-double-couple components observed near the wells and during high injection periods. Source mechanisms are magnitude dependent and vary significantly between faulting regimes. Normal faulting events (M-w<2) reveal substantial volumetric components indicating dilatancy in contrast to strike-slip events that have a dominant double-couple source. Volumetric components indicating closure of cracks in the source region are mostly found for reverse faulting events with M-w>2.5. Our results imply that source processes and magnitudes of fluid-induced seismic events are strongly affected by the hydraulic operations, the reservoir stress state, and the faulting regime.}, language = {en} } @article{LecourieuxKappelPierietal.2017, author = {Lecourieux, Fatma and Kappel, Christian and Pieri, Philippe and Charon, Justine and Pillet, Jeremy and Hilbert, Ghislaine and Renaud, Christel and Gomes, Eric and Delrot, Serge and Lecourieux, David}, title = {Dissecting the Biochemical and Transcriptomic Effects of a Locally Applied Heat Treatment on Developing Cabernet Sauvignon Grape Berries}, series = {Frontiers in plant science}, volume = {8}, journal = {Frontiers in plant science}, publisher = {Frontiers Research Foundation}, address = {Lausanne}, issn = {1664-462X}, doi = {10.3389/fpls.2017.00053}, pages = {23}, year = {2017}, abstract = {Reproductive development of grapevine and berry composition are both strongly influenced by temperature. To date, the molecular mechanisms involved in grapevine berries response to high temperatures are poorly understood. Unlike recent data that addressed the effects on berry development of elevated temperatures applied at the whole plant level, the present work particularly focuses on the fruit responses triggered by direct exposure to heat treatment (HT). In the context of climate change, this work focusing on temperature effect at the microclimate level is of particular interest as it can help to better understand the consequences of leaf removal (a common viticultural practice) on berry development. HT (+8 degrees C) was locally applied to clusters from Cabernet Sauvignon fruiting cuttings at three different developmental stages (middle green, veraison and middle ripening). Samples were collected 1, 7, and 14 days after treatment and used for metabolic and transcriptomic analyses. The results showed dramatic and specific biochemical and transcriptomic changes in heat exposed berries, depending on the developmental stage and the stress duration. When applied at the herbaceous stage, HT delayed the onset of veraison. Heating also strongly altered the berry concentration of amino acids and organic acids (e.g., phenylalanine, raminobutyric acid and malate) and decreased the anthocyanin content at maturity. These physiological alterations could be partly explained by the deep remodeling of transcriptome in heated berries. More than 7000 genes were deregulated in at least one of the nine experimental conditions. The most affected processes belong to the categories "stress responses," protein metabolism" and "secondary metabolism," highlighting the intrinsic capacity of grape berries to perceive HT and to build adaptive responses. Additionally, important changes in processes related to "transport," "hormone" and "cell wall" might contribute to the postponing of veraison. Finally, opposite effects depending on heating duration were observed for genes encoding enzymes of the general phenylpropanoid pathway, suggesting that the HI induced decrease in anthocyanin content may result from a combination of transcript abundance and product degradation.}, language = {en} } @article{HildebrandLaschewskyPaechetal.2017, author = {Hildebrand, Viet and Laschewsky, Andre and P{\"a}ch, Michael and M{\"u}ller-Buschbaum, Peter and Papadakis, Christine M.}, title = {Effect of the zwitterion structure on the thermo-responsive behaviour of poly(sulfobetaine methacrylates)}, series = {Polymer Chemistry}, volume = {8}, journal = {Polymer Chemistry}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1759-9954}, doi = {10.1039/c6py01220e}, pages = {310 -- 322}, year = {2017}, abstract = {A series of new sulfobetaine methacrylates, including nitrogen-containing saturated heterocycles, was synthesised by systematically varying the substituents of the zwitterionic group. Radical polymerisation via the RAFT (reversible addition-fragmentation chain transfer) method in trifluoroethanol proceeded smoothly and was well controlled, yielding polymers with predictable molar masses. Molar mass analysis and control of the end-group fidelity were facilitated by end-group labeling with a fluorescent dye. The polymers showed distinct thermo-responsive behaviour of the UCST (upper critical solution temperature) type in an aqueous solution, which could not be simply correlated to their molecular structure via an incremental analysis of the hydrophilic and hydrophobic elements incorporated within them. Increasing the spacer length separating the ammonium and the sulfonate groups of the zwitterion moiety from three to four carbons increased the phase transition temperatures markedly, whereas increasing the length of the spacer separating the ammonium group and the carboxylate ester group on the backbone from two to three carbons provoked the opposite effect. Moreover, the phase transition temperatures of the analogous polyzwitterions decreased in the order dimethylammonio > morpholinio > piperidinio alkanesulfonates. In addition to the basic effect of the polymers' precise molecular structure, the concentration and the molar mass dependence of the phase transition temperatures were studied. Furthermore, we investigated the influence of added low molar mass salts on the aqueous-phase behaviour for sodium chloride and sodium bromide as well as sodium and ammonium sulfate. The strong effects evolved in a complex way with the salt concentration. The strength of these effects depended on the nature of the anion added, increasing in the order sulfate < chloride < bromide, thus following the empirical Hofmeister series. In contrast, no significant differences were observed when changing the cation, i.e. when adding sodium or ammonium sulfate.}, language = {en} } @misc{HoogenboomSchlaad2017, author = {Hoogenboom, Richard and Schlaad, Helmut}, title = {Thermoresponsive poly(2-oxazoline)s, polypeptoids, and polypeptides}, series = {Polymer Chemistry}, volume = {8}, journal = {Polymer Chemistry}, number = {1}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1759-9954}, doi = {10.1039/c6py01320a}, pages = {24 -- 40}, year = {2017}, abstract = {This review covers the recent advances in the emerging field of thermoresponsive polyamides or polymeric amides, i.e., poly(2-oxazoline)s, polypeptoids, and polypeptides, with a specific focus on structure-thermoresponsive property relationships, self-assembly, and applications.}, language = {en} } @article{SchuermannBald2017, author = {Sch{\"u}rmann, Robin Mathis and Bald, Ilko}, title = {Real-time monitoring of plasmon induced dissociative electron transfer to the potential DNA radiosensitizer 8-bromoadenine}, series = {Nanoscale}, volume = {9}, journal = {Nanoscale}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {2040-3364}, doi = {10.1039/c6nr08695k}, pages = {1951 -- 1955}, year = {2017}, abstract = {The excitation of localized surface plasmons in noble metal nanoparticles (NPs) results in different nanoscale effects such as electric field enhancement, the generation of hot electrons and a temperature increase close to the NP surface. These effects are typically exploited in diverse fields such as surface-enhanced Raman scattering (SERS), NP catalysis and photothermal therapy (PTT). Halogenated nucleobases are applied as radiosensitizers in conventional radiation cancer therapy due to their high reactivity towards secondary electrons. Here, we use SERS to study the transformation of 8-bromoadenine ((8Br)A) into adenine on the surface of Au and AgNPs upon irradiation with a low-power continuous wave laser at 532, 633 and 785 nm, respectively. The dissociation of (8Br)A is ascribed to a hot-electron transfer reaction and the underlying kinetics are carefully explored. The reaction proceeds within seconds or even milliseconds. Similar dissociation reactions might also occur with other electrophilic molecules, which must be considered in the interpretation of respective SERS spectra. Furthermore, we suggest that hot-electron transfer induced dissociation of radiosensitizers such as (8Br)A can be applied in the future in PTT to enhance the damage of tumor tissue upon irradiation.}, language = {en} } @article{GereckeEdlichGiulbudagianetal.2017, author = {Gerecke, Christian and Edlich, Alexander and Giulbudagian, Michael and Schumacher, Fabian and Zhang, Nan and Said, Andre and Yealland, Guy and Lohan, Silke B. and Neumann, Falko and Meinke, Martina C. and Ma, Nan and Calderon, Marcelo and Hedtrich, Sarah and Schaefer-Korting, Monika and Kleuser, Burkhard}, title = {Biocompatibility and characterization of polyglycerol-based thermoresponsive nanogels designed as novel drug-delivery systems and their intracellular localization in keratinocytes}, series = {Nanotoxicology}, volume = {11}, journal = {Nanotoxicology}, publisher = {Routledge, Taylor \& Francis Group}, address = {Abingdon}, issn = {1743-5390}, doi = {10.1080/17435390.2017.1292371}, pages = {267 -- 277}, year = {2017}, abstract = {Novel nanogels that possess the capacity to change their physico-chemical properties in response to external stimuli are promising drug-delivery candidates for the treatment of severe skin diseases. As thermoresponsive nanogels (tNGs) are capable of enhancing penetration through biological barriers such as the stratum corneum and are taken up by keratinocytes of human skin, potential adverse consequences of their exposure must be elucidated. In this study, tNGs were synthesized from dendritic polyglycerol (dPG) and two thermoresponsive polymers. tNG_dPG_tPG are the combination of dPG with poly(glycidyl methyl ether-co-ethyl glycidyl ether) (p(GME-co-EGE)) and tNG_dPG_pNIPAM the one with poly(N-isopropylacrylamide) (pNIPAM). Both thermoresponsive nanogels are able to incorporate high amounts of dexamethasone and tacrolimus, drugs used in the treatment of severe skin diseases. Cellular uptake, intracellular localization and the toxicological properties of the tNGs were comprehensively characterized in primary normal human keratinocytes (NHK) and in spontaneously transformed aneuploid immortal keratinocyte cell line from adult human skin (HaCaT). Laser scanning confocal microscopy revealed fluorescently labeled tNGs entered into the cells and localized predominantly within lysosomal compartments. MTT assay, comet assay and carboxy-H2DCFDA assay, demonstrated neither cytotoxic or genotoxic effects, nor any induction of reactive oxygen species of the tNGs in keratinocytes. In addition, both tNGs were devoid of eye irritation potential as shown by bovine corneal opacity and permeability (BCOP) test and red blood cell (RBC) hemolysis assay. Therefore, our study provides evidence that tNGs are locally well tolerated and underlines their potential for cutaneous drug delivery.