@article{HernandezGleixnerSachseetal.2017, author = {Hernandez, Martin A. and Gleixner, Gerd and Sachse, Dirk and Alvarez, Hector M.}, title = {Carbon Allocation in Rhodococcus jostii RHA1 in Response to Disruption and Overexpression of nlpR Regulatory Gene, Based on C-13-labeling Analysis}, series = {Frontiers in microbiology}, volume = {8}, journal = {Frontiers in microbiology}, publisher = {Frontiers Research Foundation}, address = {Lausanne}, issn = {1664-302X}, doi = {10.3389/fmicb.2017.01992}, pages = {11}, year = {2017}, abstract = {Nitrogen lipid regulator (NlpR) is a pleiotropic regulator that positively controls genes associated with both nitrogen and lipid metabolism in the oleaginous bacterium Rhodococcus jostii RHA1. In this study, we investigated the effect of nlpR disruption and overexpression on the assimilation of C-13-labeled glucose as carbon source, during cultivation of cells under nitrogen-limiting and nitrogen-rich conditions, respectively. Label incorporation into the total lipid extract (TLE) fraction was about 30\% lower in the mutant strain in comparison with the wild type strain under low-nitrogen conditions. Moreover, a higher C-13 abundance (similar to 60\%) into the extracellular polymeric substance fraction was observed in the mutant strain, nlpR disruption also promoted a decrease in the label incorporation into several TLE-derivative fractions including neutral lipids (NL), glycolipids (GL), phospholipids (PL), triacylglycerols (TAG), diacylglycerols (DAG), and free fatty acids (FFA), with the DAG being the most affected. In contrast, the nlpR overexpression in RHA1 cells under nitrogen-rich conditions produced an increase of the label incorporation into the TLE and its derivative NL and PL fractions, the last one being the highest C-13 enriched. In addition, a higher C-13 enrichment occurred in the TAG, DAG, and FFA fractions after nlpR induction, with the FFA fraction being the most affected within the TLE. Isotopic-labeling experiments demonstrated that NlpR regulator is contributing in oleaginous phenotype of R. jostii RHA1 to the allocation of carbon into the different lipid fractions in response to nitrogen levels, increasing the rate of carbon flux into lipid metabolism.}, language = {en} } @misc{ManzoniČapekPoradaetal.2018, author = {Manzoni, Stefano and Čapek, Petr and Porada, Philipp and Thurner, Martin and Winterdahl, Mattias and Beer, Christian and Br{\"u}chert, Volker and Frouz, Jan and Herrmann, Anke M. and Lindahl, Bj{\"o}rn D. and Lyon, Steve W. and Šantrůčkov{\´a}, Hana and Vico, Giulia and Way, Danielle}, title = {Reviews and syntheses}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, number = {1134}, issn = {1866-8372}, doi = {10.25932/publishup-44638}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-446386}, pages = {23}, year = {2018}, abstract = {The cycling of carbon (C) between the Earth surface and the atmosphere is controlled by biological and abiotic processes that regulate C storage in biogeochemical compartments and release to the atmosphere. This partitioning is quantified using various forms of C-use efficiency (CUE) - the ratio of C remaining in a system to C entering that system. Biological CUE is the fraction of C taken up allocated to biosynthesis. In soils and sediments, C storage depends also on abiotic processes, so the term C-storage efficiency (CSE) can be used. Here we first review and reconcile CUE and CSE definitions proposed for autotrophic and heterotrophic organisms and communities, food webs, whole ecosystems and watersheds, and soils and sediments using a common mathematical framework. Second, we identify general CUE patterns; for example, the actual CUE increases with improving growth conditions, and apparent CUE decreases with increasing turnover. We then synthesize > 5000CUE estimates showing that CUE decreases with increasing biological and ecological organization - from uni-cellular to multicellular organisms and from individuals to ecosystems. We conclude that CUE is an emergent property of coupled biological-abiotic systems, and it should be regarded as a flexible and scale-dependent index of the capacity of a given system to effectively retain C.}, language = {en} } @article{FranzToebbensLehmannetal.2020, author = {Franz, Alexandra and T{\"o}bbens, Daniel M. and Lehmann, Frederike and K{\"a}rgell, Martin and Schorr, Susan}, title = {The influence of deuteration on the crystal structure of hybrid halide perovskites: a temperature-dependent neutron diffraction study of FAPbBr(3)}, series = {Acta crystallographica; Section B, Structural science, crystal engineering and materials}, volume = {76}, journal = {Acta crystallographica; Section B, Structural science, crystal engineering and materials}, number = {2}, publisher = {Wiley-Blackwell}, address = {Oxford [u.a.]}, issn = {2052-5206}, doi = {10.1107/S2052520620002620}, pages = {267 -- 274}, year = {2020}, abstract = {This paper discusses the full structural solution of the hybrid perovskite formamidinium lead tribromide (FAPbBr(3)) and its temperature-dependent phase transitions in the range from 3 K to 300 K using neutron powder diffraction and synchrotron X-ray diffraction. Special emphasis is put on the influence of deuteration on formamidinium, its position in the unit cell and disordering in comparison to fully hydrogenated FAPbBr(3). The temperature-dependent measurements show that deuteration critically influences the crystal structures, i.e. results in partially-ordered temperature-dependent structural modifications in which two symmetry-independent molecule positions with additional dislocation of the molecular centre atom and molecular angle inclinations are present.