@article{ArhammarPietzschBocketal.2011, author = {Arhammar, C. and Pietzsch, Annette and Bock, Nicolas and Holmstroem, Erik and Araujo, C. Moyses and Grasjo, Johan and Zhao, Shuxi and Green, Sara and Peery, T. and Hennies, Franz and Amerioun, Shahrad and F{\"o}hlisch, Alexander and Schlappa, Justine and Schmitt, Thorsten and Strocov, Vladimir N. and Niklasson, Gunnar A. and Wallace, Duane C. and Rubensson, Jan-Erik and Johansson, Borje and Ahuja, Rajeev C.}, title = {Unveiling the complex electronic structure of amorphous metal oxides}, series = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {108}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {16}, publisher = {National Acad. of Sciences}, address = {Washington}, issn = {0027-8424}, doi = {10.1073/pnas.1019698108}, pages = {6355 -- 6360}, year = {2011}, abstract = {Amorphous materials represent a large and important emerging area of material's science. Amorphous oxides are key technological oxides in applications such as a gate dielectric in Complementary metal-oxide semiconductor devices and in Silicon-Oxide-Nitride-Oxide-Silicon and TANOS (TaN-Al2O3-Si3N4-SiO2-Silicon) flash memories. These technologies are required for the high packing density of today's integrated circuits. Therefore the investigation of defect states in these structures is crucial. In this work we present X-ray synchrotron measurements, with an energy resolution which is about 5-10 times higher than is attainable with standard spectrometers, of amorphous alumina. We demonstrate that our experimental results are in agreement with calculated spectra of amorphous alumina which we have generated by stochastic quenching. This first principles method, which we have recently developed, is found to be superior to molecular dynamics in simulating the rapid gas to solid transition that takes place as this material is deposited for thin film applications. We detect and analyze in detail states in the band gap that originate from oxygen pairs. Similar states were previously found in amorphous alumina by other spectroscopic methods and were assigned to oxygen vacancies claimed to act mutually as electron and hole traps. The oxygen pairs which we probe in this work act as hole traps only and will influence the information retention in electronic devices. In amorphous silica oxygen pairs have already been found, thus they may be a feature which is characteristic also of other amorphous metal oxides.}, language = {en} } @article{SoliveresvanderPlasManningetal.2016, author = {Soliveres, Santiago and van der Plas, Fons and Manning, Peter and Prati, Daniel and Gossner, Martin M. and Renner, Swen C. and Alt, Fabian and Arndt, Hartmut and Baumgartner, Vanessa and Binkenstein, Julia and Birkhofer, Klaus and Blaser, Stefan and Bl{\"u}thgen, Nico and Boch, Steffen and B{\"o}hm, Stefan and B{\"o}rschig, Carmen and Buscot, Francois and Diek{\"o}tter, Tim and Heinze, Johannes and H{\"o}lzel, Norbert and Jung, Kirsten and Klaus, Valentin H. and Kleinebecker, Till and Klemmer, Sandra and Krauss, Jochen and Lange, Markus and Morris, E. Kathryn and M{\"u}ller, J{\"o}rg and Oelmann, Yvonne and Overmann, J{\"o}rg and Pasalic, Esther and Rillig, Matthias C. and Schaefer, H. Martin and Schloter, Michael and Schmitt, Barbara and Sch{\"o}ning, Ingo and Schrumpf, Marion and Sikorski, Johannes and Socher, Stephanie A. and Solly, Emily F. and Sonnemann, Ilja and Sorkau, Elisabeth and Steckel, Juliane and Steffan-Dewenter, Ingolf and Stempfhuber, Barbara and Tschapka, Marco and T{\"u}rke, Manfred and Venter, Paul C. and Weiner, Christiane N. and Weisser, Wolfgang W. and Werner, Michael and Westphal, Catrin and Wilcke, Wolfgang and Wolters, Volkmar and Wubet, Tesfaye and Wurst, Susanne and Fischer, Markus and Allan, Eric}, title = {Biodiversity at multiple trophic levels is needed for ecosystem multifunctionality}, series = {Nature : the international weekly journal of science}, volume = {536}, journal = {Nature : the international weekly journal of science}, publisher = {Nature Publ. Group}, address = {London}, issn = {0028-0836}, doi = {10.1038/nature19092}, pages = {456 -- +}, year = {2016}, language = {en} } @article{TosiCapaccioniCapriaetal.2019, author = {Tosi, Federico and Capaccioni, F. and Capria, M. T. and Mottola, Stefano and Zinzi, A. and Ciarniello, M. and Filacchione, G. and Hofstadter, M. and Fonti, S. and Formisano, M. and Kappel, David and K{\"u}hrt, E. and Leyrat, C. and Vincent, J-B and Arnold, G. and De Sanctis, M. C. and Longobardo, Andrea and Palomba, E. and Raponi, A. and Rousseau, Batiste and Schmitt, Bernard and Barucci, Maria Antonietta and Bellucci, Giancarlo and Benkhoff, Johannes and Bockelee-Morvan, D. and Cerroni, P. and Combe, J-Ph and Despan, D. and Erard, St{\´e}phane and Mancarella, F. and McCord, T. B. and Migliorini, Alessandra and Orofino, V and Piccioni, G.