@article{JordanFechlerXuetal.2015, author = {Jordan, Thomas and Fechler, Nina and Xu, Jingsan and Brenner, Thomas J. K. and Antonietti, Markus and Shalom, Menny}, title = {"Caffeine Doping" of Carbon/Nitrogen-Based Organic Catalysts: Caffeine as a Supramolecular Edge Modifier for the Synthesis of Photoactive Carbon Nitride Tubes}, series = {ChemCatChem : heterogeneous \& homogeneous \& bio- \& nano-catalysis ; a journal of ChemPubSoc Europe}, volume = {7}, journal = {ChemCatChem : heterogeneous \& homogeneous \& bio- \& nano-catalysis ; a journal of ChemPubSoc Europe}, number = {18}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1867-3880}, doi = {10.1002/cctc.201500343}, pages = {2826 -- 2830}, year = {2015}, abstract = {An alternative method for the structure tuning of carbon nitride materials by using a supramolecular approach in combination with caffeine as lining-agent is described. The self-assembly of the precursor complex consisting of melamine and cyanuric acid can be controlled by this doping molecule in terms of morphology, electronic, and photophysical properties. Caffeine is proposed to insert as an edge-molecule eventually leading to hollow tube-like carbon nitride structures with improved efficiency of charge formation. Compared to the bulk carbon nitride, the caffeine-doped analogue possesses a higher photocatalytic activity for the degradation of rhodamineB dye. Furthermore, this approach is also shown to be suitable for the modification of carbon nitride electrodes.}, language = {en} } @article{Riemer2015, author = {Riemer, Nathanael}, title = {"So it happened that we went to war because we were Zionists, and not: even though we are Jews." Nationalist-Jewish German Patriotism at the Start of World War I as Reflected in the J{\"u}dische Rundschau}, series = {Historisches Jahrbuch}, volume = {135}, journal = {Historisches Jahrbuch}, publisher = {Alber}, address = {Freiburg Breisgau}, issn = {0018-2621}, pages = {412 -- 452}, year = {2015}, abstract = {The following article aims to show how the Zionist movement defined its loyalty to Zionism, Germany, and German culture, as well as its reaction to the First World War. Central to the Zionist movement was the "creation of a home for Jewish people secured by public law." This is why superficial examinations assume that for Zionists the conflicts of the European powers were important only as they affected the pursuit of their own political agendas, an impression intensified by their posture of reserve towards military service. Crucial for Zionist positions on the First World War are the discourses revolving around the relationship between German culture, patriotism, and loyalty within the movement. This project is conducted with the help of the Judische Rundschau (JR; Jewish Review), which functions as the official organ of the "Zionistische Vereinigung fur Deutschland" (ZVfD; Zionist Association of Germany).}, language = {de} } @article{HurleySchwarz2015, author = {Hurley, Andrew Wright and Schwarz, Anja}, title = {"The greatest son of our Heimat": reading German Leichhardts across the National Socialist era}, series = {Journal of Australian studies}, volume = {39}, journal = {Journal of Australian studies}, number = {4}, publisher = {Routledge, Taylor \& Francis Group}, address = {Abingdon}, issn = {1444-3058}, doi = {10.1080/14443058.2015.1076025}, pages = {529 -- 545}, year = {2015}, abstract = {The article discusses German commemorations of Ludwig Leichhardt (1813-1848) in the National Socialist era when officials, journalists, educators and writers, spurred by the double anniversary of the explorer's 125th birthday and the 90th anniversary of his disappearance, began to re-imagine the explorer's life and fate in the light of the ideological imperatives of the day. Our analysis of this period pays particular attention to how these reimagined Leichhardts emphasise or neglect some of the key elements that make up his story to this day, among them: Leichhardt's ethnicity; his sense of attachment to place and home; his homosocial relationships; his evasion of Prussian military service; his role in the British colonial project; and finally, his engagements with Aborigines. On the one hand, our analysis reveals, how Leichhardt was portrayed first on the local and, later, the national level in ways that increasingly sought to elide ambiguous aspects of his life and deeds. However, it also uncovers some of the ideological labour required to render him useful to the National Socialist cause. Often enough, these re-imagined Leichhardts escaped party politics, and cast up some of the logical inconsistencies and limits to key terms in National Socialist thinking.}, language = {en} } @misc{Wiese2015, author = {Wiese, Heike}, title = {"This migrants' babble is not a German dialect!"}, series = {Postprints der Universit{\"a}t Potsdam : Philosopische Fakult{\"a}t}, journal = {Postprints der Universit{\"a}t Potsdam : Philosopische Fakult{\"a}t}, number = {157}, issn = {1866-8380}, doi = {10.25932/publishup-41476}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-414764}, pages = {28}, year = {2015}, abstract = {This article investigates a public debate in Germany that put a special spotlight on the interaction of standard language ideologies with social dichotomies, centering on the question of whether Kiezdeutsch, a new way of speaking in multilingual urban neighbourhoods, is a legitimate German dialect. Based on a corpus of emails and postings to media websites, I analyse central topoi in this debate and an underlying narrative on language and identity. Central elements of this narrative are claims of cultural elevation and cultural unity for an idealised standard language High German', a view of German dialects as part of a national folk culture, and the construction of an exclusive in-group of German' speakers who own this language and its dialects. The narrative provides a potent conceptual frame for the Othering of Kiezdeutsch and its speakers, and for the projection of social and sometimes racist deliminations onto the linguistic plane.}, language = {en} } @article{Wiese2015, author = {Wiese, Heike}, title = {"This migrants' babble is not a German dialect!": The interaction of standard language ideology and 'us'/'them' dichotomies in the public discourse on a multiethnolect}, series = {Language in society}, volume = {44}, journal = {Language in society}, number = {3}, publisher = {Cambridge Univ. Press}, address = {New York}, issn = {0047-4045}, doi = {10.1017/S0047404515000226}, pages = {341 -- 368}, year = {2015}, abstract = {This article investigates a public debate in Germany that put a special spotlight on the interaction of standard language ideologies with social dichotomies, centering on the question of whether Kiezdeutsch, a new way of speaking in multilingual urban neighbourhoods, is a legitimate German dialect. Based on a corpus of emails and postings to media websites, I analyse central topoi in this debate and an underlying narrative on language and identity. Central elements of this narrative are claims of cultural elevation and cultural unity for an idealised standard language High German', a view of German dialects as part of a national folk culture, and the construction of an exclusive in-group of German' speakers who own this language and its dialects. The narrative provides a potent conceptual frame for the Othering of Kiezdeutsch and its speakers, and for the projection of social and sometimes racist deliminations onto the linguistic plane.}, language = {en} } @article{SchrapersHartmannKositzkietal.2015, author = {Schrapers, Peer and Hartmann, Tobias and Kositzki, Ramona and Dau, Holger and Reschke, Stefan and Schulzke, Carola and Leimk{\"u}hler, Silke and Haumann, Michael}, title = {'Sulfido and Cysteine Ligation Changes at the Molybdenum Cofactor during Substrate Conversion by Formate Dehydrogenase (FDH) from Rhodobacter capsulatus}, series = {Inorganic chemistry}, volume = {54}, journal = {Inorganic chemistry}, number = {7}, publisher = {American Chemical Society}, address = {Washington}, issn = {0020-1669}, doi = {10.1021/ic502880y}, pages = {3260 -- 3271}, year = {2015}, abstract = {Formate dehydrogenase (FDH) enzymes are attractive catalysts for potential carbon dioxide conversion applications. The FDH from Rhodobacter capsulatus (RcFDH) binds a bis-molybdopterin-guanine-dinucleotide (bis-MGD) cofactor, facilitating reversible formate (HCOO-) to CO2 oxidation. We characterized the molecular structure of the active site of wildtype RcFDH and protein variants using X-ray absorption spectroscopy (XAS) at the Mo K-edge. This approach has revealed concomitant binding of a sulfido ligand (Mo=S) and a conserved cysteine residue (S(Cys386)) to Mo(VI) in the active oxidized molybdenum cofactor (Moco), retention of such a coordination motif at Mo(V) in a chemically reduced enzyme, and replacement of only the S(Cys386) ligand by an oxygen of formate upon Mo(IV) formation. The lack of a Mo=S bond in RcFDH expressed in the absence of FdsC implies specific metal sulfuration by this bis-MGD binding chaperone. This process still functioned in the Cys386Ser variant, showing no Mo-S(Cys386) ligand, but retaining a Mo=S bond. The C386S variant and the protein expressed without FdsC were inactive in formate oxidation, supporting that both Moligands are essential for catalysis. Low-pH inhibition of RcFDH was attributed to protonation at the conserved His387, supported by the enhanced activity of the His387Met variant at low pH, whereas inactive cofactor species showed sulfido-to-oxo group exchange at the Mo ion. Our results support that the sulfido and S(Cys386) ligands at Mo and a hydrogen-bonded network including His387 are crucial for positioning, deprotonation, and oxidation of formate during the reaction cycle of RcFDH.}, language = {en} } @article{PazBecerraSilvaetal.2015, author = {Paz, Cristian and Becerra, Jose and Silva, Mario and Burgos, Viviana and Heydenreich, Matthias and Schmidt, Bernd and Thu Tran, and Vetter, Irina}, title = {(-)-Pentylsedinine, a New Alkaloid from the Leaves of Lobelia tupa with Agonist Activity at Nicotinic Acetylcholine Receptor}, series = {Natural product communications : an international journal for communications and reviews}, volume = {10}, journal = {Natural product communications : an international journal for communications and reviews}, number = {8}, publisher = {NPC}, address = {Westerville}, issn = {1934-578X}, pages = {1355 -- 1357}, year = {2015}, abstract = {Lobelia tupa, also called devil's tobacco, is a native plant from the center-south of Chile which has been used by the native people of Chile as a hallucinogenic and anesthetic plant. A new piperidine alkaloid, called pentylsedinine, which comprises five carbons in the side chain, was isolated from the aerial part of L. tupa, along with lobeline and lobelanidine. The structure was established on the basis of 1D and 2D NMR spectroscopy. While lobeline is a neutral antagonist at alpha 3 beta 2/alpha 3 beta 4 nAChR and alpha 7 nAChR, both lobelanidine and pentylsedinine act as partial agonists at nAChR}, language = {en} } @article{ShakiSeryFischer2015, author = {Shaki, Samuel and Sery, Noa and Fischer, Martin H.