}, language = {en} } @article{MartinJagerNisbetetal.2013, author = {Martin, Benjamin T. and Jager, Tjalling and Nisbet, Roger M. and Preuss, Thomas G. and Hammers-Wirtz, Monika and Grimm, Volker}, title = {Extrapolating ecotoxicological effects from individuals to populations - a generic approach based on Dynamic Energy Budget theory and individual-based modeling}, series = {Ecotoxicology}, volume = {22}, journal = {Ecotoxicology}, number = {3}, publisher = {Springer}, address = {Dordrecht}, issn = {0963-9292}, doi = {10.1007/s10646-013-1049-x}, pages = {574 -- 583}, year = {2013}, abstract = {Individual-based models (IBMs) predict how dynamics at higher levels of biological organization emerge from individual-level processes. This makes them a particularly useful tool for ecotoxicology, where the effects of toxicants are measured at the individual level but protection goals are often aimed at the population level or higher. However, one drawback of IBMs is that they require significant effort and data to design for each species. A solution would be to develop IBMs for chemical risk assessment that are based on generic individual-level models and theory. Here we show how one generic theory, Dynamic Energy Budget (DEB) theory, can be used to extrapolate the effect of toxicants measured at the individual level to effects on population dynamics. DEB is based on first principles in bioenergetics and uses a common model structure to model all species. Parameterization for a certain species is done at the individual level and allows to predict population-level effects of toxicants for a wide range of environmental conditions and toxicant concentrations. We present the general approach, which in principle can be used for all animal species, and give an example using Daphnia magna exposed to 3,4-dichloroaniline. We conclude that our generic approach holds great potential for standardized ecological risk assessment based on ecological models. Currently, available data from standard tests can directly be used for parameterization under certain circumstances, but with limited extra effort standard tests at the individual would deliver data that could considerably improve the applicability and precision of extrapolation to the population level. Specifically, the measurement of a toxicant's effect on growth in addition to reproduction, and presenting data over time as opposed to reporting a single EC50 or dose response curve at one time point.}, language = {en} } @article{MartinJagerNisbetetal.2013, author = {Martin, Benjamin T. and Jager, Tjalling and Nisbet, Roger M. and Preuss, Thomas G. and Grimm, Volker}, title = {Predicting population dynamics from the properties of individuals - a cross-level test of dynamic energy budget theory}, series = {The American naturalist : a bi-monthly journal devoted to the advancement and correlation of the biological sciences}, volume = {181}, journal = {The American naturalist : a bi-monthly journal devoted to the advancement and correlation of the biological sciences}, number = {4}, publisher = {Univ. of Chicago Press}, address = {Chicago}, issn = {0003-0147}, doi = {10.1086/669904}, pages = {506 -- 519}, year = {2013}, abstract = {Individual-based models (IBMs) are increasingly used to link the dynamics of individuals to higher levels of biological organization. Still, many IBMs are data hungry, species specific, and time-consuming to develop and analyze. Many of these issues would be resolved by using general theories of individual dynamics as the basis for IBMs. While such theories have frequently been examined at the individual level, few cross-level tests exist that also try to predict population dynamics. Here we performed a cross-level test of dynamic energy budget (DEB) theory by parameterizing an individual-based model using individual-level data of the water flea, Daphnia magna, and comparing the emerging population dynamics to independent data from population experiments. We found that DEB theory successfully predicted population growth rates and peak densities but failed to capture the decline phase. Further assumptions on food-dependent mortality of juveniles were needed to capture the population dynamics after the initial population peak. The resulting model then predicted, without further calibration, characteristic switches between small-and large-amplitude cycles, which have been observed for Daphnia. We conclude that cross-level tests help detect gaps in current individual-level theories and ultimately will lead to theory development and the establishment of a generic basis for individual-based models and ecology.