}, title = {The changing temperature of the nucleus of comet 67P induced by morphological and seasonal effects}, series = {Nature astronomy}, volume = {3}, journal = {Nature astronomy}, number = {7}, publisher = {Nature Publ. Group}, address = {London}, issn = {2397-3366}, doi = {10.1038/s41550-019-0740-0}, pages = {649 -- 658}, year = {2019}, abstract = {Knowledge of the surface temperature distribution on a comet's nucleus and its temporal evolution at different timescales is key to constraining its thermophysical properties and understanding the physical processes that take place at and below the surface. Here we report on time-resolved maps of comet 67P/Churyumov-Gerasimenko retrieved on the basis of infrared data acquired by the Visible InfraRed and Thermal Imaging Spectrometer (VIRTIS) onboard the Rosetta orbiter in 2014, over a roughly two-month period in the pre-perihelion phase at heliocentric distances between 3.62 and 3.31 au from the Sun. We find that at a spatial resolution ≤15 m per pixel, the measured temperatures point out the major effect that self-heating, due to the complex shape of the nucleus, has on the diurnal temperature variation. The bilobate nucleus of comet 67P also induces daytime shadowing effects, which result in large thermal gradients. Over longer periods, VIRTIS-derived temperature values reveal seasonal changes driven by decreasing heliocentric distance combined with an increasing abundance of ice within the uppermost centimetre-thick layer, which implies the possibility of having a largely pristine nucleus interior already in the shallow subsurface}, language = {en} } @article{AllanManningAltetal.2015, author = {Allan, Eric and Manning, Pete and Alt, Fabian and Binkenstein, Julia and Blaser, Stefan and Bl{\"u}thgen, Nico and B{\"o}hm, Stefan and Grassein, Fabrice and H{\"o}lzel, Norbert and Klaus, Valentin H. and Kleinebecker, Till and Morris, E. Kathryn and Oelmann, Yvonne and Prati, Daniel and Renner, Swen C. and Rillig, Matthias C. and Schaefer, Martin and Schloter, Michael and Schmitt, Barbara and Sch{\"o}ning, Ingo and Schrumpf, Marion and Solly, Emily and Sorkau, Elisabeth and Steckel, Juliane and Steffen-Dewenter, Ingolf and Stempfhuber, Barbara and Tschapka, Marco and Weiner, Christiane N. and Weisser, Wolfgang W. and Werner, Michael and Westphal, Catrin and Wilcke, Wolfgang and Fischer, Markus}, title = {Land use intensification alters ecosystem multifunctionality via loss of biodiversity and changes to functional composition}, series = {Ecology letters}, volume = {18}, journal = {Ecology letters}, number = {8}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {1461-023X}, doi = {10.1111/ele.12469}, pages = {834 -- 843}, year = {2015}, abstract = {Global change, especially land-use intensification, affects human well-being by impacting the delivery of multiple ecosystem services (multifunctionality). However, whether biodiversity loss is a major component of global change effects on multifunctionality in real-world ecosystems, as in experimental ones, remains unclear. Therefore, we assessed biodiversity, functional composition and 14 ecosystem services on 150 agricultural grasslands differing in land-use intensity. We also introduce five multifunctionality measures in which ecosystem services were weighted according to realistic land-use objectives. We found that indirect land-use effects, i.e. those mediated by biodiversity loss and by changes to functional composition, were as strong as direct effects on average. Their strength varied with land-use objectives and regional context. Biodiversity loss explained indirect effects in a region of intermediate productivity and was most damaging when land-use objectives favoured supporting and cultural services. In contrast, functional composition shifts, towards fast-growing plant species, strongly increased provisioning services in more inherently unproductive grasslands.}, language = {en} } @article{QuiricoMorozSchmittetal.2016, author = {Quirico, E. and Moroz, Liubov V. and Schmitt, B. and Arnold, Gabriele and Faure, M. and Beck, P. and Bonal, L. and Ciarniello, M. and Capaccioni, F. and Filacchione, G. and Erard, S. and Leyrat, C. and Bockelee-Morvan, D. and Zinzi, A. and Palomba, E. and Drossart, P. and Tosi, F. and Capria, M. T. and De Sanctis, M. C. and Raponi, A. and Fonti, S. and Mancarella, F. and Orofino, V. and Barucci, A. and Blecka, M. I. and Carlson, R. and Despan, D. and Faure, A. and Fornasier, S. and Gudipati, M. S. and Longobardo, A. and Markus, K. and Mennella, V. and Merlin, F. and Piccioni, G. and Rousseau, B. and Taylor, F.