}, title = {1 + 2 is more than 2 + 1: Violations of commutativity and identity axioms in mental arithmetic}, series = {Journal of cognitive psychology}, volume = {27}, journal = {Journal of cognitive psychology}, number = {4}, publisher = {Routledge, Taylor \& Francis Group}, address = {Abingdon}, issn = {2044-5911}, doi = {10.1080/20445911.2014.973414}, pages = {471 -- 477}, year = {2015}, abstract = {Over the past decade or so, a large number of studies have revealed that conceptual meaning is sensitive to situational context. More recently, similar contextual influences have been documented in the domain of number knowledge. Here we show such context dependency in a length production task. Adult participants saw single digit addition problems of the form n1 + n2 and produced the sum by changing bi-directionally the length of a horizontally extended line, using radially arranged buttons. We found that longer lines were produced when n1 < n2 compared to n1 > n2 and that unit size increased with result size. Thus, the mathematical axioms of commutativity and identity do not seem to hold in mental addition. We discuss implications of these observations for our understanding of cognitive mechanisms involved in mental arithmetic and for situated cognition generally.}, language = {en} } @phdthesis{Bendadani2015, author = {Bendadani, Carolin}, title = {1-Methylpyren: Biotransformation und Gentoxizit{\"a}t}, school = {Universit{\"a}t Potsdam}, pages = {188}, year = {2015}, language = {en} } @article{Haarhuis2015, author = {Haarhuis, Daniela}, title = {10 Jahre Responsibility to Protect : Ein Sieg f{\"u}r die Menschenrechte?}, series = {MenschenRechtsMagazin : MRM ; Informationen, Meinungen, Analysen}, volume = {20}, journal = {MenschenRechtsMagazin : MRM ; Informationen, Meinungen, Analysen}, number = {1}, issn = {1434-2820}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-84221}, pages = {19 -- 28}, year = {2015}, language = {de} } @article{KolocourisKochKleinpeteretal.2015, author = {Kolocouris, Antonios and Koch, Andreas and Kleinpeter, Erich and Stylianakis, Ioannis}, title = {2-Substituted and 2,2-disubstituted adamantane derivatives as models for studying substituent chemical shifts and C-H-ax center dot center dot center dot Y-ax cyclohexane contacts-results from experimental and theoretical NMR spectroscopic chemical shifts and DFT structures}, series = {Tetrahedron}, volume = {71}, journal = {Tetrahedron}, number = {16}, publisher = {Elsevier}, address = {Oxford}, issn = {0040-4020}, doi = {10.1016/j.tet.2015.01.044}, pages = {2463 -- 2481}, year = {2015}, abstract = {The complete H-1 and C-13 NMR chemical shifts assignment for various 2-substituted and 2,2-disubstituted adamantane derivatives 1-38 in CDCl3 solution was realized on the basis of NMR experiments combined with chemical structure information and DFT-GIAO (B3LYP/6-31+G(d,p)-GIAO) calculations of chemical shifts in solution. Substituent-induced C-13 NMR chemical shifts (SCS) are discussed. C-H-ax center dot center dot center dot Y-ax contacts are a textbook prototype of steric hindrance in organic chemistry. The nature of these contacts will be further investigated in this work on basis of new adamantane derivatives, which are substituted at C-2 to provide models for 1,4-C-H-ax center dot center dot center dot Y-ax and 1,5-C-H-ax center dot center dot center dot Y-ax contacts. The B3LYP/6-31+G(d,p) calculations predicted the presence of NBO hyperconjugative attractive interactions between C-H-ax and Y-ax groups along C-H-ax center dot center dot center dot Y-ax contacts. The H-1 NMR signal separation, Delta delta(gamma-CH2), reflects the strength of the H-bonded C-H-ax center dot center dot center dot Y-ax contact. (C) 2015 Elsevier Ltd. All rights reserved.}, language = {en} } @book{OPUS4-61497, title = {20 Jahre MenschenRechtsZentrum}, editor = {Gunnarsson, Logi and Zimmermann, Andreas}, publisher = {BWV Berliner Wissenschafts-Verlag}, address = {Berlin}, pages = {38}, year = {2015}, language = {de} } @article{EvansvanLoonHainichetal.2015, author = {Evans, Chris J. and van Loon, Jacco Th and Hainich, Rainer and Bailey, M.}, title = {2dF-AAOmega spectroscopy of massive stars in the Magellanic Clouds The north-eastern region of the Large Magellanic Cloud}, series = {Astronomy and astrophysics : an international weekly journal}, volume = {584}, journal = {Astronomy and astrophysics : an international weekly journal}, publisher = {EDP Sciences}, address = {Les Ulis}, issn = {1432-0746}, doi = {10.1051/0004-6361/201525882}, pages = {19}, year = {2015}, abstract = {We present spectral classifications from optical spectroscopy of 263 massive stars in the north-eastern region of the Large Magellanic Cloud. The observed two-degree field includes the massive 30 Doradus star-forming region, the environs of SN1987A, and a number of star-forming complexes to the south of 30 Dor. These are the first classifications for the majority (203) of the stars and include eleven double-lined spectroscopic binaries. The sample also includes the first examples of early OC-type spectra (AA Omega 30 Dor 248 and 280), distinguished by the weakness of their nitrogen spectra and by C IV lambda 4658 emission. We propose that these stars have relatively unprocessed CNO abundances compared to morphologically normal O-type stars, indicative of an earlier evolutionary phase. From analysis of observations obtained on two consecutive nights, we present radial-velocity estimates for 233 stars, finding one apparent single-lined binary and nine (>3 sigma) outliers compared to the systemic velocity; the latter objects could be runaway stars or large-amplitude binary systems and further spectroscopy is required to investigate their nature.}, language = {en} } @article{MaduraClementelGulletal.2015, author = {Madura, T. I. and Clementel, N. and Gull, T. R. and Kruip, C. J. H. and Paardekooper, J.-P. and Icke, V.}, title = {3D hydrodynamical and radiative transfer modeling of η Carinae's colliding winds}, series = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, journal = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-87930}, pages = {163 -- 166}, year = {2015}, abstract = {We present results of full 3D hydrodynamical and radiative transfer simulations of the colliding stellar winds in the massive binary system η Carinae. We accomplish this by applying the SimpleX algorithm for 3D radiative transfer on an unstructured Voronoi-Delaunay grid to recent 3D smoothed particle hydrodynamics (SPH) simulations of the binary colliding winds. We use SimpleX to obtain detailed ionization fractions of hydrogen and helium, in 3D, at the resolution of the original SPH simulations. We investigate several computational domain sizes and Luminous Blue Variable primary star mass-loss rates. We furthermore present new methods of visualizing and interacting with output from complex 3D numerical simulations, including 3D interactive graphics and 3D printing. While we initially focus on η Car, the methods employed can be applied to numerous other colliding wind (WR 140, WR 137, WR 19) and dusty `pinwheel' (WR 104, WR 98a) binary systems. Coupled with 3D hydrodynamical simulations, SimpleX simulations have the potential to help determine the regions where various observed time-variable emission and absorption lines form in these unique objects.}, language = {en} } @article{ReyesIturbideVelazquezRosado2015, author = {Reyes-Iturbide, J. and Vel{\´a}zquez, Pablo F. and Rosado, M.}, title = {3D numerical model for NGC 6888 Nebula}, series = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, journal = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-88485}, pages = {363}, year = {2015}, abstract = {We present 3D numerical simulations of the NGC6888 nebula considering the proper motion and the evolution of the star, from the red supergiant (RSG) to the Wolf-Rayet (WR) phase. Our simulations reproduce the limb-brightened morphology observed in [OIII] and X-ray emission maps. The synthetic maps computed by the numerical simulations show filamentary and clumpy structures produced by instabilities triggered in the interaction between the WR wind and the RSG shell.}, language = {en} } @phdthesis{Balk2015, author = {Balk, Maria}, title = {3D structured shape-memory hydrogels with enzymatically-induced shape shifting}, school = {Universit{\"a}t Potsdam}, pages = {128}, year = {2015}, language = {en} } @article{AllroggenvanSchaikTronicke2015, author = {Allroggen, Niklas and van Schaik, N. Loes M. B. and Tronicke, Jens}, title = {4D ground-penetrating radar during a plot scale dye tracer experiment}, series = {Journal of applied geophysics}, volume = {118}, journal = {Journal of applied geophysics}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0926-9851}, doi = {10.1016/j.jappgeo.2015.04.016}, pages = {139 -- 144}, year = {2015}, abstract = {Flow phenomena in the unsaturated zone are highly variable in time and space. Thus, it is challenging to measure and monitor such processes under field conditions. Here, we present a new setup and interpretation approach for combining a dye tracer experiment with a 4D ground-penetrating radar (GPR) survey. Therefore, we designed a rainfall experiment during which we measured three surface-based 3D GPR surveys using a pair of 500 MHz antennas. Such a survey setup requires accurate acquisition and processing techniquesto extract time-lapse information supporting the interpretation of selected cross-sections photographed after excavating the site. Our results reveal patterns of traveltime changes in the measured GPR data, which are associated with soil moisture changes. As distinct horizons are present at our site, such changes can be quantified and transferred into changes in total soil moisture content. Our soil moisture estimates are similar to the amount of infiltrated water, which confirms our experimental approach and makes us confident for further developing this strategy, especially, with respect to improving the temporal and spatial resolution. (C) 2015 Elsevier B.V. All rights reserved.