}, language = {en} } @article{MartinJagerNisbetetal.2014, author = {Martin, Benjamin and Jager, Tjalling and Nisbet, Roger M. and Preuss, Thomas G. and Grimm, Volker}, title = {Limitations of extrapolating toxic effects on reproduction to the population level}, series = {Ecological applications : a publication of the Ecological Society of America}, volume = {24}, journal = {Ecological applications : a publication of the Ecological Society of America}, number = {8}, publisher = {Wiley}, address = {Washington}, issn = {1051-0761}, doi = {10.1890/14-0656.1}, pages = {1972 -- 1983}, year = {2014}, abstract = {For the ecological risk assessment of toxic chemicals, standardized tests on individuals are often used as proxies for population-level effects. Here, we address the utility of one commonly used metric, reproductive output, as a proxy for population-level effects. Because reproduction integrates the outcome of many interacting processes (e.g., feeding, growth, allocation of energy to reproduction), the observed toxic effects in a reproduction test could be due to stress on one of many processes. Although this makes reproduction a robust endpoint for detecting stress, it may mask important population-level consequences if the different physiological processes stress affects are associated with different feedback mechanisms at the population level. We therefore evaluated how an observed reduction in reproduction found in a standard reproduction test translates to effects at the population level if it is caused by hypothetical toxicants affecting different physiological processes (physiological modes of action; PMoA). For this we used two consumer-resource models: the Yodzis-Innes (YI) model, which is mathematically tractable, but requires strong assumptions of energetic equivalence among individuals as they progress through ontogeny, and an individual-based implementation of dynamic energy budget theory (DEB-IBM), which relaxes these assumptions at the expense of tractability. We identified two important feedback mechanisms controlling the link between individual- and population-level stress in the YI model. These mechanisms turned out to also be important for interpreting some of the individual-based model results; for two PMoAs, they determined the population response to stress in both models. In contrast, others stress types involved more complex feedbacks, because they asymmetrically stressed the production efficiency of reproduction and somatic growth. The feedbacks associated with different PMoAs drastically altered the link between individual- and population-level effects. For example, hypothetical stressors with different PMoAs that had equal effects on reproduction had effects ranging from a negligible decline in biomass to population extinction. Thus, reproduction tests alone are of little use for extrapolating toxicity to the population level, but we showed that the ecological relevance of standard tests could easily be improved if growth is measured along with reproduction.}, language = {en} } @article{HermanussenPulunganScheffleretal.2019, author = {Hermanussen, Michael and Pulungan, Aman B. and Scheffler, Christiane and Mumm, Rebekka and Rogol, Alan D. and Pop, Raluca and Swanson, James M. and Sonuga-Barke, Edmund and Reimann, Anna and Siniarska-Wolanska, Anna and Musalek, Martin and Bogin, Barry and Boldsen, Jesper L. and Tassenaar, (Vincent) and Groth, Detlef and Liu, Yuk-Chien and Meigen, Christof and Quanjer, Bjorn and Thompson, Kristina and Ozer, Baak Koca and Bryl, Ewa and Mamrot, Paula and Hanc, Tomasz and Koziel, Slawomir and Soderhall, Jani and Gomula, Aleksandra and Banik, Sudip Datta and Roelants, Mathieu and Veldre, Gudrun and Lieberman, Leslie Sue and Sievert, Lynnette Leidy}, title = {Meeting Reports}, series = {Pediatric Endocrinology Reviews}, volume = {16}, journal = {Pediatric Endocrinology Reviews}, number = {3}, publisher = {Medical Media}, address = {Netanya}, issn = {1565-4753}, doi = {10.17458/per.vol16.2019.hps.mr.26achauersoiree}, pages = {383 -- 400}, year = {2019}, abstract = {Thirty-one scientists met at Aschauhof, Germany to discuss the role of beliefs and self-perception on body size. In view of apparent growth stimulatory effects of dominance within the social group that is observed in social mammals, they discussed various aspects of competitive growth strategies and growth adjustments. Presentations included new data from Indonesia, a cohort-based prospective study from Merida, Yucatan, and evidence from recent meta-analyses and patterns of growth in the socially deprived. The effects of stress experienced during pregnancy and adverse childhood events were discussed, as well as obesity in school children, with emphasis on problems when using z-scores in extremely obese children. Aspects were presented on body image in African-American women, and body perception and the disappointments of menopause in view of feelings of attractiveness in different populations. Secular trends in height were presented, including short views on so called 'racial types' vs bio-plasticity, and historic data on early-life nutritional status and later-life socioeconomic outcomes during the Dutch potato famine. New tools for describing body proportions in patients with variable degrees of phocomelia were presented along with electronic growth charts. Bio-statisticians discussed the influence of randomness, community and network structures, and presented novel tools and methods for analyzing social network data.