}, title = {Refractory and semi-volatile organics at the surface of comet 67P/Churyumov-Gerasimenko: Insights from the VIRTIS/Rosetta imaging spectrometer}, series = {Icarus : international journal of solar system studies}, volume = {272}, journal = {Icarus : international journal of solar system studies}, publisher = {Elsevier}, address = {San Diego}, organization = {Rosetta VIRTIS Team}, issn = {0019-1035}, doi = {10.1016/j.icarus.2016.02.028}, pages = {32 -- 47}, year = {2016}, abstract = {The VIRTIS (Visible, Infrared and Thermal Imaging Spectrometer) instrument aboard the Rosetta spacecraft has performed extensive spectral mapping of the surface of comet 67P/Churyumov-Gerasimenko in the range 0.3-5 mu m. The reflectance spectra collected across the surface display a low reflectance factor over the whole spectral range, two spectral slopes in the visible and near-infrared ranges and a broad absorption band centered at 3.2 mu m. The first two of these characteristics are typical of dark small bodies of the Solar System and are difficult to interpret in terms of composition. Moreover, solar wind irradiation may modify the structure and composition of surface materials and there is no unequivocal interpretation of these spectra devoid of vibrational bands. To circumvent these problems, we consider the composition of cometary grains analyzed in the laboratory to constrain the nature of the cometary materials and consider results on surface rejuvenation and solar wind processing provided by the OSIRIS and ROSINA instruments, respectively. Our results lead to five main conclusions: (i) The low albedo of comet 67P/CG is accounted for by a dark refractory polyaromatic carbonaceous component mixed with opaque minerals. VIRTIS data do not provide direct insights into the nature of these opaque minerals. However, according to the composition of cometary grains analyzed in the laboratory, we infer that they consist of Fe-Ni alloys and FeS sulfides. (ii) A semi-volatile component, consisting of a complex mix of low weight molecular species not volatilized at T similar to 220 K, is likely a major carrier of the 3.2 p.m band. Water ice contributes significantly to this feature in the neck region but not in other regions of the comet. COOH in carboxylic acids is the only chemical group that encompasses the broad width of this feature. It appears as a highly plausible candidate along with the NH4+ ion. (iii) Photolytic/thermal residues, produced in the laboratory from interstellar ice analogs, are potentially good spectral analogs. (iv) No hydrated minerals were identified and our data support the lack of genetic links with the CI, CR and CM primitive chondrites. This concerns in particular the Orgueil chondrite, previously suspected to have been of cometary origin. (v) The comparison between fresh and aged terrains revealed no effect of solar wind irradiation on the 3.2 mu m band. This is consistent with the presence of efficient resurfacing processes such as dust transport from the interior to the surface, as revealed by the OSIRIS camera. (C) 2016 Elsevier Inc. All rights reserved.}, language = {en} } @article{ToySutherlandTownendetal.2017, author = {Toy, Virginia Gail and Sutherland, Rupert and Townend, John and Allen, Michael J. and Becroft, Leeza and Boles, Austin and Boulton, Carolyn and Carpenter, Brett and Cooper, Alan and Cox, Simon C. and Daube, Christopher and Faulkner, D. R. and Halfpenny, Angela and Kato, Naoki and Keys, Stephen and Kirilova, Martina and Kometani, Yusuke and Little, Timothy and Mariani, Elisabetta and Melosh, Benjamin and Menzies, Catriona D. and Morales, Luiz and Morgan, Chance and Mori, Hiroshi and Niemeijer, Andre and Norris, Richard and Prior, David and Sauer, Katrina and Schleicher, Anja Maria and Shigematsu, Norio and Teagle, Damon A. H. and Tobin, Harold and Valdez, Robert and Williams, Jack and Yeo, Samantha and Baratin, Laura-May and Barth, Nicolas and Benson, Adrian and Boese, Carolin and C{\´e}l{\´e}rier, Bernard and Chamberlain, Calum J. and Conze, Ronald and Coussens, Jamie and Craw, Lisa and Doan, Mai-Linh and Eccles, Jennifer and Grieve, Jason and Grochowski, Julia and Gulley, Anton and Howarth, Jamie and Jacobs, Katrina and Janku-Capova, Lucie and Jeppson, Tamara and Langridge, Robert and Mallyon, Deirdre and Marx, Ray and Massiot, C{\´e}cile and Mathewson, Loren and Moore, Josephine and Nishikawa, Osamu and Pooley, Brent and Pyne, Alex and Savage, Martha K. and Schmitt, Doug and Taylor-Offord, Sam and Upton, Phaedra and Weaver, Konrad C. and Wiersberg, Thomas and Zimmer, Martin}, title = {Bedrock geology of DFDP-2B, central Alpine Fault, New Zealand}, series = {New Zealand journal of geology and geophysics : an international journal of the geoscience of New Zealand, the Pacific Rim, and Antarctica ; NZJG}, volume = {60}, journal = {New Zealand journal of geology and geophysics : an international journal of the geoscience of New Zealand, the Pacific Rim, and Antarctica ; NZJG}, number = {4}, publisher = {Taylor \& Francis}, address = {Abingdon}, organization = {DFDP-2 Sci Team}, issn = {0028-8306}, doi = {10.1080/00288306.2017.1375533}, pages = {497 -- 518}, year = {2017}, abstract = {During the second phase of the Alpine Fault, Deep Fault Drilling Project (DFDP) in the Whataroa River, South Westland, New Zealand, bedrock was encountered in the DFDP-2B borehole from 238.5-893.2 m Measured Depth (MD). Continuous sampling and meso- to microscale characterisation of whole rock cuttings established that, in sequence, the borehole sampled amphibolite facies, Torlesse Composite Terrane-derived schists, protomylonites and mylonites, terminating 200-400 m above an Alpine Fault Principal Slip Zone (PSZ) with a maximum dip of 62°. The most diagnostic structural features of increasing PSZ proximity were the occurrence of shear bands and reduction in mean quartz grain sizes. A change in composition to greater mica:quartz + feldspar, most markedly below c. 700 m MD, is inferred to result from either heterogeneous sampling or a change in lithology related to alteration. Major oxide variations suggest the fault-proximal Alpine Fault alteration zone, as previously defined in DFDP-1 core, was not sampled.