}, language = {en} } @article{WichuraJacobsLinetal.2015, author = {Wichura, Henry and Jacobs, Louis L. and Lin, Andrew and Polcyn, Michael J. and Manthi, Fredrick K. and Winkler, Dale A. and Strecker, Manfred and Clemens, Matthew}, title = {A 17-My-old whale constrains onset of uplift and climate change in east Africa}, series = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {112}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {13}, publisher = {National Acad. of Sciences}, address = {Washington}, issn = {0027-8424}, doi = {10.1073/pnas.1421502112}, pages = {3910 -- 3915}, year = {2015}, abstract = {Timing and magnitude of surface uplift are key to understanding the impact of crustal deformation and topographic growth on atmospheric circulation, environmental conditions, and surface processes. Uplift of the East African Plateau is linked to mantle processes, but paleoaltimetry data are too scarce to constrain plateau evolution and subsequent vertical motions associated with rifting. Here, we assess the paleotopographic implications of a beaked whale fossil (Ziphiidae) from the Turkana region of Kenya found 740 km inland from the present-day coastline of the Indian Ocean at an elevation of 620 m. The specimen is similar to 17 My old and represents the oldest derived beaked whale known, consistent with molecular estimates of the emergence of modern straptoothed whales (Mesoplodon). The whale traveled from the Indian Ocean inland along an eastward-directed drainage system controlled by the Cretaceous Anza Graben and was stranded slightly above sea level. Surface uplift from near sea level coincides with paleoclimatic change from a humid environment to highly variable and much drier conditions, which altered biotic communities and drove evolution in east Africa, including that of primates.}, language = {en} } @article{SrivastavaKehrigKanthariaetal.2015, author = {Srivastava, S. and Kehrig, C. and Kantharia, N. G. and P{\´e}rez-Montero, E. and V{\´i}lchez, J. M. and Iglesias-P{\´a}ramo, J. and Janardhan, P.}, title = {A 2D view of Wolf-Rayet Galaxies}, series = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, journal = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-87650}, pages = {59 -- 62}, year = {2015}, abstract = {The main objective of this work is to investigate the evolution of massive stars, and the interplay between them and the ionized gas for a sample of local metal-poor Wolf-Rayet galaxies. Optical integral field spectrocopy was used in combination with multi-wavelength radio data. Combining optical and radio data, we locate Wolf-Rayet stars and supernova remnants across the Wolf-Rayet galaxies to study the spatial correlation between them. This study will shed light on the massive star formation and its feedback, and will help us to better understand distant star-forming galaxies.}, language = {en} } @unpublished{PetrocziBackhouseBarkoukisetal.2015, author = {Petroczi, Andrea and Backhouse, Susan H. and Barkoukis, Vassilis and Brand, Ralf and Elbe, Anne-Marie and Lazuras, Larnbros and Lucidi, Fabio}, title = {A call for policy guidance on psychometric testing in doping control in sport}, series = {International journal of drug policy}, volume = {26}, journal = {International journal of drug policy}, number = {11}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0955-3959}, doi = {10.1016/j.drugpo.2015.04.022}, pages = {1130 -- 1139}, year = {2015}, abstract = {One of the fundamental challenges in anti-doping is identifying athletes who use, or are at risk of using, prohibited performance enhancing substances. The growing trend to employ a forensic approach to doping control aims to integrate information from social sciences (e.g., psychology of doping) into organised intelligence to protect clean sport. Beyond the foreseeable consequences of a positive identification as a doping user, this task is further complicated by the discrepancy between what constitutes a doping offence in the World Anti-Doping Code and operationalized in doping research. Whilst psychology plays an important role in developing our understanding of doping behaviour in order to inform intervention and prevention, its contribution to the array of doping diagnostic tools is still in its infancy. In both research and forensic settings, we must acknowledge that (1) socially desirable responding confounds self-reported psychometric test results and (2) that the cognitive complexity surrounding test performance means that the response-time based measures and the lie detector tests for revealing concealed life-events (e.g., doping use) are prone to produce false or non-interpretable outcomes in field settings. Differences in social-cognitive characteristics of doping behaviour that are tested at group level (doping users vs. non-users) cannot be extrapolated to individuals; nor these psychometric measures used for individual diagnostics. In this paper, we present a position statement calling for policy guidance on appropriate use of psychometric assessments in the pursuit of clean sport. We argue that, to date, both self-reported and response-time based psychometric tests for doping have been designed, tested and validated to explore how athletes feel and think about doping in order to develop a better understanding of doping behaviour, not to establish evidence for doping. A false 'positive' psychological profile for doping affects not only the individual 'clean' athlete but also their entourage, their organisation and sport itself. The proposed policy guidance aims to protect the global athletic community against social, ethical and legal consequences from potential misuse of psychological tests, including erroneous or incompetent applications as forensic diagnostic tools in both practice and research. (C) 2015 Elsevier B.V. All rights reserved.}, language = {en} } @misc{BeninaRibeiroGechevetal.2015, author = {Benina, Maria and Ribeiro, Dimas Mendes and Gechev, Tsanko S. and M{\"u}ller-R{\"o}ber, Bernd and Schippers, Jos H. M.}, title = {A cell type-specific view on the translation of mRNAs from ROS-responsive genes upon paraquat treatment of Arabidopsis thaliana leaves}, series = {Plant, cell \& environment : cell physiology, whole-plant physiology, community physiology}, volume = {38}, journal = {Plant, cell \& environment : cell physiology, whole-plant physiology, community physiology}, number = {2}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {0140-7791}, doi = {10.1111/pce.12355}, pages = {349 -- 363}, year = {2015}, abstract = {Oxidative stress causes dramatic changes in the expression levels of many genes. The formation of a functional protein through successful mRNA translation is central to a coordinated cellular response. To what extent the response towards reactive oxygen species (ROS) is regulated at the translational level is poorly understood. Here we analysed leaf- and tissue-specific translatomes using a set of transgenic Arabidopsis thaliana lines expressing a FLAG-tagged ribosomal protein to immunopurify polysome-bound mRNAs before and after oxidative stress. We determined transcript levels of 171 ROS-responsive genes upon paraquat treatment, which causes formation of superoxide radicals, at the whole-organ level. Furthermore, the translation of mRNAs was determined for five cell types: mesophyll, bundle sheath, phloem companion, epidermal and guard cells. Mesophyll and bundle sheath cells showed the strongest response to paraquat treatment. Interestingly, several ROS-responsive transcription factors displayed cell type-specific translation patterns, while others were translated in all cell types. In part, cell type-specific translation could be explained by the length of the 5-untranslated region (5-UTR) and the presence of upstream open reading frames (uORFs). Our analysis reveals insights into the translational regulation of ROS-responsive genes, which is important to understanding cell-specific responses and functions during oxidative stress. The study illustrates the response of different Arabidopsis thaliana leaf cells and tissues to oxidative stress at the translational level, an aspect of reactive oxygen species (ROS) biology that has been little studied in the past. Our data reveal insights into how translational regulation of ROS-responsive genes is fine-tuned at the cellular level, a phenomenon contributing to the integrated physiological response of leaves to stresses involving changes in ROS levels.}, language = {en} } @article{FedchenkoTarkhanov2015, author = {Fedchenko, Dmitry and Tarkhanov, Nikolai Nikolaevich}, title = {A Class of Toeplitz Operators in Several Variables}, series = {Advances in applied Clifford algebras}, volume = {25}, journal = {Advances in applied Clifford algebras}, number = {4}, publisher = {Springer}, address = {Basel}, issn = {0188-7009}, doi = {10.1007/s00006-015-0546-9}, pages = {811 -- 828}, year = {2015}, abstract = {We introduce the concept of Toeplitz operator associated with the Laplace-Beltrami operator on a compact Riemannian manifold with boundary. We characterise those Toeplitz operators which are Fredholm, thus initiating the index theory.}, language = {en} } @article{EhlertKroenerSaalfrank2015, author = {Ehlert, Christopher and Kr{\"o}ner, Dominik and Saalfrank, Peter}, title = {A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using oligomer models}, series = {Journal of electron spectroscopy and related phenomena : the international journal on theoretical and experimental aspects of electron spectroscopy}, volume = {199}, journal = {Journal of electron spectroscopy and related phenomena : the international journal on theoretical and experimental aspects of electron spectroscopy}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0368-2048}, doi = {10.1016/j.elspec.2014.12.007}, pages = {38 -- 45}, year = {2015}, abstract = {X-ray photoelectron spectroscopy (XPS) is a powerful tool for probing the local chemical environment of atoms near surfaces. When applied to soft matter, such as polymers, XPS spectra are frequently shifted and broadened due to thermal atom motion and by interchain interactions. We present a combined quantum mechanical QM/molecular dynamics (MD) simulation of X-ray photoelectron spectra of polyvinyl alcohol (PVA) using oligomer models in order to account for and quantify these effects on the XPS (C1s) signal. In our study, molecular dynamics at finite temperature were performed with a classical forcefield and by ab initio MD (AIMD) using the Car-Parrinello method. Snapshots along, the trajectories represent possible conformers and/or neighbouring environments, with different C1s ionization potentials for individual C atoms leading to broadened XPS peaks. The latter are determined by Delta-Kohn Sham calculations. We also examine the experimental practice of gauging XPS (C1s) signals of alkylic C-atoms in C-containing polymers to the C1s signal of polyethylene. We find that (i) the experimental XPS (C1s) spectra of PVA (position and width) can be roughly represented by single-strand models, (ii) interchain interactions lead to red-shifts of the XPS peaks by about 0.6 eV, and (iii) AIMD simulations match the findings from classical MD semi-quantitatively. Further, (iv) the gauging procedure of XPS (C1s) signals to the values of PE, introduces errors of about 0.5 eV. (C) 2014 Elsevier B.V. All rights reserved.