}, language = {en} } @article{LorenzSaalfrank2017, author = {Lorenz, U. and Saalfrank, Peter}, title = {A novel system-bath Hamiltonian for vibration-phonon coupling}, series = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature}, volume = {482}, journal = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature}, publisher = {Elsevier Science}, address = {Amsterdam}, issn = {0301-0104}, doi = {10.1016/j.chemphys.2016.06.004}, pages = {69 -- 80}, year = {2017}, abstract = {We present a rigorous method to set up a system-bath Hamiltonian for the coupling of adsorbate vibrations (the system) to surface phonons (the bath). The Hamiltonian is straightforward to derive and exact up to second order in the environment coordinates, thus capable of treating one- and two-phonon contributions to vibration-phonon coupling. The construction of the Hamiltonian uses orthogonal coordinates for system and bath modes, is based on an embedded cluster approach, and generalizes previous Hamiltonians of a similar type, but avoids several (additional) approximations. While the parametrization of the full Hamiltonian is in principle feasible by a first principles quantum mechanical treatment, here we adopt in the spirit of a QM/MM model a combination of density functional theory ("QM", for the system) and a semiempirical forcefield ("MM", for the bath). We apply the Hamiltonian to a fully H-covered Si(100)-(2 × 1) surface, using Fermi's Golden Rule to obtain vibrational relaxation rates of various H-Si bending modes of this system. As in earlier work it is found that the relaxation is dominated by two-phonon contributions because of an energy gap between the Si-H bending modes and the Si phonon bands. We obtain vibrational lifetimes (of the first excited state) on the order of 2 ps at K. The lifetimes depend only little on the type of bending mode (symmetric vs. antisymmetric, parallel vs. perpendicular to the Si2H2 dimers). They decrease by a factor of about two when heating the surface to 300 K. We also study isotope effects by replacing adsorbed H atoms by deuterium, D. The Si-D bending modes are shifted into the Si phonon band of the solid, opening up one-phonon decay channels and reducing the lifetimes to few hundred fs.}, language = {en} } @article{KehlmaierBarlowHastingsetal.2017, author = {Kehlmaier, Christian and Barlow, Axel and Hastings, Alexander K. and Vamberger, Melita and Paijmans, Johanna L. A. and Steadman, David W. and Albury, Nancy A. and Franz, Richard and Hofreiter, Michael and Fritz, Uwe}, title = {Tropical ancient DNA reveals relationships of the extinct bahamian giant tortoise Chelonoidis alburyorum}, series = {Proceedings of the Royal Society of London : Series B, Biological sciences}, volume = {284}, journal = {Proceedings of the Royal Society of London : Series B, Biological sciences}, publisher = {The Royal Society}, address = {London}, issn = {0962-8452}, doi = {10.1098/rspb.2016.2235}, pages = {8}, year = {2017}, abstract = {Ancient DNA of extinct species from the Pleistocene and Holocene has provided valuable evolutionary insights. However, these are largely restricted to mammals and high latitudes because DNA preservation in warm climates is typically poor. In the tropics and subtropics, non-avian reptiles constitute a significant part of the fauna and little is known about the genetics of the many extinct reptiles from tropical islands. We have reconstructed the near-complete mitochondrial genome of an extinct giant tortoise from the Bahamas (Chelonoidis alburyorum) using an approximately 1000-year-old humerus from a water-filled sinkhole (blue hole) on Great Abaco Island. Phylogenetic and molecular clock analyses place this extinct species as closely related to Galapagos (C. niger complex) and Chaco tortoises (C. chilensis), and provide evidence for repeated overseas dispersal in this tortoise group. The ancestors of extant Chelonoidis species arrived in South America from Africa only after the opening of the Atlantic Ocean and dispersed from there to the Caribbean and the Galapagos Islands. Our results also suggest that the anoxic, thermally buffered environment of blue holes may enhance DNA preservation, and thus are opening a window for better understanding evolution and population history of extinct tropical species, which would likely still exist without human impact.}, language = {en} } @article{MyachykovChapmanFischer2017, author = {Myachykov, Andriy and Chapman, Ashley J. and Fischer, Martin H.}, title = {Cross-representational interactions}, series = {Frontiers in psychology}, volume = {7}, journal = {Frontiers in psychology}, publisher = {Frontiers Research Foundation}, address = {Lausanne}, issn = {1664-1078}, pages = {7}, year = {2017}, abstract = {A crucial question facing cognitive science concerns the nature of conceptual representations as well as the constraints on the interactions between them. One specific question we address in this paper is what makes cross-representational interplay possible? We offer two distinct theoretical scenarios: according to the first scenario, co-activated knowledge representations interact with the help of an interface established between them via congruent activation in a mediating third-party general cognitive mechanism, e.g., attention. According to the second scenario, co-activated knowledge representations interact due to an overlap between their features, for example when they share a magnitude component. First, we make a case for cross representational interplay based on grounded and situated theories of cognition. Second, we discuss interface-based interactions between distinct (i.e., non-overlapping) knowledge representations. Third, we discuss how co-activated representations may share their architecture via partial overlap. Finally, we outline constraints regarding the flexibility of these proposed mechanisms.}, language = {en} } @article{SchimkaLomadzeRabeetal.2017, author = {Schimka, Selina and Lomadze, Nino and Rabe, Maren and Kopyshev, Alexey and Lehmann, Maren and von Klitzing, Regine and Rumyantsev, Artem M. and Kramarenko, Elena Yu. and Santer, Svetlana}, title = {Photosensitive microgels containing azobenzene surfactants of different charges}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {19}, journal = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c6cp04555c}, pages = {108 -- 117}, year = {2017}, abstract = {We report on light sensitive microgel particles that can change their volume reversibly in response to illumination with light of different wavelengths. To make the anionic microgels photosensitive we add surfactants with a positively charged polyamine head group and an azobenzene containing tail. Upon illumination, azobenzene undergoes a reversible photo-isomerization reaction from a trans- to a cis-state accompanied by a change in the hydrophobicity of the surfactant. Depending on the isomerization state, the surfactant molecules are either accommodated within the microgel (trans- state) resulting in its shrinkage or desorbed back into water (cis-isomer) letting the microgel swell. We have studied three surfactants differing in the number of amino groups, so that the number of charges of the surfactant head varies between 1 and 3. We have found experimentally and theoretically that the surfactant concentration needed for microgel compaction increases with decreasing number of charges of the head group. Utilization of polyamine azobenzene containing surfactants for the light triggered remote control of the microgel size opens up a possibility for applications of light responsive microgels as drug carriers in biology and medicine.}, language = {en} } @article{vonKlitzingStehlPogrzebaetal.2017, author = {von Klitzing, Regine and Stehl, Dimitrij and Pogrzeba, Tobias and Schoma{\"a}cker, Reinhard and Minullina, Renata and Panchal, Abhishek and Konnova, Svetlana and Fakhrullin, Rawil and Koetz, Joachim and Moehwald, Helmuth and Lvov, Yuri}, title = {Halloysites Stabilized Emulsions for Hydroformylation of Long Chain Olefins}, series = {Advanced materials interfaces}, volume = {4}, journal = {Advanced materials interfaces}, number = {1}, publisher = {Wiley}, address = {Hoboken}, issn = {2196-7350}, doi = {10.1002/admi.201600435}, pages = {8}, year = {2017}, abstract = {Halloysites as tubular alumosilicates are introduced as inexpensive natural nanoparticles to form and stabilize oil-water emulsions. This stabilized emulsion is shown to enable efficient interfacial catalytic reactions. Yield, selectivity, and product separation can be tremendously enhanced, e.g., for the hydroformylation reaction of dodecene to tridecanal. In perspective, this type of formulation may be used for oil spill dispersions. The key elements of the described formulations are clay nanotubes (halloysites) which are highly anisometric, can be filled by helper molecules, and are abundantly available in thousands of tons, making this technology scalable for industrial applications.}, language = {en} } @article{RaatzWeikl2017, author = {Raatz, Michael and Weikl, Thomas R.}, title = {Membrane Tubulation by Elongated and Patchy Nanoparticles}, series = {Advanced materials interfaces}, volume = {4}, journal = {Advanced materials interfaces}, number = {1}, publisher = {Wiley}, address = {Hoboken}, issn = {2196-7350}, doi = {10.1002/admi.201600325}, pages = {8}, year = {2017}, abstract = {Advances in nanotechnology lead to an increasing interest in how nanoparticles interact with biomembranes. Nanoparticles are wrapped spontaneously by biomembranes if the adhesive interactions between the particles and membranes compensate for the cost of membrane bending. In the last years, the cooperative wrapping of spherical nanoparticles in membrane tubules has been observed in experiments and simulations. For spherical nanoparticles, the stability of the particle-filled membrane tubules strongly depends on the range of the adhesive particle-membrane interactions. In this article, it is shown via modeling and energy minimization that elongated and patchy particles are wrapped cooperatively in membrane tubules that are highly stable for all ranges of the particle-membrane interactions, compared to individual wrapping of the particles. The cooperative wrapping of linear chains of elongated or patchy particles in membrane tubules may thus provide an efficient route to induce membrane tubulation, or to store such particles in membranes.