}, language = {en} } @article{SoliveresManningPratietal.2016, author = {Soliveres, Santiago and Manning, Peter and Prati, Daniel and Gossner, Martin M. and Alt, Fabian and Arndt, Hartmut and Baumgartner, Vanessa and Binkenstein, Julia and Birkhofer, Klaus and Blaser, Stefan and Bluethgen, Nico and Boch, Steffen and Boehm, Stefan and Boerschig, Carmen and Buscot, Francois and Diekoetter, Tim and Heinze, Johannes and Hoelzel, Norbert and Jung, Kirsten and Klaus, Valentin H. and Klein, Alexandra-Maria and Kleinebecker, Till and Klemmer, Sandra and Krauss, Jochen and Lange, Markus and Morris, E. Kathryn and Mueller, Joerg and Oelmann, Yvonne and Overmann, J{\"o}rg and Pasalic, Esther and Renner, Swen C. and Rillig, Matthias C. and Schaefer, H. Martin and Schloter, Michael and Schmitt, Barbara and Schoening, Ingo and Schrumpf, Marion and Sikorski, Johannes and Socher, Stephanie A. and Solly, Emily F. and Sonnemann, Ilja and Sorkau, Elisabeth and Steckel, Juliane and Steffan-Dewenter, Ingolf and Stempfhuber, Barbara and Tschapka, Marco and Tuerke, Manfred and Venter, Paul and Weiner, Christiane N. and Weisser, Wolfgang W. and Werner, Michael and Westphal, Catrin and Wilcke, Wolfgang and Wolters, Volkmar and Wubet, Tesfaye and Wurst, Susanne and Fischer, Markus and Allan, Eric}, title = {Locally rare species influence grassland ecosystem multifunctionality}, series = {Philosophical transactions of the Royal Society of London : B, Biological sciences}, volume = {371}, journal = {Philosophical transactions of the Royal Society of London : B, Biological sciences}, publisher = {Royal Society}, address = {London}, issn = {0962-8436}, doi = {10.1098/rstb.2015.0269}, pages = {3175 -- 3185}, year = {2016}, abstract = {Species diversity promotes the delivery of multiple ecosystem functions (multifunctionality). However, the relative functional importance of rare and common species in driving the biodiversity multifunctionality relationship remains unknown. We studied the relationship between the diversity of rare and common species (according to their local abundances and across nine different trophic groups), and multifunctionality indices derived from 14 ecosystem functions on 150 grasslands across a land use intensity (LUI) gradient. The diversity of above- and below-ground rare species had opposite effects, with rare above-ground species being associated with high levels of multifunctionality, probably because their effects on different functions did not trade off against each other. Conversely, common species were only related to average, not high, levels of multifunctionality, and their functional effects declined with LUI. Apart from the community level effects of diversity, we found significant positive associations between the abundance of individual species and multifunctionality in 6\% of the species tested. Species specific functional effects were best predicted by their response to LUI: species that declined in abundance with land use intensification were those associated with higher levels of multifunctionality. Our results highlight the importance of rare species for ecosystem multifunctionality and help guiding future conservation priorities.}, language = {en} } @article{RobradeOskinovaSchmittetal.2018, author = {Robrade, Jan and Oskinova, Lida and Schmitt, J. H. M. M. and Leto, Paolo and Trigilio, C.}, title = {Outstanding X-ray emission from the stellar radio pulsar CU Virginis}, series = {Astronomy and astrophysics : an international weekly journal}, volume = {619}, journal = {Astronomy and astrophysics : an international weekly journal}, publisher = {EDP Sciences}, address = {Les Ulis}, issn = {1432-0746}, doi = {10.1051/0004-6361/201833492}, pages = {6}, year = {2018}, abstract = {Context. Among the intermediate-mass magnetic chemically peculiar (MCP) stars, CU Vir is one of the most intriguing objects. Its 100\% circularly polarized beams of radio emission sweep the Earth as the star rotates, thereby making this strongly magnetic star the prototype of a class of nondegenerate stellar radio pulsars. While CU Vir is well studied in radio, its high-energy properties are not known. Yet, X-ray emission is expected from stellar magnetospheres and confined stellar winds. Aims. Using X-ray data we aim to test CU Vir for