}, language = {en} } @article{TomasHomannMuttietal.2013, author = {Tomas, Sara and Homann, Martin and Mutti, Maria and Amour, Frederic and Christ, Nicolas and Immenhauser, Adrian and Agar, Susan M. and Kabiri, Lahcen}, title = {Alternation of microbial mounds and ooid shoals (Middle Jurasssic, Morocco) - response to paleoenvironmental changes}, series = {Sedimentary geology : international journal of applied and regional sedimentology}, volume = {294}, journal = {Sedimentary geology : international journal of applied and regional sedimentology}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0037-0738}, doi = {10.1016/j.sedgeo.2013.05.008}, pages = {68 -- 82}, year = {2013}, abstract = {The occurrence of neritic microbial carbonates is often related to ecological refuges, where grazers and other competitors are reduced by environmental conditions, or to post-extinction events (e.g. in the Late Devonian, Early Triassic). Here, we present evidence for Middle Jurassic (Bajocian) microbial mounds formed in the normal marine, shallow neritic setting of an inner, ramp system from the High Atlas of Morocco. The microbial mounds are embedded in cross-bedded oolitic facies. Individual mounds show low relief domal geometries (up to 3 m high and 4.5 m across), but occasionally a second generation of mounds exhibits tabular geometries (<1 m high). The domes are circular in plan view and have intact tops, lacking evidence of current influence on mound preferred growth direction or distribution patterns, or truncation. The mound fades consists almost entirely of non-laminated, micritic thrombolites with branching morphologies and fine-grained, clotted and peloidal fabrics. Normal marine biota are present but infrequent. Several lines of evidence document that microbial mound growth alternates with time intervals of active ooid shoal deposition. This notion is of general significance when compared with modern Bahamian microbialites that co-exist with active sub-aquatic dunes. Furthermore, the lack of detailed studies of Middle Jurassic, normal marine shallow neritic microbial mounds adds a strong motivation for the present study. Specifically, Bajocian mounds formed on a firmground substratum during transgressive phases under condensed sedimentation. Furthermore, a transient increase in nutrient supply in the prevailing mesotrophic setting, as suggested by the heterotrophic-dominated biota, may have controlled microbial mound stages.}, language = {en} } @article{WilkeO'BrienGerdesetal.2010, author = {Wilke, Franziska Daniela Helena and O'Brien, Patrick J. and Gerdes, Axel and Timmerman, Martin Jan and Sudo, Masafumi and Khan, M. Ahmed}, title = {The multistage exhumation history of the Kaghan Valley UHP series, NW Himalaya, Pakistan from U-Pb and Ar-40/Ar- 39 ages}, issn = {0935-1221}, doi = {10.1127/0935-1221/2010/0022-2051}, year = {2010}, abstract = {Amphibole and mica Ar-40/Ar-39 ages as well as zircon, rutile and titanite U-Pb geochronology of eclogites and associated host rocks from the Higher Himalayan Crystalline Nappes (Indian Plate) in the Upper Kaghan Valley, Pakistan allow distinction of a multistage exhumation history. An Eocene age for peak-pressure metamorphism has been obtained by phengite Ar-40/Ar-39 (47.3 +/- 0.3 Ma) and zircon U-Pb (47.3 +/- 0.4 and 47.4 +/- 0.3 Ma) ages from cover and basement gneisses. A very short-lived metamorphic peak and rapid cooling is documented by an amphibole Ar-40/Ar-39 age of 46.6 +/- 0.5 Ma and a rutile U-Pb age of 44.1 +/- 1.3 Ma from eclogites. Phengite and biotite ages from cover and basement sequences metamorphosed during the Himalayan orogeny are 34.5 +/- 0.2 to 28.1 +/- 0.2 Ma whereas youngest biotites, yielding 23.6 +/- 0.1 and 21.7 +/- 0.2 Ma, probably reflect argon partial resetting. The amphibole age, together with those derived from phengite and zircon demonstrate a rate of initial exhumation of 86-143 mm/a i.e. an extremely rapid transport of the Indian Plate continental crust from ultra-high pressure (UHP) conditions back to crustal levels (47-46 Ma for transport from 140 to 40 km depth). Subsequent exhumation (46-41 Ma, 40-35 km) slowed to about 1 mm/a at the base of the continental crust but increased again later towards slightly higher exhumation rates of ca. 2 mm/a (41-34 Ma, 35- 20 km). This indicates a change from buoyancy-driven exhumation at mantle depths to compression forces related to continent-continent collision and accompanied crustal folding, thrusting and stacking that finally exposed the former deeply-buried rocks.}, language = {en} } @article{AlonsoBookhagenCarrapaetal.2006, author = {Alonso, Ricardo N. and Bookhagen, Bodo and Carrapa, Barbara and Coutand, Isabelle and Haschke, Michael and Hilley, George E. and Schoenbohm, Lindsay M. and Sobel, Edward and Strecker, Manfred and Trauth, Martin H. and Villanueva, Arturo}, title = {Tectonics, climate and landscape evolution of the Southern Central Andes : the Argentine Puna Plateau and adjacent regions between 22 and 30°S}, isbn = {978-3-540- 24329-8}, year = {2006}, language = {en} } @article{LevermannWinkelmannNowickietal.2014, author = {Levermann, Anders and Winkelmann, Ricarda and Nowicki, S. and Fastook, J. L. and Frieler, Katja and Greve, R. and Hellmer, H. H. and Martin, M. A. and Meinshausen, Malte and Mengel, Matthias and Payne, A. J. and Pollard, D. and Sato, T. and Timmermann, R. and Wang, Wei Li and Bindschadler, Robert A.