}, language = {en} } @article{WiggeringSteinhardt2015, author = {Wiggering, Hubert and Steinhardt, Uta}, title = {A conceptual model for site-specific agricultural land-use}, series = {Ecological modelling : international journal on ecological modelling and engineering and systems ecolog}, volume = {295}, journal = {Ecological modelling : international journal on ecological modelling and engineering and systems ecolog}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0304-3800}, doi = {10.1016/j.ecolmodel.2014.08.011}, pages = {42 -- 46}, year = {2015}, abstract = {Land-use concepts provide decision support for the most efficient usage options according to sustainable development and multifunctionality requirements. However, developments in landscape-related, agricultural production schemes are primarily driven by economic benefits. Therefore, most agricultural land-use concepts tackle particular problems or interests and lack a systemic perspective. As a result, we discuss a conceptual model for future site-specific agricultural land-use with an inbuilt requirement for adequate experimental sites to enable monitoring systems for a new generation of ecosystem models and for new approaches to address science-stakeholder interactions.}, language = {en} } @misc{MuehlenbruchKuxhausPencinaetal.2015, author = {M{\"u}hlenbruch, Kristin and Kuxhaus, Olga and Pencina, Michael J. and Boeing, Heiner and Liero, Hannelore and Schulze, Matthias Bernd}, title = {A confidence ellipse for the Net Reclassification Improvement}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch Naturwissenschaftliche Reihe}, number = {825}, issn = {1866-8372}, doi = {10.25932/publishup-42737}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-427371}, pages = {299 -- 304}, year = {2015}, abstract = {The Net Reclassification Improvement (NRI) has become a popular metric for evaluating improvement in disease prediction models through the past years. The concept is relatively straightforward but usage and interpretation has been different across studies. While no thresholds exist for evaluating the degree of improvement, many studies have relied solely on the significance of the NRI estimate. However, recent studies recommend that statistical testing with the NRI should be avoided. We propose using confidence ellipses around the estimated values of event and non-event NRIs which might provide the best measure of variability around the point estimates. Our developments are illustrated using practical examples from EPIC-Potsdam study.}, language = {en} } @article{MuehlenbruchKuxhausPencinaetal.2015, author = {M{\"u}hlenbruch, Kristin and Kuxhaus, Olga and Pencina, Michael J. and Boeing, Heiner and Liero, Hannelore and Schulze, Matthias Bernd}, title = {A confidence ellipse for the Net Reclassification Improvement}, series = {European journal of epidemiology}, volume = {30}, journal = {European journal of epidemiology}, number = {4}, publisher = {Springer}, address = {Dordrecht}, issn = {0393-2990}, doi = {10.1007/s10654-015-0001-1}, pages = {299 -- 304}, year = {2015}, abstract = {The Net Reclassification Improvement (NRI) has become a popular metric for evaluating improvement in disease prediction models through the past years. The concept is relatively straightforward but usage and interpretation has been different across studies. While no thresholds exist for evaluating the degree of improvement, many studies have relied solely on the significance of the NRI estimate. However, recent studies recommend that statistical testing with the NRI should be avoided. We propose using confidence ellipses around the estimated values of event and non-event NRIs which might provide the best measure of variability around the point estimates. Our developments are illustrated using practical examples from EPIC-Potsdam study.}, language = {en} } @article{ReyesPerezMorissetPenaetal.2015, author = {Reyes-P{\´e}rez, J. and Morisset, C. and Pena, M. and Mesa-Delgado, A.}, title = {A consistent spectral model of WR 136 and its associated bubble NGC 6888}, series = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, journal = {Wolf-Rayet Stars : Proceedings of an International Workshop held in Potsdam, Germany, 1.-5. June 2015}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-88274}, pages = {321 -- 324}, year = {2015}, abstract = {We analyse whether a stellar atmosphere model computed with the code CMFGEN provides an optimal description of the stellar observations of WR 136 and simultaneously reproduces the nebular observations of NGC 6888, such as the ionization degree, which is modelled with the pyCloudy code. All the observational material available (far and near UV and optical spectra) were used to constrain such models. We found that the stellar temperature T∗, at τ = 20, can be in a range between 70 000 and 110 000 K, but when using the nebula as an additional restriction, we found that the stellar models with T∗ ∼ 70 000 K represent the best solution for both, the star and the nebula.}, language = {en} } @article{CorcoranNicholsPabloetal.2015, author = {Corcoran, Michael F. and Nichols, Joy S. and Pablo, Herbert and Shenar, Tomer and Pollock, Andy M. T. and Waldron, Wayne L. and Moffat, Anthony F. J. and Richardson, Noel D. and Russell, Christopher M. P. and Hamaguchi, Kenji and Huenemoerder, David P. and Oskinova, Lida and Hamann, Wolf-Rainer and Naze, Yael and Ignace, Richard and Evans, Nancy Remage and Lomax, Jamie R. and Hoffman, Jennifer L. and Gayley, Kenneth and Owocki, Stanley P. and Leutenegger, Maurice and Gull, Theodore R. and Hole, Karen Tabetha and Lauer, Jennifer and Iping, Rosina C.}, title = {A coordinated X-Ray and optical campaign of the nearest massive eclipsing binary, delta ORIONIS Aa. I. Overview of thr X-Ray spectrum}, series = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, volume = {809}, journal = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, number = {2}, publisher = {IOP Publ. Ltd.}, address = {Bristol}, issn = {0004-637X}, doi = {10.1088/0004-637X/809/2/132}, pages = {15}, year = {2015}, abstract = {We present an overview of four deep phase-constrained Chandra HETGS X-ray observations of delta Ori A. Delta Ori A is actually a triple system that includes the nearest massive eclipsing spectroscopic binary, delta Ori Aa, the only such object that can be observed with little phase-smearing with the Chandra gratings. Since the fainter star, delta Ori Aa2, has a much lower X-ray luminosity than the brighter primary (delta Ori Aa1), delta Ori Aa provides a unique system with which to test the spatial distribution of the X-ray emitting gas around delta Ori Aa1 via occultation by the photosphere of, and wind cavity around, the X-ray dark secondary. Here we discuss the X-ray spectrum and X-ray line profiles for the combined observation, having an exposure time of nearly 500 ks and covering nearly the entire binary orbit. The companion papers discuss the X-ray variability seen in the Chandra spectra, present new space-based photometry and ground-based radial velocities obtained simultaneously with the X-ray data to better constrain the system parameters, and model the effects of X-rays on the optical and UV spectra. We find that the X-ray emission is dominated by embedded wind shock emission from star Aa1, with little contribution from the tertiary star Ab or the shocked gas produced by the collision of the wind of Aa1 against the surface of Aa2. We find a similar temperature distribution to previous X-ray spectrum analyses. We also show that the line half-widths are about 0.3-0.5 times the terminal velocity of the wind of star Aa1. We find a strong anti-correlation between line widths and the line excitation energy, which suggests that longer-wavelength, lower-temperature lines form farther out in the wind. Our analysis also indicates that the ratio of the intensities of the strong and weak lines of Fe XVII and Ne X are inconsistent with model predictions, which may be an effect of resonance scattering.}, language = {en} } @article{NicholsHuenemoerderCorcoranetal.2015, author = {Nichols, Joy and Huenemoerder, David P. and Corcoran, Michael F. and Waldron, Wayne and Naze, Yael and Pollock, Andy M. T. and Moffat, Anthony F. J. and Lauer, Jennifer and Shenar, Tomer and Russell, Christopher M. P. and Richardson, Noel D. and Pablo, Herbert and Evans, Nancy Remage and Hamaguchi, Kenji and Gull, Theodore and Hamann, Wolf-Rainer and Oskinova, Lida and Ignace, Rosina and Hoffman, Jennifer L. and Hole, Karen Tabetha and Lomax, Jamie R.}, title = {A COORDINATED X-RAY AND OPTICAL CAMPAIGN OF THE NEAREST MASSIVE ECLIPSING BINARY, delta ORIONIS Aa. II. X-RAY VARIABILITY}, series = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, volume = {809}, journal = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, number = {2}, publisher = {IOP Publ. Ltd.