intrinsic X-ray emission and investigate mechanisms responsible for its generation. Methods. We present X-ray observations performed with XMM-Newton and Chandra and study obtained X-ray images, light curves, and spectra. Basic X-ray properties are derived from spectral modelling and are compared with model predictions. In this context we investigate potential thermal and nonthermal X-ray emission scenarios. Results. We detect an X-ray source at the position of CU Vir. With LX approximate to 3 x 10(28) erg s(-1) it is moderately X-ray bright, but the spectrum is extremely hard compared to other Ap stars. Spectral modelling requires multi-component models with predominant hot plasma at temperatures of about T-X = 25MK or, alternatively, a nonthermal spectral component. Both types of model provide a virtually equivalent description of the X-ray spectra. The Chandra observation was performed six years later than those by XMM-Newton, yet the source has similar X-ray flux and spectrum, suggesting a steady and persistent X-ray emission. This is further confirmed by the X-ray light curves that show only mild X-ray variability. Conclusions. CU Vir is also an exceptional star at X-ray energies. To explain its full X-ray properties, a generating mechanism beyond standard explanations, like the presence of a low-mass companion or magnetically confined wind-shocks, is required. Magnetospheric activity might be present or, as proposed for fast-rotating strongly magnetic Bp stars, the X-ray emission of CU Vir is predominantly auroral in nature.}, language = {en} } @article{RousseauErardBecketal.2018, author = {Rousseau, Batiste and Erard, St{\´e}phane and Beck, P. and Quirico, Eric and Schmitt, B. and Brissaud, O. and Montes-Hernandez, G. and Capaccioni, F. and Filacchione, Gianrico and Bockelee-Morvan, Dominique and Leyrat, C. and Ciarniello, M. and Raponi, Andrea and Kappel, David and Arnold, G. and Moroz, L. V. and Palomba, Ernesto and Tosi, Federico}, title = {Laboratory simulations of the Vis-NIR spectra of comet 67P using sub-mu m sized cosmochemical analogues}, series = {Icarus : international journal of solar system studies}, volume = {306}, journal = {Icarus : international journal of solar system studies}, publisher = {Elsevier}, address = {San Diego}, organization = {VIRTIS Team}, issn = {0019-1035}, doi = {10.1016/j.icarus.2017.10.015}, pages = {306 -- 318}, year = {2018}, abstract = {Laboratory spectral measurements of relevant analogue materials were performed in the framework of the Rosetta mission in order to explain the surface spectral properties of comet 67P. Fine powders of coal, iron sulphides, silicates and their mixtures were prepared and their spectra measured in the Vis-IR range. These spectra are compared to a reference spectrum of 67P nucleus obtained with the VIRTIS/Rosetta instrument up to 2.7 mu m, excluding the organics band centred at 3.2 mu m. The species used are known to be chemical analogues for cometary materials which could be present at the surface of 67P. Grain sizes of the powders range from tens of nanometres to hundreds of micrometres. Some of the mixtures studied here actually reach the very low reflectance level observed by VIRTIS on 67P. The best match is provided by a mixture of sub-micron coal, pyrrhotite, and silicates. Grain sizes are in agreement with the sizes of the dust particles detected by the GIADA, MIDAS and COSIMA instruments on board Rosetta. The coal used in the experiment is responsible for the spectral slope in the visible and infrared ranges. Pyrrhotite, which is strongly absorbing, is responsible for the low albedo observed in the NIR. The darkest components dominate the spectra, especially within intimate mixtures. Depending on sample preparation, pyrrhotite can coat the coal and silicate aggregates. Such coating effects can affect the spectra as much as particle size. In contrast, silicates seem to play a minor role. (c) 2017 Elsevier Inc. All rights reserved.}, language = {en} } @article{BrunsteinSchmitt2004, author = {Brunstein, Joachim Clemens and Schmitt, C. H.}, title = {Assessing individual differences in achievement motivation with the Implicit Association Test}, issn = {0092-6566}, year = {2004}, abstract = {The authors examined the validity of an Implicit Association Test (Greenwald, McGhee, \& Schwartz, 1998) for assessing individual differences in achievement tendencies. Eighty-eight students completed an IAT and explicit self- ratings of achievement orientation, and were then administered a mental concentration test that they performed either in the presence or in the absence of achievement-related feedback. Implicit and explicit measures of achievement orientation were uncorrelated. Under feedback, the IAT uniquely predicted students' test performance but failed to predict their self-reported task enjoyment. Conversely, explicit self-ratings were unrelated to test performance but uniquely related to subjective accounts of task enjoyment. Without feedback, individual