}, title = {Projecting antarctic ice discharge using response functions from SeaRISE ice-sheet models}, series = {Earth system dynamics}, volume = {5}, journal = {Earth system dynamics}, number = {2}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {2190-4979}, doi = {10.5194/esd-5-271-2014}, pages = {271 -- 293}, year = {2014}, abstract = {The largest uncertainty in projections of future sea-level change results from the potentially changing dynamical ice discharge from Antarctica. Basal ice-shelf melting induced by a warming ocean has been identified as a major cause for additional ice flow across the grounding line. Here we attempt to estimate the uncertainty range of future ice discharge from Antarctica by combining uncertainty in the climatic forcing, the oceanic response and the ice-sheet model response. The uncertainty in the global mean temperature increase is obtained from historically constrained emulations with the MAGICC-6.0 (Model for the Assessment of Greenhouse gas Induced Climate Change) model. The oceanic forcing is derived from scaling of the subsurface with the atmospheric warming from 19 comprehensive climate models of the Coupled Model Intercomparison Project (CMIP-5) and two ocean models from the EU-project Ice2Sea. The dynamic ice-sheet response is derived from linear response functions for basal ice-shelf melting for four different Antarctic drainage regions using experiments from the Sea-level Response to Ice Sheet Evolution (SeaRISE) intercomparison project with five different Antarctic ice-sheet models. The resulting uncertainty range for the historic Antarctic contribution to global sea-level rise from 1992 to 2011 agrees with the observed contribution for this period if we use the three ice-sheet models with an explicit representation of ice-shelf dynamics and account for the time-delayed warming of the oceanic subsurface compared to the surface air temperature. The median of the additional ice loss for the 21st century is computed to 0.07 m (66\% range: 0.02-0.14 m; 90\% range: 0.0-0.23 m) of global sea-level equivalent for the low-emission RCP-2.6 (Representative Concentration Pathway) scenario and 0.09 m (66\% range: 0.04-0.21 m; 90\% range: 0.01-0.37 m) for the strongest RCP-8.5. Assuming no time delay between the atmospheric warming and the oceanic subsurface, these values increase to 0.09 m (66\% range: 0.04-0.17 m; 90\% range: 0.02-0.25 m) for RCP-2.6 and 0.15 m (66\% range: 0.07-0.28 m; 90\% range: 0.04-0.43 m) for RCP-8.5. All probability distributions are highly skewed towards high values. The applied ice-sheet models are coarse resolution with limitations in the representation of grounding-line motion. Within the constraints of the applied methods, the uncertainty induced from different ice-sheet models is smaller than that induced by the external forcing to the ice sheets.}, language = {en} } @article{MartinWinkelmannHaseloffetal.2011, author = {Martin, Maria A. and Winkelmann, Ricarda and Haseloff, M. and Albrecht, Tanja and Bueler, Ed and Khroulev, C. and Levermann, Anders}, title = {The Potsdam parallel ice sheet model (PISM-PIK) - Part 2: Dynamic equilibrium simulation of the Antarctic ice sheet}, series = {The Cryosphere : TC ; an interactive open access journal of the European Geosciences Union}, volume = {5}, journal = {The Cryosphere : TC ; an interactive open access journal of the European Geosciences Union}, number = {3}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {1994-0416}, doi = {10.5194/tc-5-727-2011}, pages = {727 -- 740}, year = {2011}, abstract = {We present a dynamic equilibrium simulation of the ice sheet-shelf system on Antarctica with the Potsdam Parallel Ice Sheet Model (PISM-PIK). The simulation is initialized with present-day conditions for bed topography and ice thickness and then run to steady state with constant present-day surface mass balance. Surface temperature and sub-shelf basal melt distribution are parameterized. Grounding lines and calving fronts are free to evolve, and their modeled equilibrium state is compared to observational data. A physically-motivated calving law based on horizontal spreading rates allows for realistic calving fronts for various types of shelves. Steady-state dynamics including surface velocity and ice flux are analyzed for whole Antarctica and the Ronne-Filchner and Ross ice shelf areas in particular. The results show that the different flow regimes in sheet and shelves, and the transition zone between them, are captured reasonably well, supporting the approach of superposition of SIA and SSA for the representation of fast motion of grounded ice. This approach also leads to a natural emergence of sliding-dominated flow in stream-like features in this new 3-D marine ice sheet model.}, language = {en} } @article{GrimmAugusiakFocksetal.2014, author = {Grimm, Volker and Augusiak, Jacqueline and Focks, Andreas and Frank, Beatrice M. and Gabsi, Faten and Johnston, Alice S. A. and Liu, Chun and Martin, Benjamin T. and Meli, Mattia and Radchuk, Viktoriia and Thorbek, Pernille and Railsback, Steven Floyd}, title = {Towards better modelling and decision support: Documenting model development, testing, and analysis using TRACE}, series = {Ecological modelling : international journal on ecological modelling and engineering and systems ecolog}, volume = {280}, 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.2014.01.018}, pages = {129 -- 139}, year = {2014}, abstract = {The potential of ecological models for supporting environmental decision making is increasingly acknowledged. However, it often remains unclear whether a