}, address = {Bristol}, issn = {0004-637X}, doi = {10.1088/0004-637X/809/2/133}, pages = {21}, year = {2015}, abstract = {We present time-resolved and phase-resolved variability studies of an extensive X-ray high-resolution spectral data set of the delta Ori Aa binary system. The four observations, obtained with Chandra ACIS HETGS, have a total exposure time of approximate to 479 ks and provide nearly complete binary phase coverage. Variability of the total X-ray flux in the range of 5-25 is is confirmed, with a maximum amplitude of about +/- 15\% within a single approximate to 125 ks observation. Periods of 4.76 and 2.04 days are found in the total X-ray flux, as well as an apparent overall increase in the flux level throughout the nine-day observational campaign. Using 40 ks contiguous spectra derived from the original observations, we investigate the variability of emission line parameters and ratios. Several emission lines are shown to be variable, including S XV, Si XIII, and Ne IX. For the first time, variations of the X-ray emission line widths as a function of the binary phase are found in a binary system, with the smallest widths at phi = 0.0 when the secondary delta Ori Aa2 is at the inferior conjunction. Using 3D hydrodynamic modeling of the interacting winds, we relate the emission line width variability to the presence of a wind cavity created by a wind-wind collision, which is effectively void of embedded wind shocks and is carved out of the X-ray-producing primary wind, thus producing phase-locked X-ray variability.}, language = {en} } @article{PabloRichardsonMoffatetal.2015, author = {Pablo, Herbert and Richardson, Noel D. and Moffat, Anthony F. J. and Corcoran, Michael and Shenar, Tomer and Benvenuto, Omar and Fuller, Jim and Naze, Yael and Hoffman, Jennifer L. and Miroshnichenko, Anatoly and Apellaniz, Jesus Maiz and Evans, Nancy and Eversberg, Thomas and Gayley, Ken and Gull, Ted and Hamaguchi, Kenji and Hamann, Wolf-Rainer and Henrichs, Huib and Hole, Tabetha and Ignace, Richard and Iping, Rosina and Lauer, Jennifer and Leutenegger, Maurice and Lomax, Jamie and Nichols, Joy and Oskinova, Lida and Owocki, Stan and Pollock, Andy and Russell, Christopher M. P. and Waldron, Wayne and Buil, Christian and Garrel, Thierry and Graham, Keith and Heathcote, Bernard and Lemoult, Thierry and Li, Dong and Mauclaire, Benjamin and Potter, Mike and Ribeiro, Jose and Matthews, Jaymie and Cameron, Chris and Guenther, David and Kuschnig, Rainer and Rowe, Jason and Rucinski, Slavek and Sasselov, Dimitar and Weiss, Werner}, title = {A coordinated X-Ray and optical campaign of the nearest massive eclipsing binary, delta ORIONIS Aa. III. Analysis of optical photometric (most) and spectroscopic (ground based) variations}, series = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, volume = {809}, journal = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, number = {2}, publisher = {IOP Publ. Ltd.}, address = {Bristol}, issn = {0004-637X}, doi = {10.1088/0004-637X/809/2/134}, pages = {11}, year = {2015}, abstract = {We report on both high-precision photometry from the Microvariability and Oscillations of Stars (MOST) space telescope and ground-based spectroscopy of the triple system delta Ori A, consisting of a binary O9.5II+early-B (Aa1 and Aa2) with P = 5.7 days, and a more distant tertiary (O9 IV P > 400 years). This data was collected in concert with X-ray spectroscopy from the Chandra X-ray Observatory. Thanks to continuous coverage for three weeks, the MOST light curve reveals clear eclipses between Aa1 and Aa2 for the first time in non-phased data. From the spectroscopy, we have a well-constrained radial velocity (RV) curve of Aa1. While we are unable to recover RV variations of the secondary star, we are able to constrain several fundamental parameters of this system and determine an approximate mass of the primary using apsidal motion. We also detected second order modulations at 12 separate frequencies with spacings indicative of tidally influenced oscillations. These spacings have never been seen in a massive binary, making this system one of only a handful of such binaries that show evidence for tidally induced pulsations.}, language = {en} } @article{ShenarOskinovaHamannetal.2015, author = {Shenar, Tomer and Oskinova, Lida and Hamann, Wolf-Rainer and Corcoran, Michael F. and Moffat, Anthony F. J. and Pablo, Herbert and Richardson, Noel D. and Waldron, Wayne L. and Huenemoerder, David P. and Maiz Apellaniz, Jesus and Nichols, Joy S. and Todt, Helge Tobias and Naze, Yael and Hoffman, Jennifer L. and Pollock, Andy M. T. and Negueruela, Ignacio}, title = {A coordinated X-Ray and optical campaign of the nearest massive eclipsing binary, delta ORIONIS Aa. IV. A multiwavelength, non-lte spectroscopic analysis}, series = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, volume = {809}, journal = {The astrophysical journal : an international review of spectroscopy and astronomical physics}, number = {2}, publisher = {IOP Publ. Ltd.}, address = {Bristol}, issn = {0004-637X}, doi = {10.1088/0004-637X/809/2/135}, pages = {20}, year = {2015}, abstract = {Eclipsing systems of massive stars allow one to explore the properties of their components in great detail. We perform a multi-wavelength, non-LTE analysis of the three components of the massive multiple system delta Ori A, focusing on the fundamental stellar properties, stellar winds, and X-ray characteristics of the system. The primary's distance-independent parameters turn out to be characteristic for its spectral type (O9.5 II), but usage of the Hipparcos parallax yields surprisingly low values for the mass, radius, and luminosity. Consistent values follow only if delta Ori lies at about twice the Hipparcos distance, in the vicinity of the sigma-Orionis cluster. The primary and tertiary dominate the spectrum and leave the secondary only marginally detectable. We estimate the V-band magnitude difference between primary and secondary to be Delta V approximate to 2.(m)8. The inferred parameters suggest that the secondary is an early B-type dwarf (approximate to B1 V), while the tertiary is an early B-type subgiant (approximate to B0 IV). We find evidence for rapid turbulent velocities (similar to 200 km s(-1)) and wind inhomogeneities, partially optically thick, in the primary's wind. The bulk of the X-ray emission likely emerges from the primary's stellar wind (logL(X)/L-Bol approximate to -6.85), initiating close to the stellar surface at R-0 similar to 1.1 R-*. Accounting for clumping, the mass-loss rate of the primary is found to be log (M) over dot approximate to -6.4 (M-circle dot yr(-1))., which agrees with hydrodynamic predictions, and provides a consistent picture along the X-ray, UV, optical, and radio spectral domains.}, language = {en} } @article{ParkStolleXiongetal.2015, author = {Park, Jaeheung and Stolle, Claudia and Xiong, Chao and L{\"u}hr, Hermann and Pfaff, Robert F. and Buchert, Stephan and Martinis, Carlos R.}, title = {A dayside plasma depletion observed at midlatitudes during quiet geomagnetic conditions}, series = {Geophysical research letters}, volume = {42}, journal = {Geophysical research letters}, number = {4}, publisher = {American Geophysical Union}, address = {Washington}, issn = {0094-8276}, doi = {10.1002/2014GL062655}, pages = {967 -- 974}, year = {2015}, abstract = {In this study we investigate a dayside, midlatitude plasma depletion (DMLPD) encountered on 22 May 2014 by the Swarm and GRACE satellites, as well as ground-based instruments. The DMLPD was observed near Puerto Rico by Swarm near 10 LT under quiet geomagnetic conditions at altitudes of 475-520 km and magnetic latitudes of similar to 25 degrees-30 degrees. The DMLPD was also revealed in total electron content observations by the Saint Croix station and by the GRACE satellites (430 km) near 16 LT and near the same geographic location. The unique Swarm constellation enables the horizontal tilt of the DMLPD to be measured (35 degrees clockwise from the geomagnetic east-west direction). Ground-based airglow images at Arecibo showed no evidence for plasma density depletions during the night prior to this dayside event. The C/NOFS equatorial satellite showed evidence for very modest plasma density depletions that had rotated into the morningside from nightside. However, the equatorial depletions do not appear related to the DMLPD, for which the magnetic apex height is about 2500 km. The origins of the DMLPD are unknown, but may be related to gravity waves.}, language = {en} } @article{ToetzkeMankeGaiselmannetal.2015, author = {T{\"o}tzke, Christian and Manke, Ingo and Gaiselmann, Gerd and Bohner, John and M{\"u}ller, Bernd R. and Kupsch, Andreas and Hentschel, Manfred P. and Schmidt, Volker and Banhart, Jens and Lehnert, Werner}, title = {A dedicated compression device for high resolution X-ray tomography of compressed gas diffusion layers}, series = {Review of scientific instruments : a monthly journal devoted to scientific instruments, apparatus, and techniques}, volume = {86}, journal = {Review of scientific instruments : a monthly journal devoted to scientific instruments, apparatus, and techniques}, number = {4}, publisher = {American Institute of Physics}, address = {Melville}, issn = {0034-6748}, doi = {10.1063/1.4918291}, pages = {6}, year = {2015}, abstract = {We present an experimental approach to study the three-dimensional microstructure of gas diffusion layer (GDL) materials under realistic compression conditions. A dedicated compression device was designed that allows for synchrotron-tomographic investigation of circular samples under well-defined compression conditions. The tomographic data provide the experimental basis for stochastic modeling of nonwoven GDL materials. A plain compression tool is used to study the fiber courses in the material at different compression stages. Transport relevant geometrical parameters, such as porosity, pore size, and tortuosity distributions, are exemplarily evaluated for a GDL sample in the uncompressed state and for a compression of 30 vol.\%. To mimic the geometry of the flow-field, we employed a compression punch with an integrated channel-rib-profile. It turned out that the GDL material is homogeneously compressed under the ribs, however, much less compressed underneath the channel. GDL fibers extend far into the channel volume where they might interfere with the convective gas transport and the removal of liquid water from the cell. (C) 2015 AIP Publishing LLC.