}, language = {en} } @article{SahleGereckeKleuseretal.2017, author = {Sahle, Fitsum Feleke and Gerecke, Christian and Kleuser, Burkhard and Bodmeier, Roland}, title = {Formulation and comparative in vitro evaluation of various dexamethasone-loaded pH-sensitive polymeric nanoparticles intended for dermal applications}, series = {International Journal of Pharmaceutics}, volume = {516}, journal = {International Journal of Pharmaceutics}, number = {1-2}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0378-5173}, doi = {10.1016/j.ijpharm.2016.11.029}, pages = {21 -- 31}, year = {2017}, abstract = {pH-sensitive nanoparticles have a great potential for dermal and transfollicular drug delivery. In this study, pH-sensitive, dexamethasone-loaded Eudragit (R) L 100, Eudragit (R) L 100-55, Eudragit (R) S 100, HPMCP-50, HPMCP-55 and cellulose acetate phthalate nanoparticles were prepared by nanoprecipitation and characterized. The pH-dependent swelling, erosion, dissolution and drug release kinetics were investigated in vitro using dynamic light scattering and Franz diffusion cells, respectively. Their toxicity potential was assessed by the ROS and MTT assays. 100-700 nm nanoparticles with high drug loading and entrapment efficiency were obtained. The nanoparticles bear no toxicity potential. Cellulose phthalates nanoparticles were more sensitive to pH than acrylates nanoparticles. They dissolved in 10 mM pH 7.5 buffer and released > 80\% of the drug within 7 h. The acrylate nanoparticles dissolved in 40 mM pH 7.5 buffer and released 65-70\% of the drug within 7 h. The nanoparticles remained intact in 10 and 40 mM pH 6.0 buffers (HPMCP nanoparticles dissolved in 40 mM pH 6.0 buffer) and released slowly. The nanoparticles properties could be modulated by blending the different polymers. In conclusion, various pH-sensitive nanoparticles that could release differently on the skin surface and dissolve and release in the hair follicles were obtained.}, language = {en} } @article{GouletHanssensUtechtMutrucetal.2017, author = {Goulet-Hanssens, Alexis and Utecht, Manuel and Mutruc, Dragos and Titov, Evgenii and Schwarz, Jutta and Grubert, Lutz and Bleger, David and Saalfrank, Peter and Hecht, Stefan}, title = {Electrocatalytic Z -> E Isomerization of Azobenzenes}, series = {Journal of the American Chemical Society}, volume = {139}, journal = {Journal of the American Chemical Society}, number = {1}, publisher = {American Chemical Society}, address = {Washington}, issn = {0002-7863}, doi = {10.1021/jacs.6b10822}, pages = {335 -- 341}, year = {2017}, abstract = {A variety of azobenzenes were synthesized to study the behavior of their E and Z isomers upon electrochemical reduction. Our results show that the radical anion of the Z isomer is able to rapidly isomerize to the corresponding E configured counterpart with a dramatically enhanced rate as compared to the neutral species. Due to a subsequent electron transfer from the formed E radical anion to the neutral Z starting material the overall transformation is catalytic in electrons; i.e., a substoichiometric amount of reduced species can isomerize the entire mixture. This pathway greatly increases the efficiency of (photo)switching while also allowing one to reach photostationary state compositions that are not restricted to the spectral separation of the individual azobenzene isomers and their quantum yields. In addition, activating this radical isomerization pathway with photoelectron transfer agents allows us to override the intrinsic properties of an azobenzene species by triggering the reverse isomerization direction (Z -> E) by the same wavelength of light, which normally triggers E -> Z isomerization. The behavior we report appears to be general, implying that the metastable isomer of a photoswitch can be isomerized to the more stable one catalytically upon reduction, permitting the optimization of azobenzene switching in new as well as indirect ways.}, language = {en} } @article{SafdariCherstvyChechkinetal.2017, author = {Safdari, Hadiseh and Cherstvy, Andrey G. and Chechkin, Aleksei V. and Bodrova, Anna and Metzler, Ralf}, title = {Aging underdamped scaled Brownian motion}, series = {Physical review : E, Statistical, nonlinear and soft matter physics}, volume = {95}, journal = {Physical review : E, Statistical, nonlinear and soft matter physics}, publisher = {American Physical Society}, address = {College Park}, issn = {2470-0045}, doi = {10.1103/PhysRevE.95.012120}, pages = {15}, year = {2017}, abstract = {We investigate both analytically and by computer simulations the ensemble- and time-averaged, nonergodic, and aging properties of massive particles diffusing in a medium with a time dependent diffusivity. We call this stochastic diffusion process the (aging) underdamped scaled Brownian motion (UDSBM). We demonstrate how the mean squared displacement (MSD) and the time-averaged MSD of UDSBM are affected by the inertial term in the Langevin equation, both at short, intermediate, and even long diffusion times. In particular, we quantify the ballistic regime for the MSD and the time-averaged MSD as well as the spread of individual time-averaged MSD trajectories. One of the main effects we observe is that, both for the MSD and the time-averaged MSD, for superdiffusive UDSBM the ballistic regime is much shorter than for ordinary Brownian motion. In contrast, for subdiffusive UDSBM, the ballistic region extends to much longer diffusion times. Therefore, particular care needs to be taken under what conditions the overdamped limit indeed provides a correct description, even in the long time limit. We also analyze to what extent ergodicity in the Boltzmann-Khinchin sense in this nonstationary system is broken, both for subdiffusive and superdiffusive UDSBM. Finally, the limiting case of ultraslow UDSBM is considered, with a mixed logarithmic and power-law dependence of the ensemble-and time-averaged MSDs of the particles. In the limit of strong aging, remarkably, the ordinary UDSBM and the ultraslow UDSBM behave similarly in the short time ballistic limit. The approaches developed here open ways for considering other stochastic processes under physically important conditions when a finite particle mass and aging in the system cannot be neglected.}, language = {en} } @article{GongKlumpp2017, author = {Gong, Chen Chris and Klumpp, Stefan}, title = {Modeling sRNA-Regulated Plasmid Maintenance}, series = {PLoS one}, volume = {12}, journal = {PLoS one}, publisher = {PLoS}, address = {San Fransisco}, issn = {1932-6203}, doi = {10.1371/journal.pone.0169703}, pages = {19}, year = {2017}, abstract = {We study a theoretical model for the toxin-antitoxin (hok/sok) mechanism for plasmid maintenance in bacteria. Toxin-antitoxin systems enforce the maintenance of a plasmid through post-segregational killing of cells that have lost the plasmid. Key to their function is the tight regulation of expression of a protein toxin by an sRNA antitoxin. Here, we focus on the nonlinear nature of the regulatory circuit dynamics of the toxin-antitoxin mechanism. The mechanism relies on a transient increase in protein concentration rather than on the steady state of the genetic circuit. Through a systematic analysis of the parameter dependence of this transient increase, we confirm some known design features of this system and identify new ones: for an efficient toxin-antitoxin mechanism, the synthesis rate of the toxin's mRNA template should be lower that of the sRNA antitoxin, the mRNA template should be more stable than the sRNA antitoxin, and the mRNA-sRNA complex should be more stable than the sRNA antitoxin. Moreover, a short half-life of the protein toxin is also beneficial to the function of the toxin-antitoxin system. In addition, we study a therapeutic scenario in which a competitor mRNA is introduced to sequester the sRNA antitoxin, causing the toxic protein to be expressed.}, language = {en} } @misc{KocyanWilandSzymanska2017, author = {Kocyan, Alexander and Wiland-Szymanska, Justyna}, title = {A new name and a new combination for Friedmannia nom. illeg. (Hypoxidaceae)}, series = {Phytotaxa : a rapid international journal for accelerating the publication of botanical taxonomy}, volume = {291}, journal = {Phytotaxa : a rapid international journal for accelerating the publication of botanical taxonomy}, number = {3}, publisher = {Magnolia Press}, address = {Auckland}, issn = {1179-3155}, doi = {10.11646/phytotaxa.291.3.10}, pages = {239 -- 239}, year = {2017}, abstract = {Recently, Kocyan \& Wiland-Szymańska (2016) have published a thorough research article on one of the outstanding members of the family Hypoxidaceae on the Seychelles, which resulted in the raise of a new genus (Friedmannia Kocyan \& Wiland-Szymańska 2016: 60) to accommodate the former Curculigo seychellensis Bojer ex Baker (1877: 368). However, it has turned out that the name Friedmannia Chantanachat \& Bold (1962: 45) already exists in literature for a green alga, which renders the new hypoxid genus illegitimate (Melbourne Code; McNeill et al. 2012). Therefore, we assign a new generic epithet to Curculigo seychellensis.}, language = {en} } @article{BehrendtSchlaad2017, author = {Behrendt, Felix Nicolas and Schlaad, Helmut}, title = {Metathesis polymerization of cystine-based macrocycles}, series = {Polymer Chemistry}, volume = {8}, journal = {Polymer Chemistry}, number = {2}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1759-9954}, doi = {10.1039/c6py01864e}, pages = {366 -- 369}, year = {2017}, abstract = {Macrocycles based on L-cystine were synthesized by ring-closing metathesis (RCM) and subsequently polymerized by entropy-driven ring-opening metathesis polymerization (ED-ROMP). Monomer conversion reached similar to 80\% in equilibrium and the produced poly (ester-amine-disulfide-alkene)s exhibited apparent molar masses (M-w(app)) of up to 80 kDa and dispersities (D) of similar to 2. The polymers can be further functionalized with acid anhydrides and degraded by reductive cleavage of the main-chain disulfide.}, language = {en} } @article{FatfoutaSchroederAbe2017, author = {Fatfouta, Ramzi and Schr{\"o}der-Abe, Michela}, title = {I can see clearly now}, series = {Personality and individual differences : an international journal of research into the structure and development of personality, and the causation of individual differences}, volume = {105}, journal = {Personality and individual differences : an international journal of research into the structure and development of personality, and the causation of individual differences}, publisher = {Elsevier}, address = {Oxford}, issn = {0191-8869}, doi = {10.1016/j.paid.2016.10.010}, pages = {280 -- 286}, year = {2017}, abstract = {Past research has revealed that narcissists lack forgiveness. However, little is known about factors that might either buffer or, more critically, enhance the link between narcissism and lack of forgiveness. To address this gap in the literature, the present studies focused on the moderating role of clarity of transgression-related motivations. In an original and a replication study (Ns = 509 and 532, respectively), participants rated their levels of narcissistic admiration and rivalry and recalled a personal episode in which someone had hurt them. Subsequently, participants reported on their lack of forgiveness toward their transgressor. Response speed to these ratings served as an indirect clarity measure, with faster responses indicating greater clarity. In both studies, narcissistic rivalry (but not admiration) was positively related to lack of forgiveness and this relationship was stronger among individuals who were clear about their transgression-related motivations. Results inform our understanding of socio-emotional factors that contribute to narcissists' lack of forgiveness following interpersonal hurt.