differences in both performance and enjoyment were independent of differences in either of the two achievement orientation measures. (C) 2004 Elsevier Inc. All rights reserved}, language = {en} } @article{RadeKukicSchmittRawel2011, author = {Rade-Kukic, Koralja and Schmitt, C. and Rawel, Harshadrai Manilal}, title = {Formation of conjugates between beta-lactoglobulin and allyl isothiocyanate effect on protein heat aggregation, foaming and emulsifying properties}, series = {Food hydrocolloids}, volume = {25}, journal = {Food hydrocolloids}, number = {4}, publisher = {Elsevier}, address = {Oxford}, issn = {0268-005X}, doi = {10.1016/j.foodhyd.2010.08.018}, pages = {694 -- 706}, year = {2011}, abstract = {Whey proteins are widely used food ingredients due to their nutritional and functional properties (gelling, emulsifying, foaming). Owning to their structure (free thiol group, lysine residues, hydrophobic pocket), they can also be used as carriers for bioactives. In this study, conjugates between beta-lactoglobulin (beta-lg), and a bioactive metabolite from Brassicaceae vegetables, allyl isothiocyanate (AITC) were formed. Heat aggregation behavior (85 degrees C, 15 min), foaming and emulsifying properties of conjugates, at pH 4.0 and 7.1, were evaluated. Conjugates were formed by incubating beta-lg (0.5 mM) with AITC (0.05-20 mM) in water at pH 8.5 and room temperature. AITC primarily reacted with beta-lg's free thiol group (K-D = 0.2 +/- 0.1 mM) and thereafter with its amino groups (K-D 10.8 +/- 3.4 mM). AITC binding destabilized secondary and tertiary structure of beta-lg at pH 7.1, whereas induced molten globule conformation at pH 4.0. Conjugation reduced the heat aggregation of beta-lg at pH 7.1, while promoting it at pH 4.0. Conjugates adsorbed faster to air/water and oil/water interfaces at pH 4.0 than at pH 7.1. After 30 min, air/water surface tension was lower at pH 4.0 (47 mN m(-1)) than at pH 7.1 (57 mN m(-1)), while the surface tension of the oil/water interface was 8 mN m(-1) at both pHs. Foams produced with beta-lg-AITC conjugates at pH 4.0 exhibited higher volume and liquid stabilities compared to foams obtained at pH 7.1. Emulsions formed with conjugates at both pHs were destabilized by creaming due to flocculation, but coalescence was prevented. This study revealed that whey protein could potentially be used for the delivery of isothiocyanates in the form of foam or emulsion-based products.}, language = {en} } @article{MetzRotheSchmitt1999, author = {Metz, Anna-Marie and Rothe, Heinz-J{\"u}rgen and Schmitt, C. H}, title = {Arbeitsbedingte psychische Belastungen - Analye, Bewertung und Intervention}, year = {1999}, language = {de} } @article{VazdaCruzErtanCoutoetal.2017, author = {Vaz da Cruz, Vinicius and Ertan, Emelie and Couto, Rafael C. and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Guimaraes, Freddy F. and {\AA}gren, Hans and Odelius, Michael and F{\"o}hlisch, Alexander and Kimberg, Victor}, title = {A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {19}, journal = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/c7cp01215b}, pages = {19573 -- 19589}, year = {2017}, abstract = {In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.}, language = {en} } @article{VazdaCruzEckertIannuzzietal.2019, author = {Vaz da Cruz, Vinicius and Eckert, Sebastian and Iannuzzi, Marcella and Ertan, Emelie and Pietzsch, Annette and Couto, Rafael C. and Niskanen, Johannes and Fondell, Mattis and Dantz, Marcus and Schmitt, Thorsten and Lu, Xingye and McNally, Daniel and Jay, Raphael Martin and Kimberg, Victor and F{\"o}hlisch, Alexander and Odelius, Michael}, title = {Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering}, series = {Nature Communications}, volume = {10}, journal = {Nature Communications}, publisher = {Nature Publ. Group}, address = {London}, issn = {2041-1723}, doi = {10.1038/s41467-019-08979-4}, pages = {9}, year = {2019}, abstract = {Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.}, language = {en} } @article{EckertVazdaCruzErtanetal.2018, author = {Eckert, Sebastian and Vaz da Cruz, Vinicius and Ertan, Emelie and Ignatova, Nina and Polyutov, Sergey and Couto, Rafael C. and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Odelius, Michael and F{\"o}hlisch, Alexander}, title = {One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays}, series = {Physical review : A, Atomic, molecular, and optical physics}, volume = {97}, journal = {Physical review : A, Atomic, molecular, and optical physics}, number = {5}, publisher = {American Physical Society}, address = {College Park}, issn = {2469-9926}, doi = {10.1103/PhysRevA.97.053410}, pages = {7}, year = {2018}, abstract = {The concept of the potential-energy surface (PES) and directional reaction coordinates is the backbone of our description of chemical reaction mechanisms. Although the eigenenergies of the nuclear Hamiltonian uniquely link a PES to its spectrum, this information is in general experimentally