}, language = {en} } @article{BuschMeissnerPotthoffetal.2015, author = {Busch, Jan Philip and Meißner, Tobias and Potthoff, Annegret and Bleyl, Steffen and Georgi, Anett and Mackenzie, Katrin and Trabitzsch, Ralf and Werban, Ulrike and Oswald, Sascha}, title = {A field investigation on transport of carbon-supported nanoscale zero-valent iron (nZVI) in groundwater}, series = {Journal of contaminant hydrology}, volume = {181}, journal = {Journal of contaminant hydrology}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0169-7722}, doi = {10.1016/j.jconhyd.2015.03.009}, pages = {59 -- 68}, year = {2015}, abstract = {The application of nanoscale zero-valent iron (nZVI) for subsurface remediation of groundwater contaminants is a promising new technology, which can be understood as alternative to the permeable reactive barrier technique using granular iron. Dechlorination of organic contaminants by zero-valent iron seems promising. Currently, one limitation to widespread deployment is the fast agglomeration and sedimentation of nZVI in colloidal suspensions, even more so when in soils and sediments, which limits the applicability for the treatment of sources and plumes of contamination. Colloid-supported nZVI shows promising characteristics to overcome these limitations. Mobility of Carbo-Iron Colloids (CIC) - a newly developed composite material based on finely ground activated carbon as a carrier for nZVI - was tested in a field application: In this study, a horizontal dipole flow field was established between two wells separated by 53 m in a confined, natural aquifer. The injection/extraction rate was 500 L/h. Approximately 12 kg of CIC was suspended with the polyanionic stabilizer carboxymethyl cellulose. The suspension was introduced into the aquifer at the injection well. Breakthrough of CIC was observed visually and based on total particle and iron concentrations detected in samples from the extraction well. Filtration of water samples revealed a particle breakthrough of about 12\% of the amount introduced. This demonstrates high mobility of CIC particles and we suggest that nZVI carried on CIC can be used for contaminant plume remediation by in-situ formation of reactive barriers. (C) 2015 Elsevier B.V. All rights reserved.}, language = {en} } @misc{RoethleinMiettinenIgnatova2015, author = {Roethlein, Christoph and Miettinen, Markus S. and Ignatova, Zoya}, title = {A flexible approach to assess fluorescence decay functions in complex energy transfer systems}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe 819}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe 819}, number = {819}, issn = {1866-8372}, doi = {10.25932/publishup-42755}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-427557}, pages = {12}, year = {2015}, abstract = {Background: Time-correlated Forster resonance energy transfer (FRET) probes molecular distances with greater accuracy than intensity-based calculation of FRET efficiency and provides a powerful tool to study biomolecular structure and dynamics. Moreover, time-correlated photon count measurements bear additional information on the variety of donor surroundings allowing more detailed differentiation between distinct structural geometries which are typically inaccessible to general fitting solutions. Results: Here we develop a new approach based on Monte Carlo simulations of time-correlated FRET events to estimate the time-correlated single photon counts (TCSPC) histograms in complex systems. This simulation solution assesses the full statistics of time-correlated photon counts and distance distributions of fluorescently labeled biomolecules. The simulations are consistent with the theoretical predictions of the dye behavior in FRET systems with defined dye distances and measurements of randomly distributed dye solutions. We validate the simulation results using a highly heterogeneous aggregation system and explore the conditions to use this tool in complex systems. Conclusion: This approach is powerful in distinguishing distance distributions in a wide variety of experimental setups, thus providing a versatile tool to accurately distinguish between different structural assemblies in highly complex systems.}, language = {en} } @article{RoethleinMiettinenIgnatova2015, author = {R{\"o}thlein, Christoph and Miettinen, Markus S. and Ignatova, Zoya}, title = {A flexible approach to assess fluorescence decay functions in complex energy transfer systems}, series = {BMC biophysics}, volume = {8}, journal = {BMC biophysics}, publisher = {BioMed Central}, address = {London}, issn = {2046-1682}, doi = {10.1186/s13628-015-0020-z}, pages = {10}, year = {2015}, abstract = {Background: Time-correlated Forster resonance energy transfer (FRET) probes molecular distances with greater accuracy than intensity-based calculation of FRET efficiency and provides a powerful tool to study biomolecular structure and dynamics. Moreover, time-correlated photon count measurements bear additional information on the variety of donor surroundings allowing more detailed differentiation between distinct structural geometries which are typically inaccessible to general fitting solutions. Results: Here we develop a new approach based on Monte Carlo simulations of time-correlated FRET events to estimate the time-correlated single photon counts (TCSPC) histograms in complex systems. This simulation solution assesses the full statistics of time-correlated photon counts and distance distributions of fluorescently labeled biomolecules. The simulations are consistent with the theoretical predictions of the dye behavior in FRET systems with defined dye distances and measurements of randomly distributed dye solutions. We validate the simulation results using a highly heterogeneous aggregation system and explore the conditions to use this tool in complex systems. Conclusion: This approach is powerful in distinguishing distance distributions in a wide variety of experimental setups, thus providing a versatile tool to accurately distinguish between different structural assemblies in highly complex systems.}, language = {en} } @misc{FrielerLevermannElliottetal.2015, author = {Frieler, Katja and Levermann, Anders and Elliott, J. and Heinke, J. and Arneth, A. and Bierkens, M. F. P. and Ciais, Philippe and Clark, D. B. and Deryng, D. and Doell, P. and Falloon, P. and Fekete, B. and Folberth, Christian and Friend, A. D. and Gellhorn, C. and Gosling, S. N. and Haddeland, I. and Khabarov, N. and Lomas, M. and Masaki, Y. and Nishina, K. and Neumann, K. and Oki, T. and Pavlick, R. and Ruane, A. C. and Schmid, E. and Schmitz, C. and Stacke, T. and Stehfest, E. and Tang, Q. and Wisser, D. and Huber, V. and Piontek, Franziska and Warszawski, L. and Schewe, Jacob and Lotze-Campen, Hermann and Schellnhuber, Hans Joachim}, title = {A framework for the cross-sectoral integration of multi-model impact projections}, series = {Earth system dynamics}, journal = {Earth system dynamics}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-407968}, pages = {14}, year = {2015}, abstract = {Climate change and its impacts already pose considerable challenges for societies that will further increase with global warming (IPCC, 2014a, b). Uncertainties of the climatic response to greenhouse gas emissions include the potential passing of large-scale tipping points (e.g. Lenton et al., 2008; Levermann et al., 2012; Schellnhuber, 2010) and changes in extreme meteorological events (Field et al., 2012) with complex impacts on societies (Hallegatte et al., 2013). Thus climate change mitigation is considered a necessary societal response for avoiding uncontrollable impacts (Conference of the Parties, 2010). On the other hand, large-scale climate change mitigation itself implies fundamental changes in, for example, the global energy system. The associated challenges come on top of others that derive from equally important ethical imperatives like the fulfilment of increasing food demand that may draw on the same resources. For example, ensuring food security for a growing population may require an expansion of cropland, thereby reducing natural carbon sinks or the area available for bio-energy production. So far, available studies addressing this problem have relied on individual impact models, ignoring uncertainty in crop model and biome model projections. Here, we propose a probabilistic decision framework that allows for an evaluation of agricultural management and mitigation options in a multi-impact-model setting. Based on simulations generated within the Inter-Sectoral Impact Model Intercomparison Project (ISI-MIP), we outline how cross-sectorally consistent multi-model impact simulations could be used to generate the information required for robust decision making. Using an illustrative future land use pattern, we discuss the trade-off between potential gains in crop production and associated losses in natural carbon sinks in the new multiple crop-and biome-model setting. In addition, crop and water model simulations are combined to explore irrigation increases as one possible measure of agricultural intensification that could limit the expansion of cropland required in response to climate change and growing food demand. This example shows that current impact model uncertainties pose an important challenge to long-term mitigation planning and must not be ignored in long-term strategic decision making.}, language = {en} } @article{FrielerLevermannElliottetal.2015, author = {Frieler, Katja and Levermann, Anders and Elliott, J. and Heinke, Jens and Arneth, A. and Bierkens, M. F. P. and Ciais, Philippe and Clark, D. B. and Deryng, D. and Doell, P. and Falloon, P. and Fekete, B. and Folberth, Christian and Friend, A. D. and Gellhorn, C. and Gosling, S. N. and Haddeland, I. and Khabarov, N. and Lomas, M. and Masaki, Y. and Nishina, K. and Neumann, K. and Oki, T. and Pavlick, R. and Ruane, A. C. and Schmid, E. and Schmitz, C. and Stacke, T. and Stehfest, E. and Tang, Q. and Wisser, D. and Huber, Veronika and Piontek, Franziska and Warszawski, Lila and Schewe, Jacob and Lotze-Campen, Hermann and Schellnhuber, Hans Joachim}, title = {A framework for the cross-sectoral integration of multi-model impact projections}, series = {Earth system dynamics}, volume = {6}, journal = {Earth system dynamics}, number = {2}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {2190-4979}, doi = {10.5194/esd-6-447-2015}, pages = {447 -- 460}, year = {2015}, abstract = {Climate change and its impacts already pose considerable challenges for societies that will further increase with global warming (IPCC, 2014a, b). Uncertainties of the climatic response to greenhouse gas emissions include the potential passing of large-scale tipping points (e.g. Lenton et al., 2008; Levermann et al., 2012; Schellnhuber, 2010) and changes in extreme meteorological events (Field et al., 2012) with complex impacts on societies (Hallegatte et al., 2013). Thus climate change mitigation is considered a necessary societal response for avoiding uncontrollable impacts (Conference of the Parties, 2010). On the other hand, large-scale climate change mitigation itself implies fundamental changes in, for example, the global energy system. The