}, language = {en} } @misc{SchmidtJochheimKersebaumetal.2017, author = {Schmidt, Martin and Jochheim, Hubert and Kersebaum, Kurt-Christian and Lischeid, Gunnar and Nendel, Claas}, title = {Gradients of microclimate, carbon and nitrogen in transition zones of fragmented landscapes - a review}, series = {Agricultural and forest meteorology}, volume = {232}, journal = {Agricultural and forest meteorology}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0168-1923}, doi = {10.1016/j.agrformet.2016.10.022}, pages = {659 -- 671}, year = {2017}, abstract = {Fragmentation of landscapes creates a transition zone in between natural habitats or different kinds of land use. In forested and agricultural landscapes with transition zones, microclimate and matter cycling are markedly altered. This probably accelerates and is intensified by global warming. However, there is no consensus on defining transition zones and quantifying relevant variables for microclimate and matter cycling across disciplines. This article is an attempt to a) revise definitions and offer a framework for quantitative ecologists, b) review the literature on microclimate and matter cycling in transition zones and c) summarise this information using meta-analysis to better understand bio-geochemical and bio-geophysical processes and their spatial extent in transition zones. We expect altered conditions in soils of transition zones to be 10-20 m with a maximum of 50 m, and 25-50 m for above-ground space with a maximum of 125 m.}, language = {en} } @article{EhlertKlamroth2017, author = {Ehlert, Christopher and Klamroth, Tillmann}, title = {The quest for best suited references for configuration interaction singles calculations of core excited states}, series = {Journal of computational chemistry : organic, inorganic, physical, biological}, volume = {38}, journal = {Journal of computational chemistry : organic, inorganic, physical, biological}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {0192-8651}, doi = {10.1002/jcc.24531}, pages = {116 -- 126}, year = {2017}, abstract = {Near edge X-ray absorption fine structure (NEXAFS) simulations based on the conventional configuration interaction singles (CIS) lead to excitation energies, which are systematically blue shifted. Using a (restricted) open shell core hole reference instead of the Hartree Fock (HF) ground state orbitals improves (Decleva et al., Chem. Phys., 1992, 168, 51) excitation energies and the shape of the spectra significantly. In this work, we systematically vary the underlying SCF approaches, that is, based on HF or density functional theory, to identify best suited reference orbitals using a series of small test molecules. We compare the energies of the K edges and NEXAFS spectra to experimental data. The main improvement compared to conventional CIS, that is, using HF ground state orbitals, is due to the electrostatic influence of the core hole. Different SCF approaches, density functionals, or the use of fractional occupations lead only to comparably small changes. Furthermore, to account for bigger systems, we adapt the core-valence separation for our approach. We demonstrate that the good quality of the spectrum is not influenced by this approximation when used together with the non-separated ground state wave function. Simultaneously, the computational demands are reduced remarkably. (C) 2016 Wiley Periodicals, Inc.}, language = {en} } @article{LippoldEidnerKumkeetal.2017, author = {Lippold, Holger and Eidner, Sascha and Kumke, Michael Uwe and Lippmann-Pipke, Johanna}, title = {Dynamics of metal-humate complexation equilibria as revealed by isotope exchange studies - a matter of concentration and time}, series = {Geochimica et cosmochimica acta : journal of the Geochemical Society and the Meteoritical Society}, volume = {197}, journal = {Geochimica et cosmochimica acta : journal of the Geochemical Society and the Meteoritical Society}, publisher = {Elsevier}, address = {Oxford}, issn = {0016-7037}, doi = {10.1016/j.gca.2016.10.019}, pages = {62 -- 70}, year = {2017}, abstract = {Complexation with dissolved humic matter can be crucial in controlling the mobility of toxic or radioactive contaminant metals. For speciation and transport modelling, a dynamic equilibrium process is commonly assumed, where association and dissociation run permanently. This is, however, questionable in view of reported observations of a growing resistance to dissociation over time. In this study, the isotope exchange principle was employed to gain direct insight into the dynamics of the complexation equilibrium, including kinetic inertisation phenomena. Terbium(III), an analogue of trivalent actinides, was used as a representative of higher-valent metals. Isotherms of binding to (flocculated) humic acid, determined by means of Tb-160 as a radiotracer, were found to be identical regardless of whether the radioisotope was introduced together with the bulk of stable Tb-159 or subsequently after pre-equilibration for up to 3 months. Consequently, there is a permanent exchange of free and humic-bound Tb since all available binding sites are occupied in the plateau region of the isotherm. The existence of a dynamic equilibrium was thus evidenced. There was no indication of an inertisation under these experimental conditions. If the small amount of Tb-160 was introduced prior to saturation with Tb-159, the expected partial desorption of Tb-160 occurred at much lower rates than observed for the equilibration process in the reverse procedure. In addition, the rates decreased with time of pre-equilibration. Inertisation phenomena are thus confined to the stronger sites of humic molecules (occupied at low metal concentrations). Analysing the time-dependent course of isotope exchange according to first-order kinetics indicated that up to 3 years are needed to attain equilibrium. Since, however, metal-humic interaction remains reversible, exchange of metals between humic carriers and mineral surfaces cannot be neglected on the long time scale to be considered in predictive transport models.}, language = {en} } @article{KnapmeyerEndrunKruegerGeissler2017, author = {Knapmeyer-Endrun, Brigitte and Kr{\"u}ger, Frank and Geissler, Wolfram H.}, title = {Upper mantle structure across the Trans-European Suture Zone imaged by S-receiver functions}, series = {Earth \& planetary science letters}, volume = {458}, journal = {Earth \& planetary science letters}, publisher = {Elsevier}, address = {Amsterdam}, organization = {PASSEQ Working Grp}, issn = {0012-821X}, doi = {10.1016/j.epsl.2016.11.011}, pages = {429 -- 441}, year = {2017}, abstract = {We present a high-resolution study of the upper mantle structure of Central Europe, including the western part of the East European Platform, based on S-receiver functions of 345 stations. A distinct contrast is found between Phanerozoic Europe and the East European Craton across the Trans-European Suture Zone. To the west, a pronounced velocity reduction with depth interpreted as lithosphere-asthenosphere boundary (LAB) is found at an average depth of 90 km. Beneath the craton, no strong and continuous LAB conversion is observed. Instead we find a distinct velocity reduction within the lithosphere, at 80-120 km depth. This mid-lithospheric discontinuity (MLD) is attributed to a compositional boundary between depleted and more fertile lithosphere created by late Proterozoic metasomatism. A potential LAB phase beneath the craton is very weak and varies in depth between 180 and 250 km, consistent with a reduced velocity contrast between the lower lithosphere and the asthenosphere. Within the Trans-European Suture Zone, lithospheric structure is characterized by strong heterogeneity. A dipping or step-wise increase to LAB depth of 150 km is imaged from Phanerozoic Europe to 20-22 degrees E, whereas no direct connection to the cratonic LAB or MLD to the east is apparent. At larger depths, a positive conversion associated with the lower boundary of the asthenosphere is imaged at 210-250 km depth beneath Phanerozoic Europe, continuing down to 300 km depth beneath the craton. Conversions from both 410 km and 660 km discontinuities are found at their nominal depth beneath Phanerozoic Europe, and the discontinuity at 410 km depth can also be traced into the craton. A potential negative conversion on top of the 410 km discontinuity found in migrated images is analyzed by modeling and attributed to interference with other converted phases.}, language = {en} } @article{SippelMeessenCacaceetal.2017, author = {Sippel, Judith and Meessen, Christian and Cacace, Mauro and Mechie, James and Fishwick, Stewart and Heine, Christian and Scheck-Wenderoth, Magdalena and Strecker, Manfred}, title = {The Kenya rift revisited}, series = {Solid earth}, volume = {8}, journal = {Solid earth}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {1869-9510}, doi = {10.5194/se-8-45-2017}, pages = {45 -- 81}, year = {2017}, abstract = {We present three-dimensional (3-D) models that describe the present-day thermal and rheological state of the lithosphere of the greater Kenya rift region aiming at a better understanding of the rift evolution, with a particular focus on plume-lithosphere interactions. The key methodology applied is the 3-D integration of diverse geological and geophysical observations using gravity modelling. Accordingly, the resulting lithospheric-scale 3-D density model is consistent with (i) reviewed descriptions of lithological variations in the sedimentary and volcanic cover, (ii) known trends in crust and mantle seismic velocities as revealed by seismic and seismological data and (iii) the observed gravity field. This data-based model is the first to image a 3-D density configuration of the crystalline crust for the entire region of Kenya and northern Tanzania. An upper and a basal crustal layer are differentiated, each composed of several domains of different average densities. We interpret these domains to trace back to the Precambrian terrane amalgamation associated with the East African Orogeny and to magmatic processes during Mesozoic and Cenozoic rifting phases. In combination with seismic velocities, the densities of these crustal domains indicate compositional differences. The derived lithological trends have been used to parameterise steady-state thermal and rheological models. These models indicate that crustal and mantle temperatures decrease from the Kenya rift in the west to eastern Kenya, while the integrated strength of the lithosphere increases. Thereby, the detailed strength configuration appears strongly controlled by the complex inherited crustal structure, which may have been decisive for the onset, localisation and propagation of rifting.