model is realistic and reliable enough. Good practice for developing and testing ecological models has not yet been established. Therefore, TRACE, a general framework for documenting a model's rationale, design, and testing was recently suggested. Originally TRACE was aimed at documenting good modelling practice. However, the word 'documentation' does not convey TRACE's urgency. Therefore, we re-define TRACE as a tool for planning, performing, and documenting good modelling practice. TRACE documents should provide convincing evidence that a model was thoughtfully designed, correctly implemented, thoroughly tested, well understood, and appropriately used for its intended purpose. TRACE documents link the science underlying a model to its application, thereby also linking modellers and model users, for example stakeholders, decision makers, and developers of policies. We report on first experiences in producing TRACE documents. We found that the original idea underlying TRACE was valid, but to make its use more coherent and efficient, an update of its structure and more specific guidance for its use are needed. The updated TRACE format follows the recently developed framework of model 'evaludation': the entire process of establishing model quality and credibility throughout all stages of model development, analysis, and application. TRACE thus becomes a tool for planning, documenting, and assessing model evaludation, which includes understanding the rationale behind a model and its envisaged use. We introduce the new structure and revised terminology of TRACE and provide examples. (C) 2014 Elsevier B.V. All rights reserved.}, language = {en} } @article{KnieUtechtZhaoetal.2014, author = {Knie, Christopher and Utecht, Manuel Martin and Zhao, Fangli and Kulla, Hannes and Kovalenko, Sergey and Brouwer, Albert M. and Saalfrank, Peter and Hecht, Stefan and Bleger, David}, title = {ortho-Fluoroazobenzenes: visible light switches with very long-lived Z isomers}, series = {Chemistry - a European journal}, volume = {20}, journal = {Chemistry - a European journal}, number = {50}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {0947-6539}, doi = {10.1002/chem.201404649}, pages = {16492 -- 16501}, year = {2014}, abstract = {Improving the photochemical properties of molecular photoswitches is crucial for the development of light-responsive systems in materials and life sciences. ortho-Fluoroazobenzenes are a new class of rationally designed photochromic azo compounds with optimized properties, such as the ability to isomerize with visible light only, high photoconversions, and unprecedented robust bistable character. Introducing sigma-electron-withdrawing F atoms ortho to the N=N unit leads to both an effective separation of the n -> pi* bands of the E and Z isomers, thus offering the possibility of using these two transitions for selectively inducing E/Z iso-merizations, and greatly enhanced thermal stability of the Z isomers. Additional para-electron-withdrawing groups (EWGs) work in concert with ortho-F atoms, giving rise to enhanced separation of the n -> pi* transitions. A comprehensive study of the effect of substitution on the key photochemical properties of ortho-fluoroazobenzenes is reported herein. In particular, the position, number, and nature of the EWGs have been varied, and the visible light photoconversions, quantum yields of isomerization, and thermal stabilities have been measured and rationalized by DFT calculations.}, language = {en} } @article{FoersterDeocampoAsratetal.2018, author = {Foerster, Verena and Deocampo, Daniel M. and Asrat, Asfawossen and G{\"u}nter, Christina and Junginger, Annett and Kr{\"a}mer, Kai Hauke and Stroncik, Nicole A. and Trauth, Martin H.}, title = {Towards an understanding of climate proxy formation in the Chew Bahir basin, southern Ethiopian Rift}, series = {Palaeogeography, palaeoclimatology, palaeoecology : an international journal for the geo-sciences}, volume = {501}, journal = {Palaeogeography, palaeoclimatology, palaeoecology : an international journal for the geo-sciences}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0031-0182}, doi = {10.1016/j.palaeo.2018.04.009}, pages = {111 -- 123}, year = {2018}, abstract = {Deciphering paleoclimate from lake sediments is a challenge due to the complex relationship between climate parameters and sediment composition. Here we show the links between potassium (K) concentrations in the sediments of the Chew Bahir basin in the Southern Ethiopian Rift and fluctuations in the catchment precipitation/evaporation balance. Our micro-X-ray fluorescence and X-ray diffraction results suggest that the most likely process linking climate with potassium concentrations is the authigenic illitization of smectites during episodes of higher alkalinity and salinity in the closed -basin lake, due to a drier climate. Whole-rock and clay size fraction analyses suggest that illitization of the Chew Bahir clay minerals with increasing evaporation is enhanced by octahedral Al-to-Mg substitution in the clay minerals, with the resulting layer charge increase facilitating potassium-fixation. Linking mineralogy with geochemistry shows the links between hydroclimatic control, process and formation of the Chew Bahir K patterns, in the context of well-known and widely documented eastern African climate fluctuations over the last 45,000 years. These results indicate characteristic mineral alteration patterns associated with orbitally controlled wet-dry cycles such as the African Humid Period (similar to 15-5 ka) or high-latitude controlled climate events such as the Younger Dryas (similar to 12.8-11.6 ka) chronozone. Determining the impact of authigenic mineral alteration on the Chew Bahir records enables the interpretation of the previously established pXRF-derived aridity proxy K and provides a better paleohydrological understanding of complex climate proxy formation.