associated challenges come on top of others that derive from equally important ethical imperatives like the fulfilment of increasing food demand that may draw on the same resources. For example, ensuring food security for a growing population may require an expansion of cropland, thereby reducing natural carbon sinks or the area available for bio-energy production. So far, available studies addressing this problem have relied on individual impact models, ignoring uncertainty in crop model and biome model projections. Here, we propose a probabilistic decision framework that allows for an evaluation of agricultural management and mitigation options in a multi-impact-model setting. Based on simulations generated within the Inter-Sectoral Impact Model Intercomparison Project (ISI-MIP), we outline how cross-sectorally consistent multi-model impact simulations could be used to generate the information required for robust decision making. Using an illustrative future land use pattern, we discuss the trade-off between potential gains in crop production and associated losses in natural carbon sinks in the new multiple crop-and biome-model setting. In addition, crop and water model simulations are combined to explore irrigation increases as one possible measure of agricultural intensification that could limit the expansion of cropland required in response to climate change and growing food demand. This example shows that current impact model uncertainties pose an important challenge to long-term mitigation planning and must not be ignored in long-term strategic decision making.}, language = {en} } @article{SchwarzeRiemerEidneretal.2015, author = {Schwarze, Thomas and Riemer, Janine and Eidner, Sascha and Holdt, Hans-J{\"u}rgen}, title = {A Highly K+-Selective Two-Photon Fluorescent Probe}, series = {Chemistry - a European journal}, volume = {21}, journal = {Chemistry - a European journal}, number = {32}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {0947-6539}, doi = {10.1002/chem.201501473}, pages = {11306 -- 11310}, year = {2015}, abstract = {A highly K+-selective two-photon fluorescent probe for the in vitro monitoring of physiological K+ levels in the range of 1-100 mM is reported. The two-photon excited fluorescence (TPEF) probe shows a fluorescence enhancement (FE) by a factor of about three in the presence of 160 mM K+, independently of one-photon (OP, 430 nm) or two-photon (TP, 860 nm) excitation and comparable K+-induced FEs in the presence of competitive Na+ ions. The estimated dissociation constant (K-d) values in Na+-free solutions (K-d(OP)=(28 +/- 5) mM and K-d(TP)=(36 +/- 6) mM) and in combined K+/Na+ solutions (K-d(OP)=(38 +/- 8) mM and K-d(TP)=(46 +/- 25) mM) reflecting the high K+/Na+ selectivity of the fluorescent probe. The TP absorption cross-section (sigma(2PA)) of the TPEF probe+160 mMK(+) is 26 GM at 860 nm. Therefore, the TPEF probe is a suitable tool for the in vitro determination of K+.}, language = {en} } @incollection{KiyGessnerLuckeetal.2015, author = {Kiy, Alexander and Geßner, Hendrik and Lucke, Ulrike and Gr{\"u}newald, Franka}, title = {A Hybrid and Modular Framework for Mobile Campus Applications}, series = {i-com}, volume = {2015}, booktitle = {i-com}, number = {14}, publisher = {de Gruyter}, address = {Berlin}, issn = {2196-6826}, doi = {10.1515/icom-2015-0016}, publisher = {Universit{\"a}t Potsdam}, pages = {63 -- 73}, year = {2015}, abstract = {Mobile devices and associated applications (apps) are an indispensable part of daily life and provide access to important information anytime and anywhere. However, the availability of university-wide services in the mobile sector is still poor. If they exist they usually result from individual activities of students and teachers. Mobile applications can have an essential impact on the improvement of students' self-organization as well as on the design and enhancement of specific learning scenarios, though. This article introduces a mobile campus app framework, which integrates central campus services and decentralized learning applications. An analysis of strengths and weaknesses of different approaches is presented to summarize and evaluate them in terms of requirements, development, maintenance and operation. The article discusses the underlying service-oriented architecture that allows transferring the campus app to other universities or institutions at reasonable cost. It concludes with a presentation of the results as well as ongoing discussions and future work}, language = {en} } @article{Kneis2015, author = {Kneis, David}, title = {A lightweight framework for rapid development of object-based hydrological model engines}, series = {Environmental modelling \& software with environment data news}, volume = {68}, journal = {Environmental modelling \& software with environment data news}, publisher = {Elsevier}, address = {Oxford}, issn = {1364-8152}, doi = {10.1016/j.envsoft.2015.02.009}, pages = {110 -- 121}, year = {2015}, abstract = {Computer-based simulation models are frequently used in hydrological research and engineering but also in other fields of environmental sciences. New case studies often require existing model concepts to be adapted. Extensions may be necessary due to the peculiarities of the studied natural system or subtleties of anthropogenic control. In other cases, simplifications must be made in response to scarce data, incomplete knowledge, or restrictions set by the spatio-temporal scale of application. This paper introduces an open-source modeling framework called ECHSE designed to cope with the above-mentioned challenges. It provides a lightweight infrastructure for the rapid development of new, reusable simulation tools and, more importantly, the safe modification of existing formulations. ECHSE-based models treat the simulated system as a collection of interacting objects. Although feedbacks are generally supported, the majority of the objects' interactions is expected to be of the feed-forward type. Therefore, the ECHSE software is particularly useful in the context of hydrological catchment modeling. Conversely, it is unsuitable, e.g., for fully hydrodynamic simulations and groundwater flow modeling. The focus of the paper is put on a comprehensible outline of the ECHSE's fundamental concepts and limitations. For the purpose of illustration, a specific, ECHSE-based solution for hydrological catchment modeling is presented which has undergone testing in a number of river basins. (C) 2015 Elsevier Ltd. All rights reserved.}, language = {en} } @article{DekkerEmilssonKriegeretal.2015, author = {Dekker, Rianne and Emilsson, Henrik and Krieger, Bernhard and Scholten, Peter}, title = {A Local Dimension of Integration Policies? A Comparative Study of Berlin, Malmo, and Rotterdam}, series = {International migration review}, volume = {49}, journal = {International migration review}, number = {3}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {0197-9183}, doi = {10.1111/imre.12133}, pages = {633 -- 658}, year = {2015}, abstract = {This study examines three theses on local integration policies by a qualitative comparative case study of integration policies in three cities in three different countries (Berlin, Malmo, and Rotterdam). We found little evidence of a congruent local dimension of integration policies. Local policies resemble their national policy frameworks fairly well in terms of policy approaches and domains. Our multi-level perspective shows that this is not the result of top-down hierarchical governance, but rather of a multilevel dynamic of two-way interaction. Local policy legacies and local politics matter and national policies are also influenced by local approaches of integration.}, language = {en} } @unpublished{PetrocziBackhouseBarkoukisetal.2015, author = {Petroczi, Andrea and Backhouse, Susan H. and Barkoukis, Vassilis and Brand, Ralf and Elbe, Anne-Marie and Lazuras, Lambros and Lucidi, Fabio}, title = {A matter of mind-set in the interpretation of forensic application}, series = {International journal of drug policy}, volume = {26}, journal = {International journal of drug policy}, number = {11}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0955-3959}, doi = {10.1016/j.drugpo.2015.06.007}, pages = {1142 -- 1143}, year = {2015}, language = {en} } @misc{KuhlmannBuergerEsseretal.2015, author = {Kuhlmann, Sophie Merle and B{\"u}rger, Arne and Esser, G{\"u}nter and Hammerle, Florian}, title = {A mindfulness-based stress prevention training for medical students (MediMind)}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe 820}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe 820}, number = {820}, issn = {1866-8372}, doi = {10.25932/publishup-42756}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-427568}, pages = {13}, year = {2015}, abstract = {Background: Medical training is very demanding and associated with a high prevalence of psychological distress. Compared to the general population, medical students are at a greater risk of developing a psychological disorder. Various attempts of stress management training in medical school have achieved positive results on minimizing psychological distress; however, there are often limitations. Therefore, the use of a rigorous scientific method is needed. The present study protocol describes a randomized controlled trial to examine the effectiveness of a specifically developed mindfulness-based stress prevention training for medical students that includes selected elements of cognitive behavioral strategies (MediMind). Methods/Design: This study protocol presents a prospective randomized controlled trial, involving four assessment time points: baseline, post-intervention, one-year follow-up and five-year follow-up. The aims include evaluating the effect on stress, coping, psychological morbidity and personality traits with validated measures. Participants are allocated randomly to one of three conditions: MediMind, Autogenic Training or control group. Eligible participants are medical or dental students in the second or eighth semester of a German university. They form a population of approximately 420 students in each academic term. A final total sample size of 126 (at five-year follow-up) is targeted. The trainings (MediMind and Autogenic Training) comprise five weekly sessions lasting 90 minutes each. MediMind will be offered to participants of the control group once the five-year follow-up is completed. The allotment is randomized with a stratified allocation ratio by course of studies, semester, and gender. After descriptive statistics have been evaluated, inferential statistical analysis will be carried out with a repeated measures ANOVA-design with interactions between time and group. Effect sizes will be calculated using partial η-square values. Discussion: Potential limitations of this study are voluntary participation and the risk of attrition, especially concerning participants that are allocated to the control group. Strengths are the study design, namely random allocation, follow-up assessment, the use of control groups and inclusion of participants at different stages of medical training with the possibility of differential analysis.