inaccessible in large polyatomic systems. This is due to (near) degenerate rovibrational levels across the parameter space of all degrees of freedom, which effectively forms a pseudospectrum given by the centers of gravity of groups of close-lying vibrational levels. We show here that resonant inelastic x-ray scattering (RIXS) constitutes an ideal probe for revealing one-dimensional cuts through the ground-state PES of molecular systems, even far away from the equilibrium geometry, where the independent-mode picture is broken. We strictly link the center of gravity of close-lying vibrational peaks in RIXS to a pseudospectrum which is shown to coincide with the eigenvalues of an effective one-dimensional Hamiltonian along the propagation coordinate of the core-excited wave packet. This concept, combined with directional and site selectivity of the core-excited states, allows us to experimentally extract cuts through the ground-state PES along three complementary directions for the showcase H2O molecule.}, language = {en} } @article{ErtanSavchenkoIgnatovaetal.2018, author = {Ertan, Emelie and Savchenko, Viktoriia and Ignatova, Nina and Vaz da Cruz, Vinicius and Couto, Rafael C. and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and F{\"o}hlisch, Alexander and Odelius, Michael and Kimberg, Victor}, title = {Ultrafast dissociation features in RIXS spectra of the water molecule}, series = {Physical chemistry, chemical physics : a journal of European Chemical Societies}, volume = {20}, 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/c8cp01807c}, pages = {14384 -- 14397}, year = {2018}, abstract = {In this combined theoretical and experimental study we report on an analysis of the resonant inelastic X-ray scattering (RIXS) spectra of gas phase water via the lowest dissociative core-excited state |1s-1O4a11〉. We focus on the spectral feature near the dissociation limit of the electronic ground state. We show that the narrow atomic-like peak consists of the overlapping contribution from the RIXS channels back to the ground state and to the first valence excited state |1b-114a11〉 of the molecule. The spectral feature has signatures of ultrafast dissociation (UFD) in the core-excited state, as we show by means of ab initio calculations and time-dependent nuclear wave packet simulations. We show that the electronically elastic RIXS channel gives substantial contribution to the atomic-like resonance due to the strong bond length dependence of the magnitude and orientation of the transition dipole moment. By studying the RIXS for an excitation energy scan over the core-excited state resonance, we can understand and single out the molecular and atomic-like contributions in the decay to the lowest valence-excited state. Our study is complemented by a theoretical discussion of RIXS in the case of isotopically substituted water (HDO and D2O) where the nuclear dynamics is significantly affected by the heavier fragments' mass.}, language = {en} } @article{CoutoCruzErtanetal.2017, author = {Couto, Rafael C. and Cruz, Vinicius V. and Ertan, Emelie and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Guimaraes, Freddy F. and Agren, Hans and Odelius, Michael and Kimberg, Victor and F{\"o}hlisch, Alexander}, title = {Selective gating to vibrational modes through resonant X-ray scattering}, series = {Nature Communications}, volume = {8}, journal = {Nature Communications}, publisher = {Nature Publ. Group}, address = {London}, issn = {2041-1723}, doi = {10.1038/ncomms14165}, pages = {7}, year = {2017}, abstract = {The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.}, language = {en} } @misc{CoutoCruzErtanetal.2017, author = {Couto, Rafael C. and Cruz, Vinicius V. and Ertan, Emelie and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Guimar{\~a}es, Freddy F. and {\AA}gren, Hans and Gel'mukhanov, Faris and Odelius, Michael and Kimberg, Victor and F{\"o}hlisch, Alexander}, title = {Selective gating to vibrational modes through resonant X-ray scattering}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, number = {1124}, issn = {1866-8372}, doi = {10.25932/publishup-43692}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-436926}, pages = {9}, year = {2017}, abstract = {The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.}, language = {en} } @misc{VazdaCruzErtanCoutoetal.2017, author = {Vaz da Cruz, Vinicius and Ertan, Emelie and Couto, Rafael C. and Eckert, Sebastian and Fondell, Mattis and Dantz, Marcus and Kennedy, Brian and Schmitt, Thorsten and Pietzsch, Annette and Guimar{\~a}es, Freddy F. and {\AA}gren, Hans and Gel'mukhanov, Faris and Odelius, Michael and F{\"o}hlisch, Alexander and Kimberg, Victor}, title = {A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering}, series = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe}, number = {781}, issn = {1866-8372}, doi = {10.25932/publishup-43690}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-436901}, pages = {19573 -- 19589}, year = {2017}, abstract = {In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.