}, language = {en} } @article{WienholdMacriNouaillesetal.2018, author = {Wienhold, Sandra-Maria and Macri, Mario and Nouailles, Geraldine and Dietert, Kristina and Gurtner, Corinne and Gruber, Achim D. and Heimesaat, Markus M. and Lienau, Jasmin and Schumacher, Fabian and Kleuser, Burkhard and Opitz, Bastian and Suttorp, Norbert and Witzenrath, Martin and M{\"u}ller-Redetzky, Holger C.}, title = {Ventilator-induced lung injury is aggravated by antibiotic mediated microbiota depletion in mice}, series = {Critical Care}, volume = {22}, journal = {Critical Care}, number = {282}, publisher = {BMC}, address = {London}, issn = {1466-609X}, doi = {10.1186/s13054-018-2213-8}, pages = {12}, year = {2018}, abstract = {BackgroundAntibiotic exposure alters the microbiota, which can impact the inflammatory immune responses. Critically ill patients frequently receive antibiotic treatment and are often subjected to mechanical ventilation, which may induce local and systemic inflammatory responses and development of ventilator-induced lung injury (VILI). The aim of this study was to investigate whether disruption of the microbiota by antibiotic therapy prior to mechanical ventilation affects pulmonary inflammatory responses and thereby the development of VILI.MethodsMice underwent 6-8weeks of enteral antibiotic combination treatment until absence of cultivable bacteria in fecal samples was confirmed. Control mice were housed equally throughout this period. VILI was induced 3 days after completing the antibiotic treatment protocol, by high tidal volume (HTV) ventilation (34ml/kg; positive end-expiratory pressure=2 cmH(2)O) for 4h. Differences in lung function, oxygenation index, pulmonary vascular leakage, macroscopic assessment of lung injury, and leukocyte and lymphocyte differentiation were assessed. Control groups of mice ventilated with low tidal volume and non-ventilated mice were analyzed accordingly.ResultsAntibiotic-induced microbiota depletion prior to HTV ventilation led to aggravation of VILI, as shown by increased pulmonary permeability, increased oxygenation index, decreased pulmonary compliance, enhanced macroscopic lung injury, and increased cytokine/chemokine levels in lung homogenates.ConclusionsDepletion of the microbiota by broad-spectrum antibiotics prior to HTV ventilation renders mice more susceptible to developing VILI, which could be clinically relevant for critically ill patients frequently receiving broad-spectrum antibiotics.}, language = {en} } @article{SellbergMcQueenLaksmonoetal.2015, author = {Sellberg, Jonas A. and McQueen, Trevor A. and Laksmono, Hartawan and Schreck, Simon and Beye, Martin and DePonte, Daniel P. and Kennedy, Brian and Nordlund, Dennis and Sierra, Raymond G. and Schlesinger, Daniel and Tokushima, Takashi and Zhovtobriukh, Iurii and Eckert, Sebastian and Segtnan, Vegard H. and Ogasawara, Hirohito and Kubicek, Katharina and Techert, Simone and Bergmann, Uwe and Dakovski, Georgi L. and Schlotter, William F. and Harada, Yoshihisa and Bogan, Michael J. and Wernet, Philippe and F{\"o}hlisch, Alexander and Pettersson, Lars G. M. and Nilsson, Anders}, title = {X-ray emission spectroscopy of bulk liquid water in "no-man's land"}, series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, volume = {142}, journal = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, number = {4}, publisher = {American Institute of Physics}, address = {Melville}, issn = {0021-9606}, doi = {10.1063/1.4905603}, pages = {9}, year = {2015}, abstract = {The structure of bulk liquid water was recently probed by x-ray scattering below the temperature limit of homogeneous nucleation (T-H) of similar to 232 K [J. A. Sellberg et al., Nature 510, 381-384 (2014)]. Here, we utilize a similar approach to study the structure of bulk liquid water below T-H using oxygen K-edge x-ray emission spectroscopy (XES). Based on previous XES experiments [T. Tokushima et al., Chem. Phys. Lett. 460, 387-400 (2008)] at higher temperatures, we expected the ratio of the 1b(1)' and 1b(1)" peaks associated with the lone-pair orbital in water to change strongly upon deep supercooling as the coordination of the hydrogen (H-) bonds becomes tetrahedral. In contrast, we observed only minor changes in the lone-pair spectral region, challenging an interpretation in terms of two interconverting species. A number of alternative hypotheses to explain the results are put forward and discussed. Although the spectra can be explained by various contributions from these hypotheses, we here emphasize the interpretation that the line shape of each component changes dramatically when approaching lower temperatures, where, in particular, the peak assigned to the proposed disordered component would become more symmetrical as vibrational interference becomes more important. (C) 2015 AIP Publishing LLC.