}, language = {en} } @article{KuhlmannBuergerEsseretal.2015, author = {Kuhlmann, Sophie Merle and B{\"u}rger, Arne and Esser, G{\"u}nter and Hammerle, Florian}, title = {A mindfulness-based stress prevention training for medical students (MediMind): study protocol for a randomized controlled trial}, series = {Trials}, volume = {16}, journal = {Trials}, publisher = {BioMed Central}, address = {London}, issn = {1745-6215}, doi = {10.1186/s13063-014-0533-9}, pages = {11}, year = {2015}, abstract = {Background: Medical training is very demanding and associated with a high prevalence of psychological distress. Compared to the general population, medical students are at a greater risk of developing a psychological disorder. Various attempts of stress management training in medical school have achieved positive results on minimizing psychological distress; however, there are often limitations. Therefore, the use of a rigorous scientific method is needed. The present study protocol describes a randomized controlled trial to examine the effectiveness of a specifically developed mindfulness-based stress prevention training for medical students that includes selected elements of cognitive behavioral strategies (MediMind). Methods/Design: This study protocol presents a prospective randomized controlled trial, involving four assessment time points: baseline, post-intervention, one-year follow-up and five-year follow-up. The aims include evaluating the effect on stress, coping, psychological morbidity and personality traits with validated measures. Participants are allocated randomly to one of three conditions: MediMind, Autogenic Training or control group. Eligible participants are medical or dental students in the second or eighth semester of a German university. They form a population of approximately 420 students in each academic term. A final total sample size of 126 (at five-year follow-up) is targeted. The trainings (MediMind and Autogenic Training) comprise five weekly sessions lasting 90 minutes each. MediMind will be offered to participants of the control group once the five-year follow-up is completed. The allotment is randomized with a stratified allocation ratio by course of studies, semester, and gender. After descriptive statistics have been evaluated, inferential statistical analysis will be carried out with a repeated measures ANOVA-design with interactions between time and group. Effect sizes will be calculated using partial.-square values. Discussion: Potential limitations of this study are voluntary participation and the risk of attrition, especially concerning participants that are allocated to the control group. Strengths are the study design, namely random allocation, follow-up assessment, the use of control groups and inclusion of participants at different stages of medical training with the possibility of differential analysis.}, language = {en} } @article{KnudsenEgholmJacobsenetal.2015, author = {Knudsen, Mads Faurschou and Egholm, David L. and Jacobsen, Bo Holm and Larsen, Nicolaj Krog and Jansen, John D. and Andersen, Jane Lund and Linge, Henriette C.}, title = {A multi-nuclide approach to constrain landscape evolution and past erosion rates in previously glaciated terrains}, series = {Quaternary geochronology : the international research and review journal on advances in quaternary dating techniques}, volume = {30}, journal = {Quaternary geochronology : the international research and review journal on advances in quaternary dating techniques}, publisher = {Elsevier}, address = {Oxford}, issn = {1871-1014}, doi = {10.1016/j.quageo.2015.08.004}, pages = {100 -- 113}, year = {2015}, abstract = {Cosmogenic nuclides are typically used to either constrain an exposure age, a burial age, or an erosion rate. Constraining the landscape history and past erosion rates in previously glaciated terrains is, however, notoriously difficult because it involves a large number of unknowns. The potential use of cosmogenic nuclides in landscapes with a complex history of exposure and erosion is therefore often quite limited. Here, we present a novel multi-nuclide approach to study the landscape evolution and past erosion rates in terrains with a complex exposure history, particularly focusing on regions that were repeatedly covered by glaciers or ice sheets during the Quaternary. The approach, based on the Markov Chain Monte Carlo (MCMC) technique, focuses on mapping the range of landscape histories that are consistent with a given set of measured cosmogenic nuclide concentrations. A fundamental assumption of the model approach is that the exposure history at the site/location can be divided into two distinct regimes: i) interglacial periods characterized by zero shielding due to overlying ice and a uniform interglacial erosion rate, and ii) glacial periods characterized by 100\% shielding and a uniform glacial erosion rate. We incorporate the exposure history in the model framework by applying a threshold value to the global marine benthic delta O-18 record and include the threshold value as a free model parameter, hereby taking into account global changes in climate. However, any available information on the glacial-interglacial history at the sampling location, in particular the timing of the last deglaciation event, is readily incorporated in the model to constrain the inverse problem. Based on the MCMC technique, the model delineates the most likely exposure history, including the glacial and interglacial erosion rates, which, in turn, makes it possible to reconstruct an exhumation history at the site. We apply the model to two landscape scenarios based on synthetic data and two landscape scenarios based on paired Be-10/Al-26 data from West Greenland, which makes it possible to quantify the denudation rate at these locations. The model framework, which currently incorporates any combination of the following nuclides Be-10, Al-26, C-14, and Ne-21, is highly flexible and can be adapted to many different landscape settings. The model framework may also be used in combination with physics-based landscape evolution models to predict nuclide concentrations at different locations in the landscape. This may help validate the landscape models via comparison to measured nuclide concentrations or to devise new effective sampling strategies. (C) 2015 The Authors. Published by Elsevier B.V.}, language = {en} } @article{MatisSchoenbornSaalfrank2015, author = {Matis, Jochen Rene and Schoenborn, Jan Boyke and Saalfrank, Peter}, title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {17}, journal = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, number = {21}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c5cp00987a}, pages = {14088 -- 14095}, year = {2015}, abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single-and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S-0 when starting from the S-1-S-0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, language = {en} } @misc{MatisSchoenbornSaalfrank2015, author = {Matis, Jochen Ren{\´e} and Sch{\"o}nborn, Jan Boyke and Saalfrank, Peter}, title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-89594}, pages = {14088 -- 14095}, year = {2015}, abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, language = {en} } @article{MatisSchoenbornSaalfrank2015, author = {Matis, Jochen Ren{\´e} and Sch{\"o}nborn, Jan Boyke and Saalfrank, Peter}, title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, series = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies}, journal = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies}, number = {17}, publisher = {The Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/C5CP00987A}, pages = {14088 -- 14095}, year = {2015}, abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, language = {en} } @article{RoderHille2015, author = {Roder, Phillip and Hille, Carsten}, title = {A Multifunctional Frontloading Approach for Repeated Recycling of a Pressure-Controlled AFM Micropipette}, series = {PLoS ONE}, volume = {10}, journal = {PLoS ONE}, number = {12}, publisher = {Public Library of Science}, address = {Lawrence, Kan.}, issn = {1932-6203}, doi = {10.1371/journal.pone.0144157}, year = {2015}, abstract = {Fluid force microscopy combines the positional accuracy and force sensitivity of an atomic force microscope (AFM) with nanofluidics via a microchanneled cantilever. However, adequate loading and cleaning procedures for such AFM micropipettes are required for various application situations. Here, a new frontloading procedure is described for an AFM micropipette functioning as a force- and pressure-controlled microscale liquid dispenser. This frontloading procedure seems especially attractive when using target substances featuring high costs or low available amounts. Here, the AFM micropipette could be filled from the tip side with liquid from a previously applied droplet with a volume of only a few μL using a short low-pressure pulse. The liquid-loaded AFM micropipettes could be then applied for experiments in air or liquid environments. AFM micropipette frontloading was evaluated with the well-known organic fluorescent dye rhodamine 6G and the AlexaFluor647-labeled antibody goat anti-rat IgG as an example of a larger biological compound. After micropipette usage, specific cleaning procedures were tested. Furthermore, a storage method is described, at which the AFM micropipettes could be stored for a few hours up to several days without drying out or clogging of the microchannel. In summary, the rapid, versatile and cost-efficient frontloading and cleaning procedure for the repeated usage of a single AFM micropipette is beneficial for various application situations from specific surface modifications through to local manipulation of living cells, and provides a simplified and faster handling for already known experiments with fluid force microscopy.}, language = {en} }