}, language = {en} } @article{MohrMangaWangetal.2017, author = {Mohr, Christian Heinrich and Manga, Michael and Wang, Chi-Yuen and Korup, Oliver}, title = {Regional changes in streamflow after a megathrust earthquake}, series = {Earth \& planetary science letters}, volume = {458}, journal = {Earth \& planetary science letters}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0012-821X}, doi = {10.1016/j.epsl.2016.11.013}, pages = {418 -- 428}, year = {2017}, abstract = {Moderate to large earthquakes can increase the amount of water feeding stream flows, mobilizing excess water from deep groundwater, shallow groundwater, or the vadose zone. Here we examine the regional pattern of streamflow response to the Maule M8.8 earthquake across Chile's diverse topographic and hydro-climatic gradients. We combine streamflow analyses with groundwater flow modeling and a random forest classifier, and find that, after the earthquake, at least 85 streams had a change in flow. Discharge mostly increased () shortly after the earthquake, liberating an excess water volume of >1.1 km3, which is the largest ever reported following an earthquake. Several catchments had increased discharge of >50 mm, locally exceeding seasonal streamflow discharge under undisturbed conditions. Our modeling results favor enhanced vertical permeability induced by dynamic strain as the most probable process explaining the observed changes at the regional scale. Supporting this interpretation, our random forest classification identifies peak ground velocity and elevation extremes as most important for predicting streamflow response. Given the mean recurrence interval of ∼25 yr for >M8.0 earthquakes along the Peru-Chile Trench, our observations highlight the role of earthquakes in the regional water cycle, especially in arid environments.}, language = {en} } @article{TianCaoDallmeyeretal.2017, author = {Tian, Fang and Cao, Xianyong and Dallmeyer, Anne and Zhao, Yan and Ni, Jian and Herzschuh, Ulrike}, title = {Pollen-climate relationships in time (9 ka, 6 ka, 0 ka) and space (upland vs. lowland) in eastern continental Asia}, series = {Quaternary science reviews : the international multidisciplinary research and review journal}, volume = {156}, journal = {Quaternary science reviews : the international multidisciplinary research and review journal}, publisher = {Elsevier}, address = {Oxford}, issn = {0277-3791}, doi = {10.1016/j.quascirev.2016.11.027}, pages = {1 -- 11}, year = {2017}, abstract = {Temporal and spatial stability of the vegetation climate relationship is a basic ecological assumption for pollen-based quantitative inferences of past climate change and for predicting future vegetation. We explore this assumption for the Holocene in eastern continental Asia (China, Mongolia). Boosted regression trees (BRT) between fossil pollen taxa percentages (Abies, Artemisia, Betula, Chenopodiaceae, Cyperaceae, Ephedra, Picea, Pinus, Poaceae and Quercus) and climate model outputs of mean annual precipitation (P-ann) and mean temperature of the warmest month (Mt(wa)) for 9 and 6 ka (ka = thousand years before present) were set up and results compared to those obtained from relating modern pollen to modern climate. Overall, our results reveal only slight temporal differences in the pollen climate relationships. Our analyses suggest that the importance of P-ann compared with Mt(wa) for taxa distribution is higher today than it was at 6 ka and 9 ka. In particular, the relevance of P-ann for Picea and Pinus increases and has become the main determinant. This change in the climate tree pollen relationship parallels a widespread tree pollen decrease in north-central China and the eastern Tibetan Plateau. We assume that this is at least partly related to vegetation climate disequilibrium originating from human impact. Increased atmospheric CO2 concentration may have permitted the expansion of moisture-loving herb taxa (Cyperaceae and Poaceae) during the late Holocene into arid/semi-arid areas. We furthermore find that the pollen climate relationship between north-central China and the eastern Tibetan Plateau is generally similar, but that regional differences are larger than temporal differences. In summary, vegetation climate relationships in China are generally stable in space and time, and pollen-based climate reconstructions can be applied to the Holocene. Regional differences imply the calibration-set should be restricted spatially.}, language = {en} } @article{SimonsLewinsohnBluethgenetal.2017, author = {Simons, Nadja K. and Lewinsohn, Thomas and Bluethgen, Nico and Buscot, Francois and Boch, Steffen and Daniel, Rolf and Gossner, Martin M. and Jung, Kirsten and Kaiser, Kristin and M{\"u}ller, J{\"o}rg and Prati, Daniel and Renner, Swen C. and Socher, Stephanie A. and Sonnemann, Ilja and Weiner, Christiane N. and Werner, Michael and Wubet, Tesfaye and Wurst, Susanne and Weisser, Wolfgang W.}, title = {Contrasting effects of grassland management modes on species-abundance distributions of multiple groups}, series = {Agriculture, ecosystems \& environment : an international journal for scientific research on the relationship of agriculture and food production to the biosphere}, volume = {237}, journal = {Agriculture, ecosystems \& environment : an international journal for scientific research on the relationship of agriculture and food production to the biosphere}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0167-8809}, doi = {10.1016/j.agee.2016.12.022}, pages = {143 -- 153}, year = {2017}, abstract = {Intensive land use is a major cause of biodiversity loss, but most studies comparing the response of multiple taxa rely on simple diversity measures while analyses of other community attributes are only recently gaining attention. Species-abundance distributions (SADs) are a community attribute that can be used to study changes in the overall abundance structure of species groups, and whether these changes are driven by abundant or rare species. We evaluated the effect of grassland management intensity for three land-use modes (fertilization, mowing, grazing) and their combination on species richness and SADs for three belowground (arbuscular mycorrhizal fungi, prokaryotes and insect larvae) and seven aboveground groups (vascular plants, bryophytes and lichens; arthropod herbivores; arthropod pollinators; bats and birds). Three descriptors of SADs were evaluated: general shape (abundance decay rate), proportion of rare species (rarity) and proportional abundance of the commonest species (dominance). Across groups, taxonomic richness was largely unaffected by land-use intensity and only decreased with increasing mowing intensity. Of the three SAD descriptors, abundance decay rate became steeper with increasing combined land-use intensity across groups. This reflected a decrease in rarity among plants, herbivores and vertebrates. Effects of fertilization on the three descriptors were similar to the combined land-use intensity effects. Mowing intensity only affected the SAD descriptors of insect larvae and vertebrates, while grazing intensity produced a range of effects on different descriptors in distinct groups. Overall, belowground groups had more even abundance distribtitions than aboveground groups. Strong differences among aboveground groups and between above- and belowground groups indicate that no single taxonomic group can serve as an indicator for effects in other groups. In the past, the use of SADs has been hampered by concerns over theoretical models underlying specific forms of SADs. Our study shows that SAD descriptors that are not connected to a particular model are suitable to assess the effect of land use on community structure.}, language = {en} } @article{CampfortsSchwanghartGovers2017, author = {Campforts, Benjamin and Schwanghart, Wolfgang and Govers, Gerard}, title = {Accurate simulation of transient landscape evolution by eliminating numerical diffusion}, series = {Earth surface dynamics}, volume = {5}, journal = {Earth surface dynamics}, number = {1}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {2196-6311}, doi = {10.5194/esurf-5-47-2017}, pages = {47 -- 66}, year = {2017}, abstract = {Landscape evolution models (LEMs) allow the study of earth surface responses to changing climatic and tectonic forcings. While much effort has been devoted to the development of LEMs that simulate a wide range of processes, the numerical accuracy of these models has received less attention. Most LEMs use first-order accurate numerical methods that suffer from substantial numerical diffusion. Numerical diffusion particularly affects the solution of the advection equation and thus the simulation of retreating landforms such as cliffs and river knickpoints. This has potential consequences for the integrated response of the simulated landscape. Here we test a higher-order flux-limiting finite volume method that is total variation diminishing (TVD-FVM) to solve the partial differential equations of river incision and tectonic displacement. We show that using the TVD-FVM to simulate river incision significantly influences the evolution of simulated landscapes and the spatial and temporal variability of catchment-wide erosion rates. Furthermore, a two-dimensional TVD-FVM accurately simulates the evolution of landscapes affected by lateral tectonic displacement, a process whose simulation was hitherto largely limited to LEMs with flexible spatial discretization. We implement the scheme in TTLEM (TopoToolbox Landscape Evolution Model), a spatially explicit, raster-based LEM for the study of fluvially eroding landscapes in TopoToolbox 2.}, language = {en} } @article{CoutoCruzErtanetal.2017, author = {Couto, Rafael C. and Cruz, Vinicius V. and Ertan, Emelie and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Guimaraes, Freddy F. and Agren, Hans and Odelius, Michael and Kimberg, Victor and F{\"o}hlisch, Alexander}, title = {Selective gating to vibrational modes through resonant X-ray scattering}, series = {Nature Communications}, volume = {8}, journal = {Nature Communications}, publisher = {Nature Publ. Group}, address = {London}, issn = {2041-1723}, doi = {10.1038/ncomms14165}, pages = {7}, year = {2017}, abstract = {The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.}, language = {en} } @article{HahnMeyerSchroeteretal.2017, author = {Hahn, Marc Benjamin and Meyer, Susann and Schr{\"o}ter, Maria-Astrid and Seitz, Harald and Kunte, Hans-J{\"o}rg and Solomun, Tihomir and Sturm, Heinz}, title = {Direct electron irradiation of DNA in a fully aqueous environment}, series = {Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies}, volume = {19}, journal = {Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies}, number = {3}, publisher = {RSC Publ.