}, language = {en} } @article{delPapaHongnPowelletal.2013, author = {del Papa, C. and Hongn, Fernando D. and Powell, J. and Payrola, P. and Do Campo, M. and Strecker, Manfred and Petrinovic, I. and Schmitt, A. K. and Pereyra, R.}, title = {Middle Eocene-Oligocene broken-foreland evolution in the Andean Calchaqui Valley, NW Argentina: insights from stratigraphic, structural and provenance studies}, series = {BASIN RESEARCH}, volume = {25}, journal = {BASIN RESEARCH}, number = {5}, publisher = {WILEY-BLACKWELL}, address = {HOBOKEN}, issn = {0950-091X}, doi = {10.1111/bre.12018}, pages = {574 -- 593}, year = {2013}, abstract = {Two end-member models have been proposed for the Paleogene Andean foreland: a simple W-E migrating foreland model and a broken-foreland model. We present new stratigraphic, sedimentological and structural data from the Paleogene Quebrada de los Colorados (QLC) Formation, in the Eastern Cordillera, with which to test these two different models. Basin-wide unconformities, growthstrata and changes in provenance indicate deposition of the QLC Formation in a tectonically active basin. Both west- and east-vergent structures, rooted in the basement, controlled the deposition and distribution of the QLC Formation from the Middle Eocene to the Early Miocene. The provenance analysis indicates that the main source areas were basement blocks, like the Paleozoic Oire Eruptive Complex, uplifted during Paleogene shortening, and that delimits the eastern boundary of the present-day intraorogenic Puna plateau. A comparison of the QLC sedimentary basin-fill pattern with those of adjacent Paleogene basins in the Puna plateau and in the Santa Barbara System highlights the presence of discrete depozones. These reflect the early compartmentalization of the foreland, rather than a stepwise advance of the deformation front of a thrust belt. The early Tertiary foreland of the southern central Andes is represented by a ca. 250-km-wide area comprising several deformation zones (Arizaro, Macon, Copalayo and Calchaqui) in which doubly vergent or asymmetric structures, rooted in the basement, were generated. Hence, classical foreland model is difficult to apply in this Paleogene basin; and our data and interpretation agree with a broken-foreland model.}, language = {en} } @unpublished{AsendorpfConnerDeFruytetal.2013, author = {Asendorpf, Jens B. and Conner, Mark and De Fruyt, Filip and De Houwer, Jan and Denissen, Jaap J. A. and Fiedler, Klaus and Fiedler, Susann and Funder, David C. and Kliegl, Reinhold and Nosek, Brian A. and Perugini, Marco and Roberts, Brent W. and Schmitt, Manfred and Van Aken, Marcel A. G. and Weber, Hannelore and Wicherts, Jelte M.}, title = {Replication is more than hitting the lottery twice}, series = {European journal of personality}, volume = {27}, journal = {European journal of personality}, number = {2}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {0890-2070}, pages = {138 -- 144}, year = {2013}, abstract = {The main goal of our target article was to provide concrete recommendations for improving the replicability of research findings. Most of the comments focus on this point. In addition, a few comments were concerned with the distinction between replicability and generalizability and the role of theory in replication. We address all comments within the conceptual structure of the target article and hope to convince readers that replication in psychological science amounts to much more than hitting the lottery twice.}, language = {en} } @article{AsendorpfConnerDeFruytetal.2013, author = {Asendorpf, Jens B. and Conner, Mark and De Fruyt, Filip and De Houwer, Jan and Denissen, Jaap J. A. and Fiedler, Klaus and Fiedler, Susann and Funder, David C. and Kliegl, Reinhold and Nosek, Brian A. and Perugini, Marco and Roberts, Brent W. and Schmitt, Manfred and vanAken, Marcel A. G. and Weber, Hannelore and Wicherts, Jelte M.}, title = {Recommendations for increasing replicability in psychology}, series = {European journal of personality}, volume = {27}, journal = {European journal of personality}, number = {2}, publisher = {Wiley-Blackwell}, address = {Hoboken}, issn = {0890-2070}, doi = {10.1002/per.1919}, pages = {108 -- 119}, year = {2013}, abstract = {Replicability of findings is at the heart of any empirical science. The aim of this article is to move the current replicability debate in psychology towards concrete recommendations for improvement. We focus on research practices but also offer guidelines for reviewers, editors, journal management, teachers, granting institutions, and university promotion committees, highlighting some of the emerging and existing practical solutions that can facilitate implementation of these recommendations. The challenges for improving replicability in psychological science are systemic. Improvement can occur only if changes are made at many levels of practice, evaluation, and reward.}, language = {en} }