}, language = {en} } @article{JayNorellEckertetal.2018, author = {Jay, Raphael M. and Norell, Jesper and Eckert, Sebastian and Hantschmann, Markus and Beye, Martin and Kennedy, Brian and Quevedo, Wilson and Schlotter, William F. and Dakovski, Georgi L. and Minitti, Michael P. and Hoffmann, Matthias C. and Mitra, Ankush and Moeller, Stefan P. and Nordlund, Dennis and Zhang, Wenkai and Liang, Huiyang W. and Kunnus, Kristian and Kubicek, Katharina and Techert, Simone A. and Lundberg, Marcus and Wernet, Philippe and Gaffney, Kelly and Odelius, Michael and F{\"o}hlisch, Alexander}, title = {Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering}, series = {The journal of physical chemistry letters}, volume = {9}, journal = {The journal of physical chemistry letters}, number = {12}, publisher = {American Chemical Society}, address = {Washington}, issn = {1948-7185}, doi = {10.1021/acs.jpclett.8b01429}, pages = {3538 -- 3543}, year = {2018}, abstract = {Soft X-ray spectroscopies are ideal probes of the local valence electronic structure of photocatalytically active metal sites. Here, we apply the selectivity of time resolved resonant inelastic X-ray scattering at the iron L-edge to the transient charge distribution of an optically excited charge-transfer state in aqueous ferricyanide. Through comparison to steady-state spectra and quantum chemical calculations, the coupled effects of valence-shell closing and ligand-hole creation are experimentally and theoretically disentangled and described in terms of orbital occupancy, metal-ligand covalency, and ligand field splitting, thereby extending established steady-state concepts to the excited-state domain. pi-Back-donation is found to be mainly determined by the metal site occupation, whereas the ligand hole instead influences sigma-donation. Our results demonstrate how ultrafast resonant inelastic X-ray scattering can help characterize local charge distributions around catalytic metal centers in short-lived charge-transfer excited states, as a step toward future rationalization and tailoring of photocatalytic capabilities of transition-metal complexes.}, language = {en} } @article{SchreckBeyeSellbergetal.2014, author = {Schreck, Simon and Beye, Martin and Sellberg, Jonas A. and McQueen, Trevor and Laksmono, Hartawan and Kennedy, Brian and Eckert, Sebastian and Schlesinger, Daniel and Nordlund, Dennis and Ogasawara, Hirohito and Sierra, Raymond G. and Segtnan, Vegard H. and Kubicek, Katharina and Schlotter, William F. and Dakovski, Georgi L. and Moeller, Stefan P. and Bergmann, Uwe and Techert, Simone and Pettersson, Lars G. M. and Wernet, Philippe and Bogan, Michael J. and Harada, Yoshihisa and Nilsson, Anders and F{\"o}hlisch, Alexander}, title = {Reabsorption of soft x-ray emission at high x-ray free-electron laserfluences}, series = {Physical review letters}, volume = {113}, journal = {Physical review letters}, number = {15}, publisher = {American Physical Society}, address = {College Park}, issn = {0031-9007}, doi = {10.1103/PhysRevLett.113.153002}, pages = {6}, year = {2014}, abstract = {We report on oxygen K-edge soft x-ray emission spectroscopy from a liquid water jet at the Linac Coherent Light Source. We observe significant changes in the spectral content when tuning over a wide range of incident x-ray fluences. In addition the total emission yield decreases at high fluences. These modifications result from reabsorption of x-ray emission by valence-excited molecules generated by the Auger cascade. Our observations have major implications for future x-ray emission studies at intense x-ray sources. We highlight the importance of the x-ray pulse length with respect to the core-hole lifetime.}, language = {en} } @article{ReifarthBekirBapolisietal.2022, author = {Reifarth, Martin and Bekir, Marek and Bapolisi, Alain M. and Titov, Evgenii and Nusshardt, Fabian and Nowaczyk, Julius and Grigoriev, Dmitry and Sharma, Anjali and Saalfrank, Peter and Santer, Svetlana and Hartlieb, Matthias and B{\"o}ker, Alexander}, title = {A dual pH- and light-responsive spiropyrane-based surfactant}, series = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition}, volume = {61}, journal = {Angewandte Chemie : a journal of the Gesellschaft Deutscher Chemiker ; International edition}, number = {21}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1433-7851}, doi = {10.1002/anie.202114687}, pages = {10}, year = {2022}, abstract = {A cationic surfactant containing a spiropyrane unit is prepared exhibiting a dual-responsive adjustability of its surface-active characteristics. The switching mechanism of the system relies on the reversible conversion of the non-ionic spiropyrane (SP) to a zwitterionic merocyanine (MC) and can be controlled by adjusting the pH value and via light, resulting in a pH-dependent photoactivity: While the compound possesses a pronounced difference in surface activity between both forms under acidic conditions, this behavior is suppressed at a neutral pH level. The underlying switching processes are investigated in detail, and a thermodynamic explanation based on a combination of theoretical and experimental results is provided. This complex stimuli-responsive behavior enables remote-control of colloidal systems. To demonstrate its applicability, the surfactant is utilized for the pH-dependent manipulation of oil-in-water emulsions.}, language = {en} }