}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c6cp07707b}, pages = {1798 -- 1805}, year = {2017}, abstract = {We report on a study in which plasmid DNA in water was irradiated with 30 keV electrons generated by a scanning electron microscope and passed through a 100 nm thick Si3N4 membrane. The corresponding Monte Carlo simulations suggest that the kinetic energy spectrum of the electrons throughout the water is dominated by low energy electrons (<100 eV). The DNA radiation damage, single-strand breaks (SSBs) and double-strand breaks (DSBs), was determined by gel electrophoresis. The median lethal dose of D-1/2 = 1.7 +/- 0.3 Gy was found to be much smaller as compared to partially or fully hydrated DNA irradiated under vacuum conditions. The ratio of the DSBs to SSBs was found to be 1 : 12 as compared to 1 : 88 found for hydrated DNA. Our method enables quantitative measurements of radiation damage to biomolecules (DNA, proteins) in solutions under varying conditions (pH, salinity, co-solutes) for an electron energy range which is difficult to probe by standard methods.}, language = {en} } @article{StrunkKnudsenEgholmetal.2017, author = {Strunk, Astrid and Knudsen, Mads Faurschou and Egholm, David L. and Jansen, John D. and Levy, Laura B. and Jacobsen, Bo H. and Larsen, Nicolaj K.}, title = {One million years of glaciation and denudation history in west Greenland}, series = {Nature Communications}, volume = {8}, journal = {Nature Communications}, publisher = {Nature Publishing Group UK}, address = {London}, issn = {2041-1723}, doi = {10.1038/ncomms14199}, pages = {8}, year = {2017}, abstract = {The influence of major Quaternary climatic changes on growth and decay of the Greenland Ice Sheet, and associated erosional impact on the landscapes, is virtually unknown beyond the last deglaciation. Here we quantify exposure and denudation histories in west Greenland by applying a novel Markov-Chain Monte Carlo modelling approach to all available paired cosmogenic Be-10-Al-26 bedrock data from Greenland. We find that long-term denudation rates in west Greenland range from >50 m Myr(-1) in low-lying areas to similar to 2 m Myr(-1) at high elevations, hereby quantifying systematic variations in denudation rate among different glacial landforms caused by variations in ice thickness across the landscape. We furthermore show that the present day ice-free areas only were ice covered ca. 45\% of the past 1 million years, and even less at high-elevation sites, implying that the Greenland Ice Sheet for much of the time was of similar size or even smaller than today.}, language = {en} } @article{LuetkecosmannWarsinkeTschoepeetal.2017, author = {L{\"u}tkecosmann, Steffi and Warsinke, Axel and Tsch{\"o}pe, Winfried and Eichler, R{\"u}diger and Hanack, Katja}, title = {A novel monoclonal antibody suitable for the detection of leukotriene B4}, series = {Biochemical and biophysical research communications}, volume = {482}, journal = {Biochemical and biophysical research communications}, number = {4}, publisher = {Elsevier}, address = {San Diego}, issn = {0006-291X}, doi = {10.1016/j.bbrc.2016.11.157}, pages = {1054 -- 1059}, year = {2017}, abstract = {Leukotriene B4 as an inflammatory mediator is an important biomarker for different respiratory diseases like asthma, chronic obstructive pulmonary disease or cystic lung fibrosis. Therefore the detection of LTB4 is helpful in the diagnosis of these pulmonary diseases. However, until now its determination in exhaled breath condensates suffers from problems of accuracy. Reasons for that could be improper sample collection and preparation methods of condensates and the lack of consistently assay specificity and reproducibility of the used immunoassay detection system. In this study we describe the development and the characterization of a specific monoclonal antibody (S27BC6) against LTB4, its use as molecular recognition element for the development of an enzyme-linked immunoassay to detect LTB4 and discuss possible future diagnostic applications.}, language = {en} } @article{RadbruchPischonOstrowskietal.2017, author = {Radbruch, Moritz and Pischon, Hannah and Ostrowski, Anja and Volz, Pierre and Brodwolf, Robert and Neumann, Falko and Unbehauen, Michael and Kleuser, Burkhard and Haag, Rainer and Ma, Nan and Alexiev, Ulrike and Mundhenk, Lars and Gruber, Achim D.}, title = {Dendritic core-multishell nanocarriers in murine models of healthy and atopic skin}, series = {Nanoscale Research Letters}, volume = {12}, journal = {Nanoscale Research Letters}, number = {64}, publisher = {Springer}, address = {New York}, issn = {1556-276X}, doi = {10.1186/s11671-017-1835-0}, pages = {12}, year = {2017}, abstract = {Dendritic hPG-amid-C18-mPEG core-multishell nanocarriers (CMS) represent a novel class of unimolecular micelles that hold great potential as drug transporters, e. g., to facilitate topical therapy in skin diseases. Atopic dermatitis is among the most common inflammatory skin disorders with complex barrier alterations which may affect the efficacy of topical treatment. Here, we tested the penetration behavior and identified target structures of unloaded CMS after topical administration in healthy mice and in mice with oxazolone-induced atopic dermatitis. We further examined whole body distribution and possible systemic side effects after simulating high dosage dermal penetration by subcutaneous injection. Following topical administration, CMS accumulated in the stratum corneum without penetration into deeper viable epidermal layers. The same was observed in atopic dermatitis mice, indicating that barrier alterations in atopic dermatitis had no influence on the penetration of CMS. Following subcutaneous injection, CMS were deposited in the regional lymph nodes as well as in liver, spleen, lung, and kidney. However, in vitro toxicity tests, clinical data, and morphometry-assisted histopathological analyses yielded no evidence of any toxic or otherwise adverse local or systemic effects of CMS, nor did they affect the severity or course of atopic dermatitis. Taken together, CMS accumulate in the stratum corneum in both healthy and inflammatory skin and appear to be highly biocompatible in the mouse even under conditions of atopic dermatitis and thus could potentially serve to create a depot for anti-inflammatory drugs in the skin.}, language = {en} } @article{MartinsFickelMinhLeetal.2017, author = {Martins, Renata F. and Fickel, J{\"o}rns and Minh Le, and Thanh Van Nguyen, and Nguyen, Ha M. and Timmins, Robert and Gan, Han Ming and Rovie-Ryan, Jeffrine J. and Lenz, Dorina and F{\"o}rster, Daniel W. and Wilting, Andreas}, title = {Phylogeography of red muntjacs reveals three distinct mitochondrial lineages}, series = {BMC evolutionary biology}, volume = {17}, journal = {BMC evolutionary biology}, number = {34}, publisher = {BioMed Central}, address = {London}, issn = {1471-2148}, doi = {10.1186/s12862-017-0888-0}, pages = {12}, year = {2017}, abstract = {Background: The members of the genus Muntiacus are of particular interest to evolutionary biologists due to their extreme chromosomal rearrangements and the ongoing discussions about the number of living species. Red muntjacs have the largest distribution of all muntjacs and were formerly considered as one species. Karyotype differences led to the provisional split between the Southern Red Muntjac (Muntiacus muntjak) and the Northern Red Muntjac (M. vaginalis), but uncertainties remain as, so far, no phylogenetic study has been conducted. Here, we analysed whole mitochondrial genomes of 59 archival and 16 contemporaneous samples to resolve uncertainties about their taxonomy and used red muntjacs as model for understanding the evolutionary history of other species in Southeast Asia. Results: We found three distinct matrilineal groups of red muntjacs: Sri Lankan red muntjacs (including the Western Ghats) diverged first from other muntjacs about 1.5 Mya; later northern red muntjacs (including North India and Indochina) and southern red muntjacs (Sundaland) split around 1.12 Mya. The diversification of red muntjacs into these three main lineages was likely promoted by two Pleistocene barriers: one through the Indian subcontinent and one separating the Indochinese and Sundaic red muntjacs. Interestingly, we found a high level of gene flow within the populations of northern and southern red muntjacs, indicating gene flow between populations in Indochina and dispersal of red muntjacs over the exposed Sunda Shelf during the Last Glacial Maximum. Conclusions: Our results provide new insights into the evolution of species in South and Southeast Asia as we found clear genetic differentiation in a widespread and generalist species, corresponding to two known biogeographical barriers: The Isthmus of Kra and the central Indian dry zone. In addition, our molecular data support either the delineation of three monotypic species or three subspecies, but more importantly these data highlight the conservation importance of the Sri Lankan/South Indian red muntjac.}, language = {en} } @article{MardoukhiMardoukhiHokkaetal.2017, author = {Mardoukhi, Ahmad and Mardoukhi, Yousof and Hokka, Mikko and Kuokkala, Veli-Tapani}, title = {Effects of strain rate and surface cracks on the mechanical behaviour of Balmoral Red granite}, series = {Philosophical Transactions of the Royal Society of London, Series A : Mathematical, Physical and Engineering Sciences}, volume = {375}, journal = {Philosophical Transactions of the Royal Society of London, Series A : Mathematical, Physical and Engineering Sciences}, number = {2085}, publisher = {Royal Society}, address = {London}, issn = {1364-503X}, doi = {10.1098/rsta.2016.0179}, pages = {11}, year = {2017}, abstract = {This work presents a systematic study on the effects of strain rate and surface cracks on the mechanical properties and behaviour of Balmoral Red granite. The tensile behaviour of the rock was studied at low and high strain rates using Brazilian disc samples. Heat shocks were used to produce samples with different amounts of surface cracks. The surface crack patterns were analysed using optical microscopy, and the complexity of the patterns was quantified by calculating the fractal dimensions of the patterns. The strength of the rock clearly drops as a function of increasing fractal dimensions in the studied strain rate range. However, the dynamic strength of the rock drops significantly faster than the quasi-static strength, and, because of this, also the strain rate sensitivity of the rock decreases with increasing fractal dimensions. This can be explained by the fracture behaviour and fragmentation during the dynamic loading, which is more strongly affected by the heat shock than the fragmentation at low strain rates.}, language = {en} } @article{MelnickMorenoQuinterosetal.2017, author = {Melnick, Daniel and Moreno, Marcos and Quinteros, Javier and Carlos Baez, Juan and Deng, Zhiguo and Li, Shaoyang and Oncken, Onno}, title = {The super-interseismic phase of the megathrust earthquake cycle in Chile}, series = {Geophysical research letters}, volume = {44}, journal = {Geophysical research letters}, number = {2}, publisher = {American Geophysical Union}, address = {Washington}, issn = {0094-8276}, doi = {10.1002/2016GL071845}, pages = {784 -- 791}, year = {2017}, abstract = {Along a subduction zone, great megathrust earthquakes recur either after long seismic gaps lasting several decades to centuries or over much shorter periods lasting hours to a few years when cascading successions of earthquakes rupture nearby segments of the fault. We analyze a decade of continuous Global Positioning System observations along the South American continent to estimate changes in deformation rates between the 2010 Maule (M8.8) and 2015 Illapel (M8.3) Chilean earthquakes. We find that surface velocities increased after the 2010 earthquake, in response to continental-scale viscoelastic mantle relaxation and to regional-scale increased degree of interplate locking. We propose that increased locking occurs transiently during a super-interseismic phase in segments adjacent to a megathrust rupture, responding to bending of both plates caused by coseismic slip and subsequent afterslip. Enhanced strain rates during a super-interseismic phase may therefore bring a megathrust segment closer to failure and possibly triggered the 2015 event.}, language = {en} } @article{Goychuk2017, author = {Goychuk, Igor}, title = {Quantum ergodicity breaking in semi-classical electron transfer dynamics}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {19}, journal = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c6cp07206b}, pages = {3056 -- 3066}, year = {2017}, abstract = {Can the statistical properties of single-electron transfer events be correctly predicted within a common equilibrium ensemble description? This fundamental in nanoworld question of ergodic behavior is scrutinized within a very basic semi-classical curve-crossing problem. It is shown that in the limit of non-adiabatic electron transfer (weak tunneling) well-described by the Marcus-Levich-Dogonadze (MLD) rate the answer is yes. However, in the limit of the so-called solvent-controlled adiabatic electron transfer, a profound breaking of ergodicity occurs. Namely, a common description based on the ensemble reduced density matrix with an initial equilibrium distribution of the reaction coordinate is not able to reproduce the statistics of single-trajectory events in this seemingly classical regime. For sufficiently large activation barriers, the ensemble survival probability in a state remains nearly exponential with the inverse rate given by the sum of the adiabatic curve crossing (Kramers) time and the inverse MLD rate. In contrast, near to the adiabatic regime, the single-electron survival probability is clearly non-exponential, even though it possesses an exponential tail which agrees well with the ensemble description. Initially, it is well described by a Mittag-Leffler distribution with a fractional rate. Paradoxically, the mean transfer time in this classical on the ensemble level regime is well described by the inverse of the nonadiabatic quantum tunneling rate on a single particle level. An analytical theory is developed which perfectly agrees with stochastic simulations and explains our findings.}, language = {en} } @article{CotroneiDiSalvoHolschneideretal.2017, author = {Cotronei, Mariantonia and Di Salvo, Rosa and Holschneider, Matthias and Puccio, Luigia}, title = {Interpolation in reproducing kernel Hilbert spaces based on random subdivision schemes}, series = {Journal of computational and applied mathematics}, volume = {311}, journal = {Journal of computational and applied mathematics}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0377-0427}, doi = {10.1016/j.cam.2016.08.002}, pages = {342 -- 353}, year = {2017}, abstract = {In this paper we present a Bayesian framework for interpolating data in a reproducing kernel Hilbert space associated with a random subdivision scheme, where not only approximations of the values of a function at some missing points can be obtained, but also uncertainty estimates for such predicted values. This random scheme generalizes the usual subdivision by taking into account, at each level, some uncertainty given in terms of suitably scaled noise sequences of i.i.d. Gaussian random variables with zero mean and given variance, and generating, in the limit, a Gaussian process whose correlation structure is characterized and used for computing realizations of the conditional posterior distribution. The hierarchical nature of the procedure may be exploited to reduce the computational cost compared to standard techniques in the case where many prediction points need to be considered.}, language = {en} } @article{MichalikOnichimowskaBeitzPanneetal.2017, author = {Michalik-Onichimowska, Aleksandra and Beitz, Toralf and Panne, Ulrich and L{\"o}hmannsr{\"o}ben, Hans-Gerd and Riedel, Jens}, title = {Microsecond mid-infrared laser pulses for atmospheric pressure laser ablation/ionization of liquid samples}, series = {Sensors and actuators : B, Chemical}, volume = {238}, journal = {Sensors and actuators : B, Chemical}, publisher = {Elsevier}, address = {Lausanne}, issn = {0925-4005}, doi = {10.1016/j.snb.2016.06.155}, pages = {298 -- 305}, year = {2017}, abstract = {In many laser based ionization techniques with a subsequent drift time separation, the laser pulse generating the ions is considered as the start time to. Therefore, an accurate temporal definition of this event is crucial for the resolution of the experiments. In this contribution, the laser induced plume dynamics of liquids evaporating into atmospheric pressure are visualized for two distinctively different laser pulse widths, Delta t = 6 nanoseconds and Delta tau = 280 microseconds. For ns-pulses the expansion of the generated vapour against atmospheric pressure is found to lead to turbulences inside the gas phase. This results in spatial and temporal broadening of the nascent clouds. A more equilibrated expansion, without artificial smearing of the temporal resolution can, in contrast, be observed to follow mu s-pulse excitation. This leads to the counterintuitive finding that longer laser pulses results in an increased temporal vapour formation definition. To examine if this fume expansion also eventually results in a better definition of ion formation, the nascent vapour plumes were expanded into a linear drift tube ion mobility spectrometer (IMS). This time resolved detection of ion formation corroborates the temporal broadening caused by collisional impeding of the supersonic expansion at atmospheric pressure and the overall better defined ion formation by evaporation with long laser pulses. A direct comparison of the observed results strongly suggests the coexistence of two individual ion formation mechanisms that can be specifically addressed by the use of appropriate laser sources.}, language = {en} } @article{FelgentreffPerscheidHirschfeld2017, author = {Felgentreff, Tim and Perscheid, Michael and Hirschfeld, Robert}, title = {Implementing record and refinement for debugging timing-dependent communication}, series = {Science of computer programming}, volume = {134}, journal = {Science of computer programming}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0167-6423}, doi = {10.1016/j.scico.2015.11.006}, pages = {4 -- 18}, year = {2017}, abstract = {Distributed applications are hard to debug because timing-dependent network communication is a source of non-deterministic behavior. Current approaches to debug non deterministic failures include post-mortem debugging as well as record and replay. However, the first impairs system performance to gather data, whereas the latter requires developers to understand the timing-dependent communication at a lower level of abstraction than they develop at. Furthermore, both approaches require intrusive core library modifications to gather data from live systems. In this paper, we present the Peek-At-Talk debugger for investigating non-deterministic failures with low overhead in a systematic, top-down method, with a particular focus on tool-building issues in the following areas: First, we show how our debugging framework Path Tools guides developers from failures to their root causes and gathers run-time data with low overhead. Second, we present Peek-At-Talk, an extension to our Path Tools framework to record non-deterministic communication and refine behavioral data that connects source code with network events. Finally, we scope changes to the core library to record network communication without impacting other network applications.}, language = {en} } @article{NelsonKnohlSachseetal.2017, author = {Nelson, Daniel B. and Knohl, Alexander and Sachse, Dirk and Schefulss, Enno and Kahmen, Ansgar}, title = {Sources and abundances of leaf waxes in aerosols in central Europe}, series = {Geochimica et cosmochimica acta : journal of the Geochemical Society and the Meteoritical Society}, volume = {198}, journal = {Geochimica et cosmochimica acta : journal of the Geochemical Society and the Meteoritical Society}, publisher = {Elsevier}, address = {Oxford}, issn = {0016-7037}, doi = {10.1016/j.gca.2016.11.018}, pages = {299 -- 314}, year = {2017}, abstract = {Atmospheric transport is an understudied mechanism for leaf wax hydrogen isotope applications that contributes to mobilizing and depositing these compounds on the surface of the Earth. While previous efforts have identified the importance of atmospheric leaf wax deposition in remote marine locations, the processes are not well constrained on land in temperate latitudes where lakes are common and sedimentary leaf wax hydrogen isotope values are an attractive tool for understanding past precipitation changes. This work presents results from a field study that was conducted in 2010 and 2011 at Hainich National Park, Germany in order to evaluate the quantity and sources of leaf waxes in the atmosphere. Aerosols were sampled at approximately weekly intervals inside the forest canopy, and n-alkane distributions and hydrogen isotope values were compared with those from major tree species surrounding the sampling site. Despite sampling in what was expected to be a major production center, the distribution and hydrogen isotope values of atmospheric n-alkanes bore little resemblance to those of the local vegetation. Comparison with local meteorological data and to 10-day and 36-h back air mass trajectories indicated shifting effects of winds and temperature, and that mesoscale transport processes were more important than longrange mechanisms. Back trajectories also highlighted source effects, with easterly winds coinciding with relatively lower leaf wax hydrogen isotope values from more continental regions. These results suggest that leaf wax aerosols average over spatial scales that exceed typical surface catchment areas for small lake systems, even in forested areas, yet that the area over which these compounds are derived is still relatively regional. Depositional fluxes were also estimated in order to assess the potential importance of atmospheric transport to sedimentary archives. Although difficult to constrain, these estimates suggest that atmospheric deposition may be non-negligible for lake systems in cases where inputs from rivers or surface runoff are limited. Together, these observations provide new insights on how leaf waxes from different sources are integrated during aeolian transport and the spatial scales over which these processes occur.}, language = {en} } @article{GhasemizadeBaroniAbbaspouretal.2017, author = {Ghasemizade, Mehdi and Baroni, Gabriele and Abbaspour, Karim and Schirmer, Mario}, title = {Combined analysis of time-varying sensitivity and identifiability indices to diagnose the response of a complex environmental model}, series = {Environmental modelling \& software with environment data news}, volume = {88}, journal = {Environmental modelling \& software with environment data news}, publisher = {Elsevier}, address = {Oxford}, issn = {1364-8152}, doi = {10.1016/j.envsoft.2016.10.011}, pages = {22 -- 34}, year = {2017}, abstract = {Sensitivity and identifiability analyses are common diagnostic tools to address over-parametrization in complex environmental models, but a combined application of the two analyses is rarely conducted. In this study, we performed a temporal global sensitivity analysis using the variance-based method of Sobol' and a temporal identifiability analysis of model parameters using the dynamic identifiability method (DYNIA). We discuss the relationship between the two analyses with a focus on parameter identification and output uncertainty reduction. The hydrological model HydroGeoSphere was used to simulate daily evapotranspiration, water content, and seepage at the lysimeter scale. We found that identifiability of a parameter does not necessarily reduce output uncertainty. It was also found that the information from the main and total effects (main Sobol' sensitivity indices) is required to allow uncertainty reduction in the model output. Overall, the study highlights the role of combined temporal diagnostic tools for improving our understanding of model behavior.}, language = {en} } @article{KunnusJosefssonSchrecketal.2017, author = {Kunnus, Kristjan and Josefsson, I. and Schreck, Simon Frederik and Quevedo, W. and Miedema, P. S. and Techert, S. and de Groot, F. M. F. and F{\"o}hlisch, Alexander and Odelius, M. and Wernet, Ph.}, title = {Quantifying covalent interactions with resonant inelastic soft X-ray scattering}, series = {Chemical physics letters}, volume = {669}, journal = {Chemical physics letters}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0009-2614}, doi = {10.1016/j.cplett.2016.12.046}, pages = {196 -- 201}, year = {2017}, abstract = {We analyze the effects of covalent interactions in Ni 2p3d resonant inelastic X-ray scattering (RIXS) spectra from aqueous Ni2+ ions and find that the relative RIXS intensities of ligand-to-metal charge-transfer final states with respect to the ligand-field final states reflect the covalent mixing between Ni 3d and water orbitals. Specifically, the experimental intensity ratio at the Ni L-3-edge allows to determine that the Ni 3d orbitals have on average 5.5\% of water character. We propose that 2p3d RIXS at the Ni L-3-edge can be utilized to quantify covalency in Ni complexes without the use of external references or simulations.}, language = {en} } @article{PlenerZohselHohmetal.2017, author = {Plener, Paul L. and Zohsel, Katrin and Hohm, Erika and Buchmann, Arlette F. and Banaschewski, T. and Zimmermann, Ulrich S. and Laucht, Manfred}, title = {Lower cortisol level in response to a psychosocial stressor in young females with self-harm}, series = {Psychoneuroendocrinology}, volume = {76}, journal = {Psychoneuroendocrinology}, publisher = {Elsevier}, address = {Oxford}, issn = {0306-4530}, doi = {10.1016/j.psyneuen.2016.11.009}, pages = {84 -- 87}, year = {2017}, abstract = {Background: Self-harm is highly prevalent in adolescence, often serving an emotion regulation function. Social stressors such as bullying are associated with self-harm. The neurobiological background of the relationship between social stressors and self-harm needs to be further understood to inform prevention and therapy. Methods: Participants were members of an epidemiological cohort study. 130 female participants underwent the Trier Social Stress Test (TSST) at age 19. Of them, 21 reported a history of self-harm as assessed by the Youth Self Report. Psychiatric diagnoses were recorded. Results: Participants with a history of self-harm showed significantly lower blood cortisol levels throughout the TSST. Early psychosocial adversity did not significantly differ between groups with and without self-harm, with self-harming participants reporting more childhood adversities. Conclusion: These results add to the limited field of studies showing an altered HPA axis activity in females with self-harm. Future studies need to address the causal mechanisms behind this association.}, language = {en} } @article{FerTietjenJeltschetal.2017, author = {Fer, Istem and Tietjen, Britta and Jeltsch, Florian and Trauth, Martin H.}, title = {Modelling vegetation change during Late Cenozoic uplift of the East African plateaus}, series = {Palaeogeography, palaeoclimatology, palaeoecology : an international journal for the geo-sciences}, volume = {467}, journal = {Palaeogeography, palaeoclimatology, palaeoecology : an international journal for the geo-sciences}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0031-0182}, doi = {10.1016/j.palaeo.2016.04.007}, pages = {120 -- 130}, year = {2017}, abstract = {The present-day vegetation in the tropics is mainly characterized by forests worldwide except in tropical East Africa, where forests only occur as patches at the coast and in the uplands. These forest patches result from the peculiar aridity that is linked to the uplift of the region during the Late Cenozoic. The Late Cenozoic vegetation history of East Africa is of particular interest as it has set the scene for the contemporary events in mammal and hominin evolution. In this study, we investigate the conditions under which these forest patches could have been connected, and a previous continuous forest belt could have extended and fragmented. We apply a dynamic vegetation model with a set of climatic scenarios in which we systematically alter the present-day environmental conditions such that they would be more favourable for a continuous forest belt in tropical East Africa. We consider varying environmental factors, namely temperature, precipitation and atmospheric CO2 concentrations. Our results show that all of these variables play a significant role in supporting the forest biomes and a continuous forest belt could have occurred under certain combinations of these settings. With our current knowledge of the palaeoenvironmental history of East Africa, it is likely that the region hosted these conditions during the Late Cenozoic. Recent improvements on environmental hypotheses of hominin evolution highlight the role of periods of short and extreme climate variability during the Late Cenozoic specific to East Africa in driving evolution. Our results elucidate how the forest biomes of East Africa can appear and disappear under fluctuating environmental conditions and demonstrate how this climate variability might be recognized on the biosphere level.}, language = {en} } @article{VandewalBenduhnSchellhammeretal.2017, author = {Vandewal, Koen and Benduhn, Johannes and Schellhammer, Karl Sebastian and Vangerven, Tim and R{\"u}ckert, Janna E. and Piersimoni, Fortunato and Scholz, Reinhard and Zeika, Olaf and Fan, Yeli and Barlow, Stephen and Neher, Dieter and Marder, Seth R. and Manca, Jean and Spoltore, Donato and Cuniberti, Gianaurelio and Ortmann, Frank}, title = {Absorption Tails of Donor}, series = {Journal of the American Chemical Society}, volume = {139}, journal = {Journal of the American Chemical Society}, number = {4}, publisher = {American Chemical Society}, address = {Washington}, issn = {0002-7863}, doi = {10.1021/jacs.6b12857}, pages = {1699 -- 1704}, year = {2017}, abstract = {In disordered organic semiconductors, the transfer of a rather localized charge carrier from one site to another triggers a deformation of the molecular structure quantified by the intramolecular relaxation energy. A similar structural relaxation occurs upon population of intermolecular charge-transfer (CT) states formed at organic electron donor (D)-acceptor (A) interfaces. Weak CT absorption bands for D A complexes occur at photon energies below the optical gaps of both the donors and the C-60 acceptor as a result of optical transitions from the neutral ground state to the ionic CT state. In this work, we show that temperature-activated intramolecular vibrations of the ground state play a major role in determining the line shape of such CT absorption bands. This allows us to extract values for the relaxation energy related to the geometry change from neutral to ionic CT complexes. Experimental values for the relaxation energies of 20 D:C-60 CT complexes correlate with values calculated within density functional theory. These results provide an experimental method for determining the polaron relaxation energy in solid-state organic D-A blends and show the importance of a reduced relaxation energy, which we introduce to characterize thermally activated CT processes.}, language = {en} } @article{ZohselHolzHohmetal.2017, author = {Zohsel, Katrin and Holz, Nathalie E. and Hohm, Erika and Schmidt, Martin H. and Esser, G{\"u}nter and Brandeis, Daniel and Banaschewski, Tobias and Laucht, Manfred}, title = {Fewer self-reported depressive symptoms in young adults exposed to maternal depressed mood during pregnancy}, series = {Journal of Affective Disorders}, volume = {209}, journal = {Journal of Affective Disorders}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0165-0327}, doi = {10.1016/j.jad.2016.08.059}, pages = {155 -- 162}, year = {2017}, abstract = {Background: Depressed mood is prevalent during pregnancy, with accumulating evidence suggesting an impact on developmental outcome in the offspring. However, the long-term effects of prenatal maternal depression regarding internalizing psychopathology in the offspring are as yet unclear. Results: In n=85 young adults exposed to prenatal maternal depressed mood, no significantly higher risk for a diagnosis of depressive disorder was observed. However, they reported significantly lower levels of depressive symptoms. This association was especially pronounced when prenatal maternal depressed mood was present during the first trimester of pregnancy and when maternal mood was depressed pre- as well as postnatally. At an uncorrected level only, prenatal maternal depressed mood was associated with decreased amygdala volume. Limitations: Prenatal maternal depressed mood was not assessed during pregnancy, but shortly after childbirth. No diagnoses of maternal clinical depression during pregnancy were available. Conclusions: Self-reported depressive symptoms do not imply increased, but rather decreased symptom levels in young adults who were exposed to prenatal maternal depressed mood. A long-term perspective may